Structure of PDB 6uvh Chain B Binding Site BS01

Receptor Information
>6uvh Chain B (length=140) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSQSNRELVVDFLSYKLSQKGYSWSQMAAVKQALREAGDEFELRYRRAFS
DLTSQLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALCVESVD
KEMQVLVSRIAAWMATYLNDHLEPWIQENGGWDTFVELYG
Ligand information
Ligand IDQHJ
InChIInChI=1S/C42H46ClN3O6S/c1-29-11-13-30(14-12-29)24-46(42(50)44-39(41(48)49)28-53(51,52)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/h5-6,9-20,23,31,39H,2-4,7-8,21-22,24-28H2,1H3,(H,44,50)(H,48,49)/t39-/m0/s1
InChIKeyGZCIVAADWCIZJC-KDXMTYKHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc(CN(C(=O)N[C@@H](C[S](=O)(=O)CC2CCCCC2)C(O)=O)C(=O)c3ccc4CN(CCc4c3)Cc5ccccc5c6ccc(Cl)cc6)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)CN(C(=O)c2ccc3c(c2)CCN(C3)Cc4ccccc4c5ccc(cc5)Cl)C(=O)NC(CS(=O)(=O)CC6CCCCC6)C(=O)O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)CN(C(=O)c2ccc3c(c2)CCN(C3)Cc4ccccc4c5ccc(cc5)Cl)C(=O)N[C@@H](CS(=O)(=O)CC6CCCCC6)C(=O)O
CACTVS 3.385Cc1ccc(CN(C(=O)N[CH](C[S](=O)(=O)CC2CCCCC2)C(O)=O)C(=O)c3ccc4CN(CCc4c3)Cc5ccccc5c6ccc(Cl)cc6)cc1
ACDLabs 12.01N(C(c4cc3c(CN(Cc2c(c1ccc(cc1)Cl)cccc2)CC3)cc4)=O)(Cc5ccc(cc5)C)C(=O)NC(CS(=O)(=O)CC6CCCCC6)C(O)=O
FormulaC42 H46 Cl N3 O6 S
Name(R)-2-(3-(2-((4'-Chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid
ChEMBLCHEMBL5085781
DrugBank
ZINC
PDB chain6uvh 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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PDB6uvh Structure-Guided Development of Potent Benzoylurea Inhibitors of BCL-X L and BCL-2.
Resolution2.19 Å
Binding residue
(original residue number in PDB)		E96 F97 Y101 F105 L108 E129 L130 N136 G138 R139 A142
Binding residue
(residue number reindexed from 1)		E40 F41 Y45 F49 L52 E73 L74 N80 G82 R83 A86
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:6uvh, PDBe:6uvh, PDBj:6uvh
PDBsum6uvh
PubMed33904752
UniProtQ07817|B2CL1_HUMAN Bcl-2-like protein 1 (Gene Name=BCL2L1)

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