Structure of PDB 6ovc Chain A Binding Site BS01

Receptor Information
>6ovc Chain A (length=164) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDG
VQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLIS
FGAFVAKHLKTINQESSIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFF
HVEDLEGGHHHHHH
Ligand information
Ligand IDN8J
InChIInChI=1S/C27H26Cl2N2O4S/c28-21-10-11-22(23(29)14-21)26-16-31(15-18-7-4-8-18)24-13-20(9-12-25(24)35-26)27(32)30-36(33,34)17-19-5-2-1-3-6-19/h1-3,5-6,9-14,18,26H,4,7-8,15-17H2,(H,30,32)/t26-/m1/s1
InChIKeyHEKXNQLQQLOBSI-AREMUKBSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CS(=O)(=O)NC(=O)c2ccc3c(c2)N(CC(O3)c4ccc(cc4Cl)Cl)CC5CCC5
CACTVS 3.385Clc1ccc([CH]2CN(CC3CCC3)c4cc(ccc4O2)C(=O)N[S](=O)(=O)Cc5ccccc5)c(Cl)c1
CACTVS 3.385Clc1ccc([C@H]2CN(CC3CCC3)c4cc(ccc4O2)C(=O)N[S](=O)(=O)Cc5ccccc5)c(Cl)c1
OpenEye OEToolkits 2.0.7c1ccc(cc1)CS(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H](O3)c4ccc(cc4Cl)Cl)CC5CCC5
ACDLabs 12.01N2(CC1CCC1)CC(Oc3c2cc(cc3)C(NS(Cc4ccccc4)(=O)=O)=O)c5ccc(Cl)cc5Cl
FormulaC27 H26 Cl2 N2 O4 S
Name(2S)-N-(benzylsulfonyl)-4-(cyclobutylmethyl)-2-(2,4-dichlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
ChEMBLCHEMBL5183445
DrugBank
ZINC
PDB chain6ovc Chain A Residue 201 [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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PDB6ovc AMG 176, a Selective MCL1 Inhibitor, Is Effective in Hematologic Cancer Models Alone and in Combination with Established Therapies.
ResolutionN/A
Binding residue
(original residue number in PDB)		H55 M62 V84 R94 T97 L98 F101
Binding residue
(residue number reindexed from 1)		H55 M62 V84 R94 T97 L98 F101
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.52,IC50=0.3uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:6ovc, PDBe:6ovc, PDBj:6ovc
PDBsum6ovc
PubMed30254093
UniProtQ07820|MCL1_HUMAN Induced myeloid leukemia cell differentiation protein Mcl-1 (Gene Name=MCL1)

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