Structure of PDB 6qfq Chain A Binding Site BS01

Receptor Information
>6qfq 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 IDJ3E
InChIInChI=1S/C27H25N3O3/c1-16-24(17(2)30-29-16)22-12-6-11-20-21(26(27(31)32)28-25(20)22)13-7-15-33-23-14-5-9-18-8-3-4-10-19(18)23/h3-6,8-12,14,28H,7,13,15H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyMXUJPYKOCHOAAY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1[nH]nc(C)c1c2cccc3c(CCCOc4cccc5ccccc45)c([nH]c23)C(O)=O
OpenEye OEToolkits 2.0.6Cc1c(c(n[nH]1)C)c2cccc3c2[nH]c(c3CCCOc4cccc5c4cccc5)C(=O)O
FormulaC27 H25 N3 O3
Name7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid
ChEMBLCHEMBL4521431
DrugBank
ZINC
PDB chain6qfq Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6qfq Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		A227 F228 M250 V253 R263 L267 F270 G271 I294
Binding residue
(residue number reindexed from 1)		A56 F57 M79 V82 R92 L96 F99 G100 I123
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.10,Kd=0.08uM
BindingDB: IC50=100nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6qfq, PDBe:6qfq, PDBj:6qfq
PDBsum6qfq
PubMed31459977
UniProtQ07820|MCL1_HUMAN Induced myeloid leukemia cell differentiation protein Mcl-1 (Gene Name=MCL1)

[Back to BioLiP]