Structure of PDB 8hog Chain A Binding Site BS01

Receptor Information
>8hog Chain A (length=144) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YDNREIVMKYIHYKLSQRGYEWDAGDDVESEVVHLTLRQAGDDFSRRYRR
DFAEMSSQLHLTPFTARGRFATVVEELFRDGVNWGRIVAFFEFGGVMCVE
SVNREMSPLVDNIALWMTEYLNRHLHTWIQDNGGWDAFVELYGP
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 chain8hog 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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PDB8hog Crystal structure of Bcl-2 in complex with sonrotoclax
Resolution1.8 Å
Binding residue
(original residue number in PDB)		A100 D103 F104 R107 Y108 D111 F112 M115 N143 W144 G145 F198 Y202
Binding residue
(residue number reindexed from 1)		A40 D43 F44 R47 Y48 D51 F52 M55 N83 W84 G85 F138 Y142
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:8hog, PDBe:8hog, PDBj:8hog
PDBsum8hog
PubMed38211332
UniProtP10415|BCL2_HUMAN Apoptosis regulator Bcl-2 (Gene Name=BCL2)

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