Structure of PDB 6uvc Chain A Binding Site BS01

Receptor Information
>6uvc 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]
SQSNRELVVDFLSYKLSQKGYSWSQMAAVKQALREAGDEFELRYRRAFSD
LTSQLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALCVESVDK
EMQVLVSRIAAWMATYLNDHLEPWIQENGGWDTFVELYGN
Ligand information
Ligand IDXOY
InChIInChI=1S/C42H40ClN3O4S/c1-29-11-13-30(14-12-29)24-46(42(50)44-39(41(48)49)28-51-27-31-7-3-2-4-8-31)40(47)34-15-16-35-25-45(22-21-33(35)23-34)26-36-9-5-6-10-38(36)32-17-19-37(43)20-18-32/h2-20,23,39H,21-22,24-28H2,1H3,(H,44,50)(H,48,49)/t39-/m0/s1
InChIKeyOFVMPKFGKDQYKS-KDXMTYKHSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1cc(ccc1c2c(cccc2)CN3CCc4c(C3)ccc(c4)C(N(Cc5ccc(cc5)C)C(=O)NC(C(O)=O)CSCc6ccccc6)=O)Cl
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)CN(C(=O)c2ccc3c(c2)CCN(C3)Cc4ccccc4c5ccc(cc5)Cl)C(=O)N[C@@H](CSCc6ccccc6)C(=O)O
CACTVS 3.385Cc1ccc(CN(C(=O)N[CH](CSCc2ccccc2)C(O)=O)C(=O)c3ccc4CN(CCc4c3)Cc5ccccc5c6ccc(Cl)cc6)cc1
CACTVS 3.385Cc1ccc(CN(C(=O)N[C@@H](CSCc2ccccc2)C(O)=O)C(=O)c3ccc4CN(CCc4c3)Cc5ccccc5c6ccc(Cl)cc6)cc1
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)CN(C(=O)c2ccc3c(c2)CCN(C3)Cc4ccccc4c5ccc(cc5)Cl)C(=O)NC(CSCc6ccccc6)C(=O)O
FormulaC42 H40 Cl N3 O4 S
Name(R)-3-(Benzylthio)-2-(3-(2-((4'-chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid
ChEMBLCHEMBL5085156
DrugBank
ZINC
PDB chain6uvc 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6uvc Structure-Guided Development of Potent Benzoylurea Inhibitors of BCL-X L and BCL-2.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		F97 Y101 A104 F105 L108 E129 L130 W137 G138 A142 F146
Binding residue
(residue number reindexed from 1)		F40 Y44 A47 F48 L51 E72 L73 W80 G81 A85 F89
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:6uvc, PDBe:6uvc, PDBj:6uvc
PDBsum6uvc
PubMed33904752
UniProtQ07817|B2CL1_HUMAN Bcl-2-like protein 1 (Gene Name=BCL2L1)

[Back to BioLiP]