Structure of PDB 5if4 Chain A Binding Site BS01

Receptor Information
>5if4 Chain A (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 ID6AK
InChIInChI=1S/C39H39Cl2N5O4/c1-21-17-26(18-22(2)35(21)41)50-16-7-9-27-28-10-11-30(40)34(33-23(3)42-44(6)24(33)4)36(28)46-14-8-13-45(38(47)37(27)46)32-20-25(39(48)49)19-31-29(32)12-15-43(31)5/h10-12,15,17-20H,7-9,13-14,16H2,1-6H3,(H,48,49)
InChIKeyBDINUPBROUJUMH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C1CCN(C(c4n1c3c(c2c(n(C)nc2C)C)c(Cl)ccc3c4CCCOc5cc(c(c(c5)C)Cl)C)=O)c6cc(cc7c6ccn7C)C(O)=O
OpenEye OEToolkits 2.0.4Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(c(c3n4c2C(=O)N(CCC4)c5cc(cc6c5ccn6C)C(=O)O)c7c(nn(c7C)C)C)Cl
CACTVS 3.385Cn1ccc2c1cc(cc2N3CCCn4c(C3=O)c(CCCOc5cc(C)c(Cl)c(C)c5)c6ccc(Cl)c(c46)c7c(C)nn(C)c7C)C(O)=O
FormulaC39 H39 Cl2 N5 O4
Name4-{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-6-carboxylic acid
ChEMBLCHEMBL4086356
DrugBank
ZINCZINC000584904670
PDB chain5if4 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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PDB5if4 Discovery and biological characterization of potent myeloid cell leukemia-1 inhibitors.
Resolution2.392 Å
Binding residue
(original residue number in PDB)		H224 A227 F228 M231 V249 M250 V253 F254 N260 R263 L267 F270 G271 I294
Binding residue
(residue number reindexed from 1)		H53 A56 F57 M60 V78 M79 V82 F83 N89 R92 L96 F99 G100 I123
Annotation score1
Binding affinityMOAD: Ki<1nM
PDBbind-CN: -logKd/Ki=9.00,Ki<1nM
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:5if4, PDBe:5if4, PDBj:5if4
PDBsum5if4
PubMed27878989
UniProtQ07820|MCL1_HUMAN Induced myeloid leukemia cell differentiation protein Mcl-1 (Gene Name=MCL1)

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