Structure of PDB 8hoi Chain D Binding Site BS01

Receptor Information
>8hoi Chain D (length=136) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNREIVMKYIHYKLSQRGYEWDEVVHLTLRQAGDYFSRRYRRDFAEMSSQ
LHLTPFTARGRFATVVEELFRDGVNWGRIVAFFEFGGVMCVESVNREMSP
LVDNIALWMTEYLNRHLHTWIQDNGGWDAFVELYGP
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 D 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)		A100 Y103 F104 Y108 D111 F112 M115 W144 G145 R146 V148 Y202
Binding residue
(residue number reindexed from 1)		A32 Y35 F36 Y40 D43 F44 M47 W76 G77 R78 V80 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:8hoi, PDBe:8hoi, PDBj:8hoi
PDBsum8hoi
PubMed38211332
UniProtP10415|BCL2_HUMAN Apoptosis regulator Bcl-2 (Gene Name=BCL2)

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