Structure of PDB 6ne5 Chain B Binding Site BS01

Receptor Information
>6ne5 Chain B (length=151) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQ
RNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFG
AFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHV
E
Ligand information
Ligand IDKJP
InChIInChI=1S/C39H39Cl2N5O4/c1-20-15-26(16-21(2)35(20)41)50-14-8-9-27-28-11-12-30(40)34(33-23(4)42-44(7)24(33)5)36(28)46-22(3)18-45(38(47)37(27)46)32-19-43(6)31-13-10-25(39(48)49)17-29(31)32/h10-13,15-17,19,22H,8-9,14,18H2,1-7H3,(H,48,49)/t22-/m1/s1
InChIKeyBSAYHBZFNXDOIJ-JOCHJYFZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@@H]1CN(C(=O)c2n1c3c(ccc(Cl)c3c4c(C)nn(C)c4C)c2CCCOc5cc(C)c(Cl)c(C)c5)c6cn(C)c7ccc(cc67)C(O)=O
OpenEye OEToolkits 2.0.6Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(c(c3n4c2C(=O)N(CC4C)c5cn(c6c5cc(cc6)C(=O)O)C)c7c(nn(c7C)C)C)Cl
OpenEye OEToolkits 2.0.6Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(c(c3n4c2C(=O)N(C[C@H]4C)c5cn(c6c5cc(cc6)C(=O)O)C)c7c(nn(c7C)C)C)Cl
ACDLabs 12.01C(Cc3c4n(c2c(c1c(n(C)nc1C)C)c(Cl)ccc23)C(C)CN(C4=O)c5cn(C)c6c5cc(cc6)C(O)=O)COc7cc(c(c(c7)C)Cl)C
CACTVS 3.385C[CH]1CN(C(=O)c2n1c3c(ccc(Cl)c3c4c(C)nn(C)c4C)c2CCCOc5cc(C)c(Cl)c(C)c5)c6cn(C)c7ccc(cc67)C(O)=O
FormulaC39 H39 Cl2 N5 O4
Name3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-1-methyl-1H-indole-5-carboxylic acid
ChEMBLCHEMBL4469869
DrugBank
ZINC
PDB chain6ne5 Chain B 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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PDB6ne5 Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors That Demonstrate in Vivo Activity in Mouse Xenograft Models of Human Cancer.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		A227 F228 M231 V249 M250 V253 F254 V258 N260 R263 T266 L267 F270 G271 I294
Binding residue
(residue number reindexed from 1)		A56 F57 M60 V78 M79 V82 F83 V87 N89 R92 T95 L96 F99 G100 I123
Annotation score1
Binding affinityMOAD: Ki=0.058nM
BindingDB: Ki=0.058000nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:6ne5, PDBe:6ne5, PDBj:6ne5
PDBsum6ne5
PubMed30929420
UniProtQ07820|MCL1_HUMAN Induced myeloid leukemia cell differentiation protein Mcl-1 (Gene Name=MCL1)

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