Structure of PDB 8h7b Chain B Binding Site BS01

Receptor Information
>8h7b Chain B (length=144) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDELYRQSLEIISRYLREQATGAKDGATSRKALETLRRVGDGVQRNHETA
FQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKH
LKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHV
Ligand information
Ligand IDQHR
InChIInChI=1S/C37H32N4O4/c1-23-34(32(40-41(23)2)22-45-27-16-15-24-17-18-38-21-26(24)20-27)31-12-6-11-29-30(36(37(42)43)39-35(29)31)13-7-19-44-33-14-5-9-25-8-3-4-10-28(25)33/h3-6,8-12,14-18,20-21,39H,7,13,19,22H2,1-2H3,(H,42,43)
InChIKeyAESVOHYVDHPIND-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1nc(COc2ccc3ccncc3c2)c(c1C)c4cccc5c(CCCOc6cccc7ccccc67)c([nH]c45)C(O)=O
OpenEye OEToolkits 2.0.7Cc1c(c(nn1C)COc2ccc3ccncc3c2)c4cccc5c4[nH]c(c5CCCOc6cccc7c6cccc7)C(=O)O
FormulaC37 H32 N4 O4
Name7-[3-(isoquinolin-7-yloxymethyl)-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain8h7b Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8h7b 2-Ethynylbenzaldehyde-Based, Lysine-Targeting Irreversible Covalent Inhibitors for Protein Kinases and Nonkinases.
Resolution1.46408 Å
Binding residue
(original residue number in PDB)		R187 E288
Binding residue
(residue number reindexed from 1)		R17 E111
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:8h7b, PDBe:8h7b, PDBj:8h7b
PDBsum8h7b
PubMed36774655
UniProtQ07820|MCL1_HUMAN Induced myeloid leukemia cell differentiation protein Mcl-1 (Gene Name=MCL1)

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