Structure of PDB 6bw2 Chain A Binding Site BS01

Receptor Information
>6bw2 Chain A (length=150) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQ
RNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFG
AFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHV
Ligand information
Ligand IDECY
InChIInChI=1S/C37H39ClN4O4/c1-22-18-28(19-23(2)33(22)38)46-17-8-14-30-29-12-7-13-31(32-24(3)39-40(5)25(32)4)34(29)42-16-9-15-41(36(43)35(30)42)21-26-10-6-11-27(20-26)37(44)45/h6-7,10-13,18-20H,8-9,14-17,21H2,1-5H3,(H,44,45)
InChIKeyVMBSCFPYXBSHSU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(cc(c1Cl)C)OCCCc2c3cccc(c3n4c2C(=O)N(CCC4)Cc5cccc(c5)C(=O)O)c6c(nn(c6C)C)C
CACTVS 3.385Cn1nc(C)c(c1C)c2cccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c5n(CCCN(Cc6cccc(c6)C(O)=O)C5=O)c23
ACDLabs 12.01Cc1cc(cc(C)c1Cl)OCCCc3c2C(N(CCCn2c4c(cccc34)c5c(C)nn(C)c5C)Cc6cccc(c6)C(O)=O)=O
FormulaC37 H39 Cl N4 O4
Name3-({11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}methyl)benzoic acid
ChEMBLCHEMBL4094135
DrugBank
ZINC
PDB chain6bw2 Chain A Residue 400 [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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PDB6bw2 Optimization of Potent and Selective Tricyclic Indole Diazepinone Myeloid Cell Leukemia-1 Inhibitors Using Structure-Based Design.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		A227 F228 L246 M250 R263 T266 L267 F270 G271
Binding residue
(residue number reindexed from 1)		A56 F57 L75 M79 R92 T95 L96 F99 G100
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.68,Ki=21nM
BindingDB: Ki=21nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:6bw2, PDBe:6bw2, PDBj:6bw2
PDBsum6bw2
PubMed29323899
UniProtQ07820|MCL1_HUMAN Induced myeloid leukemia cell differentiation protein Mcl-1 (Gene Name=MCL1)

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