Structure of PDB 7lhb Chain B Binding Site BS01

Receptor Information
>7lhb Chain B (length=136) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YDNREIVMKYIHYKLSQKGYEWEVVHLTLRQAGDDFSRRYRRDFAEMSSQ
LHLTPFTARGRFATVVEELFRDGVNWGRIVAFFEFGGVMCVESVNREMSP
LVDNIALWMTEYLNRHLHTWIQDNGGWDAFVELYGP
Ligand information
Ligand IDXZD
InChIInChI=1S/C46H53ClN7O11PS/c1-46(2)15-11-34(40(26-46)32-3-5-35(47)6-4-32)28-51-17-19-52(20-18-51)36-7-9-39(43(24-36)65-37-23-33-12-16-48-44(33)53(29-37)30-64-66(58,59)60)45(55)50-67(61,62)38-8-10-41(42(25-38)54(56)57)49-27-31-13-21-63-22-14-31/h3-10,12,16,23-25,29,31,49H,11,13-15,17-22,26-28,30H2,1-2H3,(H,50,55)(H2,58,59,60)
InChIKeyCLQLTQZFOGFNCT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(CCC(=C(C1)c2ccc(cc2)Cl)CN3CCN(CC3)c4ccc(c(c4)Oc5cc-6ccnc6n(c5)COP(=O)(O)O)C(=O)NS(=O)(=O)c7ccc(c(c7)[N+](=O)[O-])NCC8CCOCC8)C
ACDLabs 12.01Clc1ccc(cc1)C=1CC(C)(C)CCC=1CN1CCN(CC1)c1ccc(c(OC=2C=C3C=CN=C3N(COP(=O)(O)O)C=2)c1)C(=O)NS(=O)(=O)c1ccc(NCC2CCOCC2)c(c1)[N+]([O-])=O
CACTVS 3.385CC1(C)CCC(=C(C1)c2ccc(Cl)cc2)CN3CCN(CC3)c4ccc(C(=O)N[S](=O)(=O)c5ccc(NCC6CCOCC6)c(c5)[N+]([O-])=O)c(Oc7cn(CO[P](O)(O)=O)c8nccc8c7)c4
FormulaC46 H53 Cl N7 O11 P S
NamePhosphoric acid mono-[5-(5-{4-[2-(4-chloro-phenyl)-4,4-dimethyl-cyclohex-1-enylmethyl]-piperazin-1-yl}-2-{3-nitro-4-[(tetrahydro-pyran-4-ylmethyl)-amino]-benzenesulfonylaminocarbonyl}-phenoxy)-pyrrolo[2,3-b]pyridin-7-ylmethyl] ester
ChEMBLCHEMBL3970353
DrugBank
ZINC
PDB chain7lhb Chain B Residue 4000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7lhb Expanding the Repertoire for "Large Small Molecules": Prodrug ABBV-167 Efficiently Converts to Venetoclax with Reduced Food Effect in Healthy Volunteers.
Resolution2.068 Å
Binding residue
(original residue number in PDB)		A100 D103 F104 Y108 M115 E136 L137 N143 W144 G145 R146 V148 E152 F153 Y202
Binding residue
(residue number reindexed from 1)		A32 D35 F36 Y40 M47 E68 L69 N75 W76 G77 R78 V80 E84 F85 Y134
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:7lhb, PDBe:7lhb, PDBj:7lhb
PDBsum7lhb
PubMed33785651
UniProtP10415|BCL2_HUMAN Apoptosis regulator Bcl-2 (Gene Name=BCL2)

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