HEADER TRANSFERASE/TRANSFERASE INHIBITOR 11-MAR-11 3R1Y
TITLE CDK2 IN COMPLEX WITH INHIBITOR KVR-1-134
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: CYCLIN-DEPENDENT KINASE 2;
COMPND 3 CHAIN: A;
COMPND 4 SYNONYM: CDK2, CELL DIVISION PROTEIN KINASE 2, P33 PROTEIN KINASE;
COMPND 5 EC: 2.7.11.22;
COMPND 6 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE 3 ORGANISM_COMMON: HUMAN;
SOURCE 4 ORGANISM_TAXID: 9606;
SOURCE 5 GENE: CDK2;
SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 8 EXPRESSION_SYSTEM_STRAIN: TUNER(DE3);
SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PGEX6P-1
KEYWDS PROTEIN KINASE, INHIBITOR, TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
EXPDTA X-RAY DIFFRACTION
AUTHOR S.BETZI,R.ALAM,H.HAN,A.BECKER,E.SCHONBRUNN
REVDAT 2 13-SEP-23 3R1Y 1 REMARK SEQADV
REVDAT 1 08-AUG-12 3R1Y 0
JRNL AUTH E.SCHONBRUNN,A.BECKER,S.BETZI,R.ALAM,H.HAN,F.RAWLE,V.KATTA,
JRNL AUTH 2 J.JAKKARAJ,R.CHAKRASALI,S.NEELAM,D.HOOK,J.TASH,G.GEORG
JRNL TITL STRUCTURE-GUIDED OPTIMIZATION OF NOVEL CDK2 INHIBITORS
JRNL TITL 2 DISCOVERED BY HIGH-THROUGHPUT SCREENING
JRNL REF TO BE PUBLISHED
JRNL REFN
REMARK 2
REMARK 2 RESOLUTION. 1.80 ANGSTROMS.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : CNS 1.2
REMARK 3 AUTHORS : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-
REMARK 3 : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU,
REMARK 3 : READ,RICE,SIMONSON,WARREN
REMARK 3
REMARK 3 REFINEMENT TARGET : ENGH & HUBER
REMARK 3
REMARK 3 DATA USED IN REFINEMENT.
REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.80
REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 18.96
REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000
REMARK 3 DATA CUTOFF HIGH (ABS(F)) : 1472741.490
REMARK 3 DATA CUTOFF LOW (ABS(F)) : 0.0000
REMARK 3 COMPLETENESS (WORKING+TEST) (%) : 99.3
REMARK 3 NUMBER OF REFLECTIONS : 27273
REMARK 3
REMARK 3 FIT TO DATA USED IN REFINEMENT.
REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT
REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM
REMARK 3 R VALUE (WORKING SET) : 0.207
REMARK 3 FREE R VALUE : 0.244
REMARK 3 FREE R VALUE TEST SET SIZE (%) : 4.000
REMARK 3 FREE R VALUE TEST SET COUNT : 1091
REMARK 3 ESTIMATED ERROR OF FREE R VALUE : 0.007
REMARK 3
REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN.
REMARK 3 TOTAL NUMBER OF BINS USED : 6
REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 1.80
REMARK 3 BIN RESOLUTION RANGE LOW (A) : 1.91
REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 99.50
REMARK 3 REFLECTIONS IN BIN (WORKING SET) : 4296
REMARK 3 BIN R VALUE (WORKING SET) : 0.2640
REMARK 3 BIN FREE R VALUE : 0.3080
REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : 4.00
REMARK 3 BIN FREE R VALUE TEST SET COUNT : 179
REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : 0.023
REMARK 3
REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
REMARK 3 PROTEIN ATOMS : 2366
REMARK 3 NUCLEIC ACID ATOMS : 0
REMARK 3 HETEROGEN ATOMS : 21
REMARK 3 SOLVENT ATOMS : 170
REMARK 3
REMARK 3 B VALUES.
REMARK 3 FROM WILSON PLOT (A**2) : 17.00
REMARK 3 MEAN B VALUE (OVERALL, A**2) : 27.30
REMARK 3 OVERALL ANISOTROPIC B VALUE.
REMARK 3 B11 (A**2) : -0.83000
REMARK 3 B22 (A**2) : -3.29000
REMARK 3 B33 (A**2) : 4.12000
REMARK 3 B12 (A**2) : 0.00000
REMARK 3 B13 (A**2) : 0.00000
REMARK 3 B23 (A**2) : 0.00000
REMARK 3
REMARK 3 ESTIMATED COORDINATE ERROR.
REMARK 3 ESD FROM LUZZATI PLOT (A) : 0.21
REMARK 3 ESD FROM SIGMAA (A) : 0.14
REMARK 3 LOW RESOLUTION CUTOFF (A) : 5.00
REMARK 3
REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR.
REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : 0.26
REMARK 3 ESD FROM C-V SIGMAA (A) : 0.21
REMARK 3
REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES.
REMARK 3 BOND LENGTHS (A) : 0.009
REMARK 3 BOND ANGLES (DEGREES) : 1.300
REMARK 3 DIHEDRAL ANGLES (DEGREES) : 22.50
REMARK 3 IMPROPER ANGLES (DEGREES) : 0.940
REMARK 3
REMARK 3 ISOTROPIC THERMAL MODEL : RESTRAINED
REMARK 3
REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA
REMARK 3 MAIN-CHAIN BOND (A**2) : 1.250 ; 1.500
REMARK 3 MAIN-CHAIN ANGLE (A**2) : 2.080 ; 2.000
REMARK 3 SIDE-CHAIN BOND (A**2) : 1.710 ; 2.000
REMARK 3 SIDE-CHAIN ANGLE (A**2) : 2.590 ; 2.500
REMARK 3
REMARK 3 BULK SOLVENT MODELING.
REMARK 3 METHOD USED : FLAT MODEL
REMARK 3 KSOL : 0.40
REMARK 3 BSOL : 55.76
REMARK 3
REMARK 3 NCS MODEL : NONE
REMARK 3
REMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT
REMARK 3 GROUP 1 POSITIONAL (A) : NULL ; NULL
REMARK 3 GROUP 1 B-FACTOR (A**2) : NULL ; NULL
REMARK 3
REMARK 3 PARAMETER FILE 1 : PROTEIN_REP.PARAM
REMARK 3 PARAMETER FILE 2 : WATER_REP.PARAM
REMARK 3 PARAMETER FILE 3 : INH.PAR
REMARK 3 PARAMETER FILE 4 : EDO.PAR
REMARK 3 PARAMETER FILE 5 : NULL
REMARK 3 TOPOLOGY FILE 1 : PROTEIN.TOP
REMARK 3 TOPOLOGY FILE 2 : INH.TOP
REMARK 3 TOPOLOGY FILE 3 : WATER.TOP
REMARK 3 TOPOLOGY FILE 4 : EDO.TOP
REMARK 3 TOPOLOGY FILE 5 : NULL
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: BULK SOLVENT MODEL USED
REMARK 4
REMARK 4 3R1Y COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 14-MAR-11.
REMARK 100 THE DEPOSITION ID IS D_1000064386.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
REMARK 200 DATE OF DATA COLLECTION : 28-DEC-09
REMARK 200 TEMPERATURE (KELVIN) : 93
REMARK 200 PH : 7.5
REMARK 200 NUMBER OF CRYSTALS USED : 1
REMARK 200
REMARK 200 SYNCHROTRON (Y/N) : N
REMARK 200 RADIATION SOURCE : ROTATING ANODE
REMARK 200 BEAMLINE : NULL
REMARK 200 X-RAY GENERATOR MODEL : RIGAKU MICROMAX-007 HF
REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M
REMARK 200 WAVELENGTH OR RANGE (A) : 1.54178
REMARK 200 MONOCHROMATOR : MIRRORS
REMARK 200 OPTICS : MIRRORS
REMARK 200
REMARK 200 DETECTOR TYPE : CCD
REMARK 200 DETECTOR MANUFACTURER : RIGAKU SATURN 944+
REMARK 200 INTENSITY-INTEGRATION SOFTWARE : XDS
REMARK 200 DATA SCALING SOFTWARE : XDS
REMARK 200
REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 27273
REMARK 200 RESOLUTION RANGE HIGH (A) : 1.800
REMARK 200 RESOLUTION RANGE LOW (A) : 20.000
REMARK 200 REJECTION CRITERIA (SIGMA(I)) : -3.000
REMARK 200
REMARK 200 OVERALL.
REMARK 200 COMPLETENESS FOR RANGE (%) : 99.4
REMARK 200 DATA REDUNDANCY : 5.050
REMARK 200 R MERGE (I) : 0.04500
REMARK 200 R SYM (I) : NULL
REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : 21.8600
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.80
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.85
REMARK 200 COMPLETENESS FOR SHELL (%) : 99.7
REMARK 200 DATA REDUNDANCY IN SHELL : 3.19
REMARK 200 R MERGE FOR SHELL (I) : 0.22600
REMARK 200 R SYM FOR SHELL (I) : NULL
REMARK 200 <I/SIGMA(I)> FOR SHELL : 4.610
REMARK 200
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT
REMARK 200 SOFTWARE USED: CNS 1.2
REMARK 200 STARTING MODEL: PDB ENTRY 1PW2
REMARK 200
REMARK 200 REMARK: NULL
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS (%): 40.64
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.07
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: 5 MG/ML CDK2 PROTEIN, 3 MM INHIBITOR,
REMARK 280 15% V/V PEG3350, 50 MM HEPES/NAOH, 50 MM NA/K PHOSPHATE, PH 7.5,
REMARK 280 VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 291K
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21
REMARK 290
REMARK 290 SYMOP SYMMETRY
REMARK 290 NNNMMM OPERATOR
REMARK 290 1555 X,Y,Z
REMARK 290 2555 -X+1/2,-Y,Z+1/2
REMARK 290 3555 -X,Y+1/2,-Z+1/2
REMARK 290 4555 X+1/2,-Y+1/2,-Z
REMARK 290
REMARK 290 WHERE NNN -> OPERATOR NUMBER
REMARK 290 MMM -> TRANSLATION VECTOR
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY
REMARK 290 RELATED MOLECULES.
REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 27.10500
REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 36.54000
REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 36.36500
REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 36.54000
REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 27.10500
REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 36.36500
REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000
REMARK 290
REMARK 290 REMARK: NULL
REMARK 300
REMARK 300 BIOMOLECULE: 1
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON
REMARK 300 BURIED SURFACE AREA.
REMARK 350
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS
REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
REMARK 350
REMARK 350 BIOMOLECULE: 1
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A
REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000
REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000
REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000
REMARK 465
REMARK 465 MISSING RESIDUES
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)
REMARK 465
REMARK 465 M RES C SSSEQI
REMARK 465 GLY A -7
REMARK 465 PRO A -6
REMARK 465 LEU A -5
REMARK 465 GLY A -4
REMARK 465 SER A -3
REMARK 465 PRO A -2
REMARK 465 GLU A -1
REMARK 465 PHE A 0
REMARK 465 LEU A 37
REMARK 465 ASP A 38
REMARK 465 THR A 39
REMARK 465 GLU A 40
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: TORSION ANGLES
REMARK 500
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)
REMARK 500
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400
REMARK 500
REMARK 500 M RES CSSEQI PSI PHI
REMARK 500 GLU A 42 -16.69 -144.21
REMARK 500 VAL A 44 106.02 62.10
REMARK 500 THR A 72 144.74 -173.06
REMARK 500 ARG A 126 -20.80 83.20
REMARK 500 PHE A 152 -119.08 -123.97
REMARK 500 PRO A 254 41.12 -104.72
REMARK 500
REMARK 500 REMARK: NULL
REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: AC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO A 487
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC2
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE X76 A 488
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 3QL8 RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR JWS-6-260
REMARK 900 RELATED ID: 3QQF RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR L1
REMARK 900 RELATED ID: 3QQG RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR L2-5
REMARK 900 RELATED ID: 3QQH RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR L2-2
REMARK 900 RELATED ID: 3QQJ RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR L2
REMARK 900 RELATED ID: 3QQK RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR L4
REMARK 900 RELATED ID: 3QQL RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR L3
REMARK 900 RELATED ID: 3QRT RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR NSK-MC2-55
REMARK 900 RELATED ID: 3QRU RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR NSK-MC1-12
REMARK 900 RELATED ID: 3QTQ RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-1-137
REMARK 900 RELATED ID: 3QTR RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-1-148
REMARK 900 RELATED ID: 3QTS RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-2-12
REMARK 900 RELATED ID: 3QTU RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-2-132
REMARK 900 RELATED ID: 3QTW RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-2-13
REMARK 900 RELATED ID: 3QTX RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-2-35
REMARK 900 RELATED ID: 3QTZ RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-2-36
REMARK 900 RELATED ID: 3QU0 RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-2-38
REMARK 900 RELATED ID: 3QWJ RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-1-142
REMARK 900 RELATED ID: 3QWK RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-1-150
REMARK 900 RELATED ID: 3QX2 RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-1-190
REMARK 900 RELATED ID: 3QX4 RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-1-78
REMARK 900 RELATED ID: 3QXO RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-1-84
REMARK 900 RELATED ID: 3QXP RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-3-89
REMARK 900 RELATED ID: 3QZF RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR JWS-6-52
REMARK 900 RELATED ID: 3QZG RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR JWS-6-76
REMARK 900 RELATED ID: 3QZH RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-1-124
REMARK 900 RELATED ID: 3QZI RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-1-126
REMARK 900 RELATED ID: 3R1Q RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-1-102
REMARK 900 RELATED ID: 3R1S RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-1-127
REMARK 900 RELATED ID: 3R28 RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-1-140
REMARK 900 RELATED ID: 3R6X RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-1-158
REMARK 900 RELATED ID: 3R71 RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-1-162
REMARK 900 RELATED ID: 3R73 RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-1-164
REMARK 900 RELATED ID: 3R7E RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-1-67
REMARK 900 RELATED ID: 3R7I RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-1-74
REMARK 900 RELATED ID: 3R7U RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-1-75
REMARK 900 RELATED ID: 3R7V RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-1-9
REMARK 900 RELATED ID: 3R7Y RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-2-88
REMARK 900 RELATED ID: 3R83 RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-2-92
REMARK 900 RELATED ID: 3R8L RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR L3-4
REMARK 900 RELATED ID: 3R8M RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR L3-3
REMARK 900 RELATED ID: 3R8P RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR NSK-MC1-6
REMARK 900 RELATED ID: 3R8U RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-1-132
REMARK 900 RELATED ID: 3R8V RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-1-135
REMARK 900 RELATED ID: 3R8Z RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-1-136
REMARK 900 RELATED ID: 3R9D RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-2-135
REMARK 900 RELATED ID: 3R9H RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-2-142
REMARK 900 RELATED ID: 3R9N RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-2-21
REMARK 900 RELATED ID: 3R9O RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-2-143
REMARK 900 RELATED ID: 3RAH RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-2-22
REMARK 900 RELATED ID: 3RAI RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-1-160
REMARK 900 RELATED ID: 3RAK RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-2-32
REMARK 900 RELATED ID: 3RAL RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-2-34
REMARK 900 RELATED ID: 3RJC RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR L4-12
REMARK 900 RELATED ID: 3RK5 RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-2-72
REMARK 900 RELATED ID: 3RK7 RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-2-71
REMARK 900 RELATED ID: 3RK9 RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-2-74
REMARK 900 RELATED ID: 3RKB RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-2-73
REMARK 900 RELATED ID: 3RM6 RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-2-80
REMARK 900 RELATED ID: 3RM7 RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-1-91
REMARK 900 RELATED ID: 3RMF RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-2-33
REMARK 900 RELATED ID: 3RNI RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-3-86
REMARK 900 RELATED ID: 3ROY RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-1-154
REMARK 900 RELATED ID: 3RPO RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR KVR-1-156
REMARK 900 RELATED ID: 3RPR RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-2-49
REMARK 900 RELATED ID: 3RPV RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-2-88
REMARK 900 RELATED ID: 3RPY RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-2-40
REMARK 900 RELATED ID: 3RZB RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-2-23
REMARK 900 RELATED ID: 3S00 RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR L4-14
REMARK 900 RELATED ID: 3S0O RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-1-138
REMARK 900 RELATED ID: 3S1H RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-2-39
REMARK 900 RELATED ID: 3SQQ RELATED DB: PDB
REMARK 900 CDK2 IN COMPLEX WITH INHIBITOR RC-3-96
DBREF 3R1Y A 1 298 UNP P24941 CDK2_HUMAN 1 298
SEQADV 3R1Y GLY A -7 UNP P24941 EXPRESSION TAG
SEQADV 3R1Y PRO A -6 UNP P24941 EXPRESSION TAG
SEQADV 3R1Y LEU A -5 UNP P24941 EXPRESSION TAG
SEQADV 3R1Y GLY A -4 UNP P24941 EXPRESSION TAG
SEQADV 3R1Y SER A -3 UNP P24941 EXPRESSION TAG
SEQADV 3R1Y PRO A -2 UNP P24941 EXPRESSION TAG
SEQADV 3R1Y GLU A -1 UNP P24941 EXPRESSION TAG
SEQADV 3R1Y PHE A 0 UNP P24941 EXPRESSION TAG
SEQRES 1 A 306 GLY PRO LEU GLY SER PRO GLU PHE MET GLU ASN PHE GLN
SEQRES 2 A 306 LYS VAL GLU LYS ILE GLY GLU GLY THR TYR GLY VAL VAL
SEQRES 3 A 306 TYR LYS ALA ARG ASN LYS LEU THR GLY GLU VAL VAL ALA
SEQRES 4 A 306 LEU LYS LYS ILE ARG LEU ASP THR GLU THR GLU GLY VAL
SEQRES 5 A 306 PRO SER THR ALA ILE ARG GLU ILE SER LEU LEU LYS GLU
SEQRES 6 A 306 LEU ASN HIS PRO ASN ILE VAL LYS LEU LEU ASP VAL ILE
SEQRES 7 A 306 HIS THR GLU ASN LYS LEU TYR LEU VAL PHE GLU PHE LEU
SEQRES 8 A 306 HIS GLN ASP LEU LYS LYS PHE MET ASP ALA SER ALA LEU
SEQRES 9 A 306 THR GLY ILE PRO LEU PRO LEU ILE LYS SER TYR LEU PHE
SEQRES 10 A 306 GLN LEU LEU GLN GLY LEU ALA PHE CYS HIS SER HIS ARG
SEQRES 11 A 306 VAL LEU HIS ARG ASP LEU LYS PRO GLN ASN LEU LEU ILE
SEQRES 12 A 306 ASN THR GLU GLY ALA ILE LYS LEU ALA ASP PHE GLY LEU
SEQRES 13 A 306 ALA ARG ALA PHE GLY VAL PRO VAL ARG THR TYR THR HIS
SEQRES 14 A 306 GLU VAL VAL THR LEU TRP TYR ARG ALA PRO GLU ILE LEU
SEQRES 15 A 306 LEU GLY CYS LYS TYR TYR SER THR ALA VAL ASP ILE TRP
SEQRES 16 A 306 SER LEU GLY CYS ILE PHE ALA GLU MET VAL THR ARG ARG
SEQRES 17 A 306 ALA LEU PHE PRO GLY ASP SER GLU ILE ASP GLN LEU PHE
SEQRES 18 A 306 ARG ILE PHE ARG THR LEU GLY THR PRO ASP GLU VAL VAL
SEQRES 19 A 306 TRP PRO GLY VAL THR SER MET PRO ASP TYR LYS PRO SER
SEQRES 20 A 306 PHE PRO LYS TRP ALA ARG GLN ASP PHE SER LYS VAL VAL
SEQRES 21 A 306 PRO PRO LEU ASP GLU ASP GLY ARG SER LEU LEU SER GLN
SEQRES 22 A 306 MET LEU HIS TYR ASP PRO ASN LYS ARG ILE SER ALA LYS
SEQRES 23 A 306 ALA ALA LEU ALA HIS PRO PHE PHE GLN ASP VAL THR LYS
SEQRES 24 A 306 PRO VAL PRO HIS LEU ARG LEU
HET EDO A 487 4
HET X76 A 488 17
HETNAM EDO 1,2-ETHANEDIOL
HETNAM X76 2-[(PYRIDIN-3-YLMETHYL)AMINO]BENZAMIDE
HETSYN EDO ETHYLENE GLYCOL
FORMUL 2 EDO C2 H6 O2
FORMUL 3 X76 C13 H13 N3 O
FORMUL 4 HOH *170(H2 O)
HELIX 1 1 PRO A 45 LEU A 55 1 11
HELIX 2 2 LYS A 56 LEU A 58 5 3
HELIX 3 3 LEU A 87 SER A 94 1 8
HELIX 4 4 PRO A 100 HIS A 121 1 22
HELIX 5 5 LYS A 129 GLN A 131 5 3
HELIX 6 6 GLY A 147 PHE A 152 1 6
HELIX 7 7 ALA A 170 LEU A 175 1 6
HELIX 8 8 THR A 182 ARG A 199 1 18
HELIX 9 9 SER A 207 GLY A 220 1 14
HELIX 10 10 GLY A 229 MET A 233 5 5
HELIX 11 11 ASP A 247 VAL A 252 1 6
HELIX 12 12 ASP A 256 LEU A 267 1 12
HELIX 13 13 SER A 276 ALA A 282 1 7
HELIX 14 14 HIS A 283 GLN A 287 5 5
SHEET 1 A 5 PHE A 4 GLU A 12 0
SHEET 2 A 5 VAL A 17 ASN A 23 -1 O LYS A 20 N VAL A 7
SHEET 3 A 5 VAL A 29 ILE A 35 -1 O LEU A 32 N TYR A 19
SHEET 4 A 5 LYS A 75 GLU A 81 -1 O LEU A 76 N ILE A 35
SHEET 5 A 5 LEU A 66 THR A 72 -1 N THR A 72 O LYS A 75
SHEET 1 B 3 GLN A 85 ASP A 86 0
SHEET 2 B 3 LEU A 133 ILE A 135 -1 O ILE A 135 N GLN A 85
SHEET 3 B 3 ILE A 141 LEU A 143 -1 O LYS A 142 N LEU A 134
CISPEP 1 PRO A 253 PRO A 254 0 -0.19
SITE 1 AC1 4 GLU A 257 ARG A 260 SER A 261 HOH A 325
SITE 1 AC2 10 ILE A 10 ALA A 31 GLU A 81 PHE A 82
SITE 2 AC2 10 LEU A 83 HIS A 84 LYS A 89 LEU A 134
SITE 3 AC2 10 HOH A 394 HOH A 453
CRYST1 54.210 72.730 73.080 90.00 90.00 90.00 P 21 21 21 4
ORIGX1 1.000000 0.000000 0.000000 0.00000
ORIGX2 0.000000 1.000000 0.000000 0.00000
ORIGX3 0.000000 0.000000 1.000000 0.00000
SCALE1 0.018447 0.000000 0.000000 0.00000
SCALE2 0.000000 0.013749 0.000000 0.00000
SCALE3 0.000000 0.000000 0.013684 0.00000
(ATOM LINES ARE NOT SHOWN.)
END