Structure of PDB 8h7b Chain A Binding Site BS01

Receptor Information
>8h7b 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]
SDELYRQSLEIISRYLREQATGAKDTKPMGRGATSRKALETLRRVGDGVQ
RNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFG
AFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHV
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
Global viewLocal viewStructure summary

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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)		H224 A227 F228 M231 K234 M250 V253 F254 R263 T266 L267 F270 G271 I294
Binding residue
(residue number reindexed from 1)		H53 A56 F57 M60 K63 M79 V82 F83 R92 T95 L96 F99 G100 I123
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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