Structure of PDB 8htr Chain A Binding Site BS01

Receptor Information
>8htr Chain A (length=140) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RTGYDNREIVMKYIHYKLSQRGYEWSEVVHLTLRQAGDDFSRRYRRDFAE
MSSQLHLTPFTARGRFATVVEELFRDGVNWGRIVAFFEFGGVMCVESVNR
EMSPLVDNIALWMTEYLNRHLHTWIQDNGGWDAFVELYGP
Ligand information
Ligand IDMWH
InChIInChI=1S/C42H39ClN6O7S/c43-36-5-2-1-4-34(36)38-6-3-19-48(38)31-10-7-28(8-11-31)29-9-13-35(40(23-29)56-32-22-30-15-18-44-41(30)46-26-32)42(50)47-57(53,54)33-12-14-37(39(24-33)49(51)52)45-25-27-16-20-55-21-17-27/h1-2,4-5,7-15,18,22-24,26-27,38,45H,3,6,16-17,19-21,25H2,(H,44,46)(H,47,50)/t38-/m0/s1
InChIKeySMXXGDKPPGHBSW-LHEWISCISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)[C@@H]2CCCN2c3ccc(cc3)c4ccc(c(c4)Oc5cc6cc[nH]c6nc5)C(=O)NS(=O)(=O)c7ccc(c(c7)[N+](=O)[O-])NCC8CCOCC8)Cl
CACTVS 3.385[O-][N+](=O)c1cc(ccc1NCC2CCOCC2)[S](=O)(=O)NC(=O)c3ccc(cc3Oc4cnc5[nH]ccc5c4)c6ccc(cc6)N7CCC[C@H]7c8ccccc8Cl
CACTVS 3.385[O-][N+](=O)c1cc(ccc1NCC2CCOCC2)[S](=O)(=O)NC(=O)c3ccc(cc3Oc4cnc5[nH]ccc5c4)c6ccc(cc6)N7CCC[CH]7c8ccccc8Cl
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C2CCCN2c3ccc(cc3)c4ccc(c(c4)Oc5cc6cc[nH]c6nc5)C(=O)NS(=O)(=O)c7ccc(c(c7)[N+](=O)[O-])NCC8CCOCC8)Cl
FormulaC42 H39 Cl N6 O7 S
Name4-[4-[(2~{S})-2-(2-chlorophenyl)pyrrolidin-1-yl]phenyl]-~{N}-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1~{H}-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
ChEMBL
DrugBank
ZINC
PDB chain8htr 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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PDB8htr Discovery of the Clinical Candidate Sonrotoclax (BGB-11417), a Highly Potent and Selective Inhibitor for Both WT and G101V Mutant Bcl-2.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		A100 D103 F104 Y108 D111 V133 L137 N143 W144 G145 R146 V148 A149 Y202
Binding residue
(residue number reindexed from 1)		A36 D39 F40 Y44 D47 V69 L73 N79 W80 G81 R82 V84 A85 Y138
Annotation score1
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process
GO:0043066 negative regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:8htr, PDBe:8htr, PDBj:8htr
PDBsum8htr
PubMed38695063
UniProtP10415|BCL2_HUMAN Apoptosis regulator Bcl-2 (Gene Name=BCL2)

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