HEADER CHAPERONE/CHAPERONE INHIBITOR 07-JAN-15 4XIT
TITLE DISCOVERY OF NOVEL OXAZEPINE AND DIAZEPINE CARBOXAMIDES AS TWO NEW
TITLE 2 CLASSES OF HEAT SHOCK PROTEIN 90 INHIBITORS
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: HEAT SHOCK PROTEIN HSP 90-ALPHA;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: RESIDUES 131-358;
COMPND 5 SYNONYM: HEAT SHOCK 86 KDA,HSP86,LIPOPOLYSACCHARIDE-ASSOCIATED
COMPND 6 PROTEIN 2,LPS-ASSOCIATED PROTEIN 2,RENAL CARCINOMA ANTIGEN NY-REN-38;
COMPND 7 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: HSP90AA1, HSP90A, HSPC1, HSPCA;
SOURCE 6 EXPRESSION_SYSTEM: SPODOPTERA FRUGIPERDA;
SOURCE 7 EXPRESSION_SYSTEM_COMMON: FALL ARMYWORM;
SOURCE 8 EXPRESSION_SYSTEM_TAXID: 7108;
SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: BACULOVIRUS
KEYWDS CHAPERONE-CHAPERONE INHIBITOR COMPLEX
EXPDTA X-RAY DIFFRACTION
AUTHOR H.J.ZUCCOLA,T.NEUBERT
REVDAT 4 28-FEB-24 4XIT 1 REMARK
REVDAT 3 01-JUN-16 4XIT 1 REMARK
REVDAT 2 01-APR-15 4XIT 1 JRNL
REVDAT 1 04-MAR-15 4XIT 0
JRNL AUTH T.NEUBERT,M.NUMA,J.ERNST,J.CLEMENS,P.KRENITSKY,M.LIU,
JRNL AUTH 2 B.FLECK,L.WOODY,H.ZUCCOLA,D.STAMOS
JRNL TITL DISCOVERY OF NOVEL OXAZEPINE AND DIAZEPINE CARBOXAMIDES AS
JRNL TITL 2 TWO NEW CLASSES OF HEAT SHOCK PROTEIN 90 INHIBITORS.
JRNL REF BIOORG.MED.CHEM.LETT. V. 25 1338 2015
JRNL REFN ESSN 1464-3405
JRNL PMID 25677667
JRNL DOI 10.1016/J.BMCL.2015.01.023
REMARK 2
REMARK 2 RESOLUTION. 1.86 ANGSTROMS.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : BUSTER 2.11.6
REMARK 3 AUTHORS : BRICOGNE,BLANC,BRANDL,FLENSBURG,KELLER,
REMARK 3 : PACIOREK,ROVERSI,SHARFF,SMART,VONRHEIN,
REMARK 3 : WOMACK,MATTHEWS,TEN EYCK,TRONRUD
REMARK 3
REMARK 3 DATA USED IN REFINEMENT.
REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.86
REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 55.32
REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000
REMARK 3 COMPLETENESS FOR RANGE (%) : 88.7
REMARK 3 NUMBER OF REFLECTIONS : 22818
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 + TEST SET) : 0.201
REMARK 3 R VALUE (WORKING SET) : 0.200
REMARK 3 FREE R VALUE : 0.223
REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.320
REMARK 3 FREE R VALUE TEST SET COUNT : 1215
REMARK 3 ESTIMATED ERROR OF FREE R VALUE : NULL
REMARK 3
REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN.
REMARK 3 TOTAL NUMBER OF BINS USED : 11
REMARK 3 BIN RESOLUTION RANGE HIGH (ANGSTROMS) : 1.86
REMARK 3 BIN RESOLUTION RANGE LOW (ANGSTROMS) : 1.95
REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 88.73
REMARK 3 REFLECTIONS IN BIN (WORKING + TEST SET) : 2582
REMARK 3 BIN R VALUE (WORKING + TEST SET) : 0.2108
REMARK 3 REFLECTIONS IN BIN (WORKING SET) : 2473
REMARK 3 BIN R VALUE (WORKING SET) : 0.2095
REMARK 3 BIN FREE R VALUE : 0.2397
REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : 4.22
REMARK 3 BIN FREE R VALUE TEST SET COUNT : 109
REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : NULL
REMARK 3
REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
REMARK 3 PROTEIN ATOMS : 1635
REMARK 3 NUCLEIC ACID ATOMS : 0
REMARK 3 HETEROGEN ATOMS : 38
REMARK 3 SOLVENT ATOMS : 155
REMARK 3
REMARK 3 B VALUES.
REMARK 3 FROM WILSON PLOT (A**2) : 26.58
REMARK 3 MEAN B VALUE (OVERALL, A**2) : 28.78
REMARK 3 OVERALL ANISOTROPIC B VALUE.
REMARK 3 B11 (A**2) : 1.98240
REMARK 3 B22 (A**2) : -1.66120
REMARK 3 B33 (A**2) : -0.32120
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) : NULL
REMARK 3 DPI (BLOW EQ-10) BASED ON R VALUE (A) : 0.140
REMARK 3 DPI (BLOW EQ-9) BASED ON FREE R VALUE (A) : 0.125
REMARK 3 DPI (CRUICKSHANK) BASED ON R VALUE (A) : 0.134
REMARK 3 DPI (CRUICKSHANK) BASED ON FREE R VALUE (A) : 0.123
REMARK 3
REMARK 3 REFERENCES: BLOW, D. (2002) ACTA CRYST D58, 792-797
REMARK 3 CRUICKSHANK, D.W.J. (1999) ACTA CRYST D55, 583-601
REMARK 3
REMARK 3 CORRELATION COEFFICIENTS.
REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.941
REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.929
REMARK 3
REMARK 3 NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15
REMARK 3 TERM COUNT WEIGHT FUNCTION.
REMARK 3 BOND LENGTHS : 1742 ; 1.000 ; HARMONIC
REMARK 3 BOND ANGLES : 2361 ; 1.000 ; HARMONIC
REMARK 3 TORSION ANGLES : 635 ; 2.000 ; SINUSOIDAL
REMARK 3 TRIGONAL CARBON PLANES : 46 ; 2.000 ; HARMONIC
REMARK 3 GENERAL PLANES : 272 ; 5.000 ; HARMONIC
REMARK 3 ISOTROPIC THERMAL FACTORS : 1742 ; 20.000 ; HARMONIC
REMARK 3 BAD NON-BONDED CONTACTS : NULL ; NULL ; NULL
REMARK 3 IMPROPER TORSIONS : NULL ; NULL ; NULL
REMARK 3 PSEUDOROTATION ANGLES : NULL ; NULL ; NULL
REMARK 3 CHIRAL IMPROPER TORSION : 235 ; 5.000 ; SEMIHARMONIC
REMARK 3 SUM OF OCCUPANCIES : NULL ; NULL ; NULL
REMARK 3 UTILITY DISTANCES : NULL ; NULL ; NULL
REMARK 3 UTILITY ANGLES : NULL ; NULL ; NULL
REMARK 3 UTILITY TORSION : NULL ; NULL ; NULL
REMARK 3 IDEAL-DIST CONTACT TERM : 2135 ; 4.000 ; SEMIHARMONIC
REMARK 3
REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES.
REMARK 3 BOND LENGTHS (A) : 0.012
REMARK 3 BOND ANGLES (DEGREES) : 1.37
REMARK 3 PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 2.12
REMARK 3 OTHER TORSION ANGLES (DEGREES) : 15.39
REMARK 3
REMARK 3 TLS DETAILS
REMARK 3 NUMBER OF TLS GROUPS : NULL
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 4XIT COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 08-JAN-15.
REMARK 100 THE DEPOSITION ID IS D_1000205750.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
REMARK 200 DATE OF DATA COLLECTION : 29-MAR-12
REMARK 200 TEMPERATURE (KELVIN) : 100
REMARK 200 PH : NULL
REMARK 200 NUMBER OF CRYSTALS USED : NULL
REMARK 200
REMARK 200 SYNCHROTRON (Y/N) : Y
REMARK 200 RADIATION SOURCE : ALS
REMARK 200 BEAMLINE : 5.0.1
REMARK 200 X-RAY GENERATOR MODEL : NULL
REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M
REMARK 200 WAVELENGTH OR RANGE (A) : 0.977408
REMARK 200 MONOCHROMATOR : NULL
REMARK 200 OPTICS : NULL
REMARK 200
REMARK 200 DETECTOR TYPE : CCD
REMARK 200 DETECTOR MANUFACTURER : ADSC QUANTUM 315R
REMARK 200 INTENSITY-INTEGRATION SOFTWARE : PROCESS
REMARK 200 DATA SCALING SOFTWARE : PROCESS
REMARK 200
REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 22819
REMARK 200 RESOLUTION RANGE HIGH (A) : 1.860
REMARK 200 RESOLUTION RANGE LOW (A) : 55.320
REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL
REMARK 200
REMARK 200 OVERALL.
REMARK 200 COMPLETENESS FOR RANGE (%) : 88.8
REMARK 200 DATA REDUNDANCY : 4.300
REMARK 200 R MERGE (I) : NULL
REMARK 200 R SYM (I) : NULL
REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : 15.2000
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL
REMARK 200 COMPLETENESS FOR SHELL (%) : NULL
REMARK 200 DATA REDUNDANCY IN SHELL : NULL
REMARK 200 R MERGE FOR SHELL (I) : NULL
REMARK 200 R SYM FOR SHELL (I) : NULL
REMARK 200 <I/SIGMA(I)> FOR SHELL : NULL
REMARK 200
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL
REMARK 200 SOFTWARE USED: BUSTER
REMARK 200 STARTING MODEL: NULL
REMARK 200
REMARK 200 REMARK: NULL
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS (%): 57.18
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.87
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: 20-25% PEGMME2K, 100MM MGCL2, 100MM
REMARK 280 REMARK 280 CACODYLATE PH 6.5, VAPOR DIFFUSION, HANGING DROP,
REMARK 280 TEMPERATURE 277K
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: I 2 2 2
REMARK 290
REMARK 290 SYMOP SYMMETRY
REMARK 290 NNNMMM OPERATOR
REMARK 290 1555 X,Y,Z
REMARK 290 2555 -X,-Y,Z
REMARK 290 3555 -X,Y,-Z
REMARK 290 4555 X,-Y,-Z
REMARK 290 5555 X+1/2,Y+1/2,Z+1/2
REMARK 290 6555 -X+1/2,-Y+1/2,Z+1/2
REMARK 290 7555 -X+1/2,Y+1/2,-Z+1/2
REMARK 290 8555 X+1/2,-Y+1/2,-Z+1/2
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 0.00000
REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY1 5 1.000000 0.000000 0.000000 33.42650
REMARK 290 SMTRY2 5 0.000000 1.000000 0.000000 45.66650
REMARK 290 SMTRY3 5 0.000000 0.000000 1.000000 49.27150
REMARK 290 SMTRY1 6 -1.000000 0.000000 0.000000 33.42650
REMARK 290 SMTRY2 6 0.000000 -1.000000 0.000000 45.66650
REMARK 290 SMTRY3 6 0.000000 0.000000 1.000000 49.27150
REMARK 290 SMTRY1 7 -1.000000 0.000000 0.000000 33.42650
REMARK 290 SMTRY2 7 0.000000 1.000000 0.000000 45.66650
REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 49.27150
REMARK 290 SMTRY1 8 1.000000 0.000000 0.000000 33.42650
REMARK 290 SMTRY2 8 0.000000 -1.000000 0.000000 45.66650
REMARK 290 SMTRY3 8 0.000000 0.000000 -1.000000 49.27150
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 4
REMARK 465 SER A 5
REMARK 465 LEU A 6
REMARK 465 HIS A 7
REMARK 465 MET A 8
REMARK 465 ASP A 9
REMARK 465 GLN A 10
REMARK 465 PRO A 11
REMARK 465 MET A 12
REMARK 465 GLU A 13
REMARK 465 GLU A 14
REMARK 465 GLU A 15
REMARK 465 LYS A 224
REMARK 465 GLU A 225
REMARK 465 ARG A 226
REMARK 465 ASP A 227
REMARK 465 LYS A 228
REMARK 465 GLU A 229
REMARK 465 VAL A 230
REMARK 465 SER A 231
REMARK 465 ASP A 232
REMARK 465 ASP A 233
REMARK 465 GLU A 234
REMARK 465 ALA A 235
REMARK 465 GLU A 236
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 ASN A 105 -64.74 -109.52
REMARK 500 ALA A 166 -137.04 65.70
REMARK 500 ARG A 182 138.22 -170.91
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 40Z A 301
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC2
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: binding site for residue GOL A 302
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 4XIP RELATED DB: PDB
REMARK 900 RELATED ID: 4XIR RELATED DB: PDB
REMARK 900 RELATED ID: 4XIQ RELATED DB: PDB
DBREF 4XIT A 9 236 UNP P07900 HS90A_HUMAN 131 358
SEQADV 4XIT GLY A 4 UNP P07900 EXPRESSION TAG
SEQADV 4XIT SER A 5 UNP P07900 EXPRESSION TAG
SEQADV 4XIT LEU A 6 UNP P07900 EXPRESSION TAG
SEQADV 4XIT HIS A 7 UNP P07900 EXPRESSION TAG
SEQADV 4XIT MET A 8 UNP P07900 EXPRESSION TAG
SEQRES 1 A 233 GLY SER LEU HIS MET ASP GLN PRO MET GLU GLU GLU GLU
SEQRES 2 A 233 VAL GLU THR PHE ALA PHE GLN ALA GLU ILE ALA GLN LEU
SEQRES 3 A 233 MET SER LEU ILE ILE ASN THR PHE TYR SER ASN LYS GLU
SEQRES 4 A 233 ILE PHE LEU ARG GLU LEU ILE SER ASN SER SER ASP ALA
SEQRES 5 A 233 LEU ASP LYS ILE ARG TYR GLU SER LEU THR ASP PRO SER
SEQRES 6 A 233 LYS LEU ASP SER GLY LYS GLU LEU HIS ILE ASN LEU ILE
SEQRES 7 A 233 PRO ASN LYS GLN ASP ARG THR LEU THR ILE VAL ASP THR
SEQRES 8 A 233 GLY ILE GLY MET THR LYS ALA ASP LEU ILE ASN ASN LEU
SEQRES 9 A 233 GLY THR ILE ALA LYS SER GLY THR LYS ALA PHE MET GLU
SEQRES 10 A 233 ALA LEU GLN ALA GLY ALA ASP ILE SER MET ILE GLY GLN
SEQRES 11 A 233 PHE GLY VAL GLY PHE TYR SER ALA TYR LEU VAL ALA GLU
SEQRES 12 A 233 LYS VAL THR VAL ILE THR LYS HIS ASN ASP ASP GLU GLN
SEQRES 13 A 233 TYR ALA TRP GLU SER SER ALA GLY GLY SER PHE THR VAL
SEQRES 14 A 233 ARG THR ASP THR GLY GLU PRO MET GLY ARG GLY THR LYS
SEQRES 15 A 233 VAL ILE LEU HIS LEU LYS GLU ASP GLN THR GLU TYR LEU
SEQRES 16 A 233 GLU GLU ARG ARG ILE LYS GLU ILE VAL LYS LYS HIS SER
SEQRES 17 A 233 GLN PHE ILE GLY TYR PRO ILE THR LEU PHE VAL GLU LYS
SEQRES 18 A 233 GLU ARG ASP LYS GLU VAL SER ASP ASP GLU ALA GLU
HET 40Z A 301 32
HET GOL A 302 6
HETNAM 40Z 2-CHLORO-5-(FURAN-2-YLMETHYL)-8,11,11-TRIMETHYL-9-OXO-
HETNAM 2 40Z 6,7,9,10,11,12-HEXAHYDRO-5H-INDOLO[1,2-A][1,
HETNAM 3 40Z 5]BENZODIAZEPINE-3-CARBOXAMIDE
HETNAM GOL GLYCEROL
HETSYN GOL GLYCERIN; PROPANE-1,2,3-TRIOL
FORMUL 2 40Z C25 H26 CL N3 O3
FORMUL 3 GOL C3 H8 O3
FORMUL 4 HOH *155(H2 O)
HELIX 1 AA1 GLN A 23 THR A 36 1 14
HELIX 2 AA2 GLU A 42 ASP A 66 1 25
HELIX 3 AA3 PRO A 67 ASP A 71 5 5
HELIX 4 AA4 THR A 99 ASN A 105 1 7
HELIX 5 AA5 ASN A 105 ALA A 124 1 20
HELIX 6 AA6 ASP A 127 GLY A 135 5 9
HELIX 7 AA7 VAL A 136 LEU A 143 5 8
HELIX 8 AA8 GLN A 194 LEU A 198 5 5
HELIX 9 AA9 GLU A 199 SER A 211 1 13
SHEET 1 AA1 8 GLU A 18 ALA A 21 0
SHEET 2 AA1 8 SER A 169 THR A 174 -1 O PHE A 170 N PHE A 20
SHEET 3 AA1 8 GLN A 159 SER A 164 -1 N ALA A 161 O ARG A 173
SHEET 4 AA1 8 ALA A 145 LYS A 153 -1 N VAL A 150 O TRP A 162
SHEET 5 AA1 8 GLY A 183 LEU A 190 -1 O ILE A 187 N THR A 149
SHEET 6 AA1 8 THR A 88 ASP A 93 -1 N ILE A 91 O VAL A 186
SHEET 7 AA1 8 ILE A 78 ASN A 83 -1 N ILE A 81 O THR A 90
SHEET 8 AA1 8 ILE A 218 LEU A 220 1 O THR A 219 N LEU A 80
SITE 1 AC1 15 ALA A 55 LYS A 58 TYR A 61 ASP A 93
SITE 2 AC1 15 MET A 98 LEU A 107 GLY A 135 TYR A 139
SITE 3 AC1 15 TRP A 162 THR A 184 VAL A 186 GOL A 302
SITE 4 AC1 15 HOH A 448 HOH A 508 HOH A 536
SITE 1 AC2 9 ASP A 102 LEU A 103 ILE A 104 LEU A 107
SITE 2 AC2 9 GLY A 108 TYR A 139 TRP A 162 PHE A 170
SITE 3 AC2 9 40Z A 301
CRYST1 66.853 91.333 98.543 90.00 90.00 90.00 I 2 2 2 8
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 0.014958 0.000000 0.000000 0.00000
SCALE2 0.000000 0.010949 0.000000 0.00000
SCALE3 0.000000 0.000000 0.010148 0.00000
(ATOM LINES ARE NOT SHOWN.)
END
