Structure of PDB 8hoi Chain A Binding Site BS02

Receptor Information
>8hoi Chain A (length=137) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YDNREIVMKYIHYKLSQRGYEWSEVVHLTLRQAGDYFSRRYRRDFAEMSS
QLHLTPFTARGRFATVVEELFRDGVNWGRIVAFFEFGGVMCVESVNREMS
PLVDNIALWMTEYLNRHLHTWIQDNGGWDAFVELYGP
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 chain8hoi Chain B 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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PDB8hoi Crystal structure of Bcl-2 D103Y in complex with sonrotoclax
Resolution2.25 Å
Binding residue
(original residue number in PDB)		Y103 L201 Y202
Binding residue
(residue number reindexed from 1)		Y36 L134 Y135
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:8hoi, PDBe:8hoi, PDBj:8hoi
PDBsum8hoi
PubMed38211332
UniProtP10415|BCL2_HUMAN Apoptosis regulator Bcl-2 (Gene Name=BCL2)

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