Structure of PDB 6bw8 Chain A Binding Site BS01

Receptor Information
>6bw8 Chain A (length=149) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQ
RNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFG
AFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFH
Ligand information
Ligand IDECM
InChIInChI=1S/C39H39Cl2N5O4/c1-21-18-25(19-22(2)34(21)41)50-17-8-11-26-28-13-14-30(40)33(32-23(3)42-44(6)24(32)4)36(28)46-16-9-15-45(38(47)37(26)46)31-12-7-10-27-29(39(48)49)20-43(5)35(27)31/h7,10,12-14,18-20H,8-9,11,15-17H2,1-6H3,(H,48,49)
InChIKeySIUYYHMJPRXSEZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1cc(C(O)=O)c2cccc(N3CCCn4c(C3=O)c(CCCOc5cc(C)c(Cl)c(C)c5)c6ccc(Cl)c(c46)c7c(C)nn(C)c7C)c12
OpenEye OEToolkits 2.0.6Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(c(c3n4c2C(=O)N(CCC4)c5cccc6c5n(cc6C(=O)O)C)c7c(nn(c7C)C)C)Cl
ACDLabs 12.01C(CCc1c5c(n4c1C(N(c2cccc3c2n(C)cc3C(O)=O)CCC4)=O)c(c(cc5)Cl)c6c(n(C)nc6C)C)Oc7cc(c(c(C)c7)Cl)C
FormulaC39 H39 Cl2 N5 O4
Name7-{8-chloro-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}-1-methyl-1H-indole-3-carboxylic acid
ChEMBLCHEMBL4083870
DrugBank
ZINC
PDB chain6bw8 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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PDB6bw8 Optimization of Potent and Selective Tricyclic Indole Diazepinone Myeloid Cell Leukemia-1 Inhibitors Using Structure-Based Design.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		A227 F228 M231 M250 V253 N260 R263 T266 L267 F270 G271 I294
Binding residue
(residue number reindexed from 1)		A56 F57 M60 M79 V82 N89 R92 T95 L96 F99 G100 I123
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.00,Ki<1.0nM
BindingDB: Ki=<1.000000nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:6bw8, PDBe:6bw8, PDBj:6bw8
PDBsum6bw8
PubMed29323899
UniProtQ07820|MCL1_HUMAN Induced myeloid leukemia cell differentiation protein Mcl-1 (Gene Name=MCL1)

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