Structure of PDB 5iez Chain C Binding Site BS01

Receptor Information
>5iez Chain C (length=152) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQ
RNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFG
AFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHV
ED
Ligand information
Ligand ID6AL
InChIInChI=1S/C33H32Cl2N4O4/c1-17-14-23(15-18(2)29(17)35)43-13-7-10-24-25-11-12-26(34)28(27-19(3)38-39(5)20(27)4)30(25)37-31(24)32(40)36-22-9-6-8-21(16-22)33(41)42/h6,8-9,11-12,14-16,37H,7,10,13H2,1-5H3,(H,36,40)(H,41,42)
InChIKeyODMWLLDLJAHWIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1nc(C)c(c1C)c2c(Cl)ccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c([nH]c23)C(=O)Nc5cccc(c5)C(O)=O
OpenEye OEToolkits 2.0.4Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(c(c3[nH]c2C(=O)Nc4cccc(c4)C(=O)O)c5c(nn(c5C)C)C)Cl
ACDLabs 12.01c5cc(C(O)=O)cc(NC(c3c(CCCOc1cc(C)c(c(C)c1)Cl)c2ccc(Cl)c(c2n3)c4c(C)n(C)nc4C)=O)c5
FormulaC33 H32 Cl2 N4 O4
Name3-({6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-indole-2-carbonyl}amino)benzoic acid
ChEMBLCHEMBL4082389
DrugBank
ZINCZINC000584904755
PDB chain5iez Chain C 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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PDB5iez Discovery and biological characterization of potent myeloid cell leukemia-1 inhibitors.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		H224 A227 F228 M231 L246 M250 V253 F254 N260 R263 T266 L267 F270 G271
Binding residue
(residue number reindexed from 1)		H53 A56 F57 M60 L75 M79 V82 F83 N89 R92 T95 L96 F99 G100
Annotation score1
Binding affinityBindingDB: Ki=23nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:5iez, PDBe:5iez, PDBj:5iez
PDBsum5iez
PubMed27878989
UniProtQ07820|MCL1_HUMAN Induced myeloid leukemia cell differentiation protein Mcl-1 (Gene Name=MCL1)

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