HEADER APOPTOSIS 09-FEB-12 2LPC
TITLE NMR STRUCTURE OF BCL-XL
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: BCL-2-LIKE PROTEIN 1;
COMPND 3 CHAIN: A;
COMPND 4 SYNONYM: BCL2-L-1, APOPTOSIS REGULATOR BCL-X;
COMPND 5 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: BCL2L1, BCL2L, BCLX;
SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008;
SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);
SOURCE 9 EXPRESSION_SYSTEM_VECTOR: PET19B
KEYWDS APOPTOSIS, APOPTOSIS INHIBITOR
EXPDTA SOLUTION NMR
NUMMDL 21
AUTHOR P.WYSOCZANSKI,R.J.MART,J.E.LOVERIDGE,C.WILLIAMS,S.B.-M.WHITTAKER,
AUTHOR 2 M.P.CRUMP,R.K.ALLEMANN
REVDAT 4 14-JUN-23 2LPC 1 SEQADV
REVDAT 3 23-MAY-12 2LPC 1 JRNL
REVDAT 2 09-MAY-12 2LPC 1 JRNL
REVDAT 1 21-MAR-12 2LPC 0
JRNL AUTH P.WYSOCZANSKI,R.J.MART,E.J.LOVERIDGE,C.WILLIAMS,
JRNL AUTH 2 S.B.WHITTAKER,M.P.CRUMP,R.K.ALLEMANN
JRNL TITL NMR SOLUTION STRUCTURE OF A PHOTOSWITCHABLE APOPTOSIS
JRNL TITL 2 ACTIVATING BAK PEPTIDE BOUND TO BCL-X(L).
JRNL REF J.AM.CHEM.SOC. V. 134 7644 2012
JRNL REFN ISSN 0002-7863
JRNL PMID 22515821
JRNL DOI 10.1021/JA302390A
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : CNS, ARIA 2.3
REMARK 3 AUTHORS : BRUNGER A. T. ET.AL. (CNS), LINGE, O'DONOGHUE AND
REMARK 3 NILGES (ARIA)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 2LPC COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 13-FEB-12.
REMARK 100 THE DEPOSITION ID IS D_1000102665.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 7.3
REMARK 210 IONIC STRENGTH : 5
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 1.5 - 1.7 MM [U-98% 13C; U-98%
REMARK 210 15N] BCL-XL, 5 MM SODIUM
REMARK 210 PHOSPHATE, 5 MM 2-
REMARK 210 MERCAPTOETHANOL, 90% H2O/10% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D 1H-15N HSQC; 2D 1H-13C HSQC;
REMARK 210 3D CBCA(CO)NH; 3D C(CO)NH; 3D
REMARK 210 HNCO; 3D HNCA; 3D HNCACB; 3D
REMARK 210 HN(CO)CA; 3D H(CCO)NH; 3D HCCH-
REMARK 210 TOCSY; 3D 1H-15N NOESY; 3D 1H-
REMARK 210 15N TOCSY; 3D 1H-13C NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : INOVA
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : ARIA 2.3, NMRPIPE
REMARK 210 METHOD USED : SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 500
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 21
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST
REMARK 210 ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: NULL
REMARK 215
REMARK 215 NMR STUDY
REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION
REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT
REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON
REMARK 215 THESE RECORDS ARE MEANINGLESS.
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 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 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: CLOSE CONTACTS
REMARK 500
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.
REMARK 500
REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE
REMARK 500 HB3 TYR A 22 HE2 PHE A 27 1.32
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS
REMARK 500
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)
REMARK 500
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
REMARK 500
REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION
REMARK 500 1 TYR A 22 CZ TYR A 22 CE2 -0.080
REMARK 500
REMARK 500 REMARK: NULL
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 1 ASN A 33 80.08 -153.10
REMARK 500 1 THR A 41 -70.44 -69.49
REMARK 500 1 HIS A 73 105.56 -46.45
REMARK 500 1 VAL A 95 109.94 -18.87
REMARK 500 1 MET A 119 70.55 -106.73
REMARK 500 1 HIS A 172 79.40 55.78
REMARK 500 1 HIS A 173 90.54 -63.48
REMARK 500 1 HIS A 183 142.56 69.05
REMARK 500 2 VAL A 30 -71.56 -79.12
REMARK 500 2 ASN A 33 74.25 -151.34
REMARK 500 2 PRO A 76 107.80 -50.76
REMARK 500 2 VAL A 95 110.27 -26.88
REMARK 500 2 MET A 119 65.37 -104.84
REMARK 500 2 HIS A 176 32.81 -96.59
REMARK 500 2 HIS A 177 115.02 71.20
REMARK 500 3 PRO A 76 98.72 -57.27
REMARK 500 3 VAL A 95 108.90 -29.78
REMARK 500 3 MET A 119 60.66 -110.32
REMARK 500 4 VAL A 30 -70.78 -110.33
REMARK 500 4 PRO A 76 108.60 -55.22
REMARK 500 4 VAL A 95 109.11 -27.66
REMARK 500 4 MET A 119 61.83 -107.98
REMARK 500 4 ASP A 136 -60.63 -90.22
REMARK 500 5 THR A 78 -83.28 59.46
REMARK 500 5 ALA A 79 144.32 76.48
REMARK 500 5 VAL A 95 111.24 -19.50
REMARK 500 5 MET A 119 66.18 -105.85
REMARK 500 5 ASP A 136 -61.88 -90.53
REMARK 500 5 HIS A 175 87.94 63.72
REMARK 500 6 VAL A 30 -71.19 -60.17
REMARK 500 6 THR A 41 -71.48 -71.26
REMARK 500 6 VAL A 95 109.60 -20.20
REMARK 500 6 MET A 119 61.74 -111.54
REMARK 500 6 HIS A 175 80.56 -68.99
REMARK 500 6 HIS A 176 149.01 68.14
REMARK 500 6 HIS A 177 109.39 -169.03
REMARK 500 6 LEU A 178 1.48 -152.07
REMARK 500 6 HIS A 180 63.57 -109.32
REMARK 500 6 HIS A 183 -62.29 -90.87
REMARK 500 7 VAL A 30 -70.61 -69.66
REMARK 500 7 ASN A 33 79.45 -158.47
REMARK 500 7 ALA A 79 158.12 74.07
REMARK 500 7 VAL A 95 110.18 -19.37
REMARK 500 7 MET A 119 63.88 -104.01
REMARK 500 7 HIS A 176 93.42 65.64
REMARK 500 7 HIS A 181 86.49 -165.08
REMARK 500 8 VAL A 30 -72.43 -87.66
REMARK 500 8 VAL A 95 109.72 -19.76
REMARK 500 8 HIS A 173 96.94 62.60
REMARK 500 8 HIS A 177 -76.25 -85.09
REMARK 500
REMARK 500 THIS ENTRY HAS 144 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 18238 RELATED DB: BMRB
REMARK 900 RELATED ID: 2LP8 RELATED DB: PDB
REMARK 900 RELATED ID: 18250 RELATED DB: BMRB
REMARK 999
REMARK 999 SEQUENCE
REMARK 999 THE AUTHOR STATES THAT THERE IS A DELETION OF RESIDUES 45-84 AND
REMARK 999 RESIDUES 210-233. RESIDUES ARE CONTINUOUSLY NUMBERED IGNORING THE
REMARK 999 DELETION.
DBREF 2LPC A 1 44 UNP Q07817 B2CL1_HUMAN 1 44
DBREF 2LPC A 45 169 UNP Q07817 B2CL1_HUMAN 85 209
SEQADV 2LPC LEU A 170 UNP Q07817 EXPRESSION TAG
SEQADV 2LPC GLU A 171 UNP Q07817 EXPRESSION TAG
SEQADV 2LPC HIS A 172 UNP Q07817 EXPRESSION TAG
SEQADV 2LPC HIS A 173 UNP Q07817 EXPRESSION TAG
SEQADV 2LPC HIS A 174 UNP Q07817 EXPRESSION TAG
SEQADV 2LPC HIS A 175 UNP Q07817 EXPRESSION TAG
SEQADV 2LPC HIS A 176 UNP Q07817 EXPRESSION TAG
SEQADV 2LPC HIS A 177 UNP Q07817 EXPRESSION TAG
SEQADV 2LPC LEU A 178 UNP Q07817 EXPRESSION TAG
SEQADV 2LPC GLU A 179 UNP Q07817 EXPRESSION TAG
SEQADV 2LPC HIS A 180 UNP Q07817 EXPRESSION TAG
SEQADV 2LPC HIS A 181 UNP Q07817 EXPRESSION TAG
SEQADV 2LPC HIS A 182 UNP Q07817 EXPRESSION TAG
SEQADV 2LPC HIS A 183 UNP Q07817 EXPRESSION TAG
SEQADV 2LPC HIS A 184 UNP Q07817 EXPRESSION TAG
SEQADV 2LPC HIS A 185 UNP Q07817 EXPRESSION TAG
SEQRES 1 A 185 MET SER GLN SER ASN ARG GLU LEU VAL VAL ASP PHE LEU
SEQRES 2 A 185 SER TYR LYS LEU SER GLN LYS GLY TYR SER TRP SER GLN
SEQRES 3 A 185 PHE SER ASP VAL GLU GLU ASN ARG THR GLU ALA PRO GLU
SEQRES 4 A 185 GLY THR GLU SER GLU ALA VAL LYS GLN ALA LEU ARG GLU
SEQRES 5 A 185 ALA GLY ASP GLU PHE GLU LEU ARG TYR ARG ARG ALA PHE
SEQRES 6 A 185 SER ASP LEU THR SER GLN LEU HIS ILE THR PRO GLY THR
SEQRES 7 A 185 ALA TYR GLN SER PHE GLU GLN VAL VAL ASN GLU LEU PHE
SEQRES 8 A 185 ARG ASP GLY VAL ASN TRP GLY ARG ILE VAL ALA PHE PHE
SEQRES 9 A 185 SER PHE GLY GLY ALA LEU CYS VAL GLU SER VAL ASP LYS
SEQRES 10 A 185 GLU MET GLN VAL LEU VAL SER ARG ILE ALA ALA TRP MET
SEQRES 11 A 185 ALA THR TYR LEU ASN ASP HIS LEU GLU PRO TRP ILE GLN
SEQRES 12 A 185 GLU ASN GLY GLY TRP ASP THR PHE VAL GLU LEU TYR GLY
SEQRES 13 A 185 ASN ASN ALA ALA ALA GLU SER ARG LYS GLY GLN GLU ARG
SEQRES 14 A 185 LEU GLU HIS HIS HIS HIS HIS HIS LEU GLU HIS HIS HIS
SEQRES 15 A 185 HIS HIS HIS
HELIX 1 1 SER A 2 GLY A 21 1 20
HELIX 2 2 SER A 23 SER A 28 1 6
HELIX 3 3 GLU A 42 TYR A 61 1 20
HELIX 4 4 TYR A 61 LEU A 72 1 12
HELIX 5 5 ALA A 79 ASP A 93 1 15
HELIX 6 6 ASN A 96 LYS A 117 1 22
HELIX 7 7 MET A 119 HIS A 137 1 19
HELIX 8 8 HIS A 137 ASN A 145 1 9
HELIX 9 9 GLY A 147 TYR A 155 1 9
HELIX 10 10 GLY A 156 SER A 163 1 8
HELIX 11 11 SER A 163 HIS A 172 1 10
CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1
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 1.000000 0.000000 0.000000 0.00000
SCALE2 0.000000 1.000000 0.000000 0.00000
SCALE3 0.000000 0.000000 1.000000 0.00000
MODEL 1
(ATOM LINES ARE NOT SHOWN.)
END
