Structure of PDB 8hoh Chain A Binding Site BS01

Receptor Information
>8hoh Chain A (length=138) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNREIVMKYIHYKLSQRGYEWDASEVVHLTLRQAVDDFSRRYRRDFAEMS
SQLHLTPFTARGRFATVVEELFRDGVNWGRIVAFFEFGGVMCVESVNREM
SPLVDNIALWMTEYLNRHLHTWIQDNGGWDAFVELYGP
Ligand information
Ligand ID98I
InChIInChI=1S/C49H59N7O7S/c1-32(2)39-7-4-5-8-40(39)43-9-6-22-55(43)36-28-49(29-36)19-23-54(24-20-49)35-10-12-41(45(26-35)63-37-25-34-16-21-50-46(34)52-31-37)47(57)53-64(61,62)38-11-13-42(44(27-38)56(59)60)51-30-33-14-17-48(3,58)18-15-33/h4-5,7-8,10-13,16,21,25-27,31-33,36,43,51,58H,6,9,14-15,17-20,22-24,28-30H2,1-3H3,(H,50,52)(H,53,57)/t33-,43-,48-/m0/s1
InChIKeyZQTKOYMWCCSKON-XKXNWSITSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)c1ccccc1[CH]2CCCN2C3CC4(CCN(CC4)c5ccc(C(=O)N[S](=O)(=O)c6ccc(NC[CH]7CC[C](C)(O)CC7)c(c6)[N](=O)=O)c(Oc8cnc9[nH]ccc9c8)c5)C3
OpenEye OEToolkits 2.0.7CC(C)c1ccccc1[C@@H]2CCCN2C3CC4(C3)CCN(CC4)c5ccc(c(c5)Oc6cc7cc[nH]c7nc6)C(=O)NS(=O)(=O)c8ccc(c(c8)N(=O)=O)NCC9CCC(CC9)(C)O
CACTVS 3.385CC(C)c1ccccc1[C@@H]2CCCN2C3CC4(CCN(CC4)c5ccc(C(=O)N[S](=O)(=O)c6ccc(NC[C@@H]7CC[C@@](C)(O)CC7)c(c6)[N](=O)=O)c(Oc8cnc9[nH]ccc9c8)c5)C3
OpenEye OEToolkits 2.0.7CC(C)c1ccccc1C2CCCN2C3CC4(C3)CCN(CC4)c5ccc(c(c5)Oc6cc7cc[nH]c7nc6)C(=O)NS(=O)(=O)c8ccc(c(c8)N(=O)=O)NCC9CCC(CC9)(C)O
FormulaC49 H59 N7 O7 S
Name~{N}-[4-[(4-methyl-4-oxidanyl-cyclohexyl)methylamino]-3-nitro-phenyl]sulfonyl-4-[2-[(2~{S})-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1~{H}-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
ChEMBL
DrugBank
ZINC
PDB chain8hoh Chain A Residue 301 [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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PDB8hoh Crystal structure of Bcl-2 G101V in complex with sonrotoclax
Resolution1.9 Å
Binding residue
(original residue number in PDB)		A100 D103 F104 R107 Y108 F112 M115 W144 G145 V148 F198 Y202
Binding residue
(residue number reindexed from 1)		A34 D37 F38 R41 Y42 F46 M49 W78 G79 V82 F132 Y136
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:8hoh, PDBe:8hoh, PDBj:8hoh
PDBsum8hoh
PubMed38211332
UniProtP10415|BCL2_HUMAN Apoptosis regulator Bcl-2 (Gene Name=BCL2)

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