Structure of PDB 7khk Chain A Binding Site BS01

Receptor Information
>7khk Chain A (length=291) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NNYSYIDPTQLPYDHKWEFPRNRLSFGKTLGAGAFGKVVEATAQGLIKSD
AAMTVAVKMLKPSTEREALMSELKVLSYLGNHENIVNLLGACTHGGPTLV
ITEYCCYGDLLNFLRRKRDSFHENALDLEDLLSFSYQVAKGMAFLASKNC
IHRDLAARNILLTHGRITKICDFGLARVIKNDSNYVDKARLPVKWMAPES
IFNSVYTFESDVWSYGIFLWELFSLGSSPYPGMPVDSKFYKMIKEGFRMS
SPEHAPAEMYDIMKTCWDADPDKRPTFKQIVQDIEKQISES
Ligand information
Ligand IDWEJ
InChIInChI=1S/C19H17N5O/c1-11-12(2)23-24-17(11)19(25)21-15-8-14-9-16(22-18(14)20-10-15)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,20,22)(H,21,25)(H,23,24)
InChIKeyNVSHVYGIYPBTEZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Cc4c(C)c(C(Nc3cnc2nc(c1ccccc1)cc2c3)=O)nn4
OpenEye OEToolkits 2.0.7Cc1c([nH]nc1C(=O)Nc2cc3cc([nH]c3nc2)c4ccccc4)C
CACTVS 3.385Cc1[nH]nc(C(=O)Nc2cnc3[nH]c(cc3c2)c4ccccc4)c1C
FormulaC19 H17 N5 O
Name4,5-dimethyl-N-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-3-carboxamide
ChEMBLCHEMBL5095229
DrugBankDB18041
ZINC
PDB chain7khk Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7khk Association of Combination of Conformation-Specific KIT Inhibitors With Clinical Benefit in Patients With Refractory Gastrointestinal Stromal Tumors: A Phase 1b/2a Nonrandomized Clinical Trial.
Resolution2.34 Å
Binding residue
(original residue number in PDB)		L595 A621 K623 E640 T670 C673 C674 G676 L799 C809 D810
Binding residue
(residue number reindexed from 1)		L30 A56 K58 E72 T102 C105 C106 G108 L161 C171 D172
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0004714 transmembrane receptor protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0007169 cell surface receptor protein tyrosine kinase signaling pathway

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Molecular Function
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Biological Process
External links
PDB RCSB:7khk, PDBe:7khk, PDBj:7khk
PDBsum7khk
PubMed34236401
UniProtP10721|KIT_HUMAN Mast/stem cell growth factor receptor Kit (Gene Name=KIT)

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