Structure of PDB 7q52 Chain AAA Binding Site BS02

Receptor Information
>7q52 Chain AAA (length=312) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IDPLEALMTNPVVPESKRFCWNCGRPVGRGASEGWCPYCGSPYSFLPQLN
PGDIVAGQYEVKGCIAHGGLGWIYLALDRNVNGRPVVLKGLVHSGDAEAQ
AMAMAERQFLAEVVHPSIVQIFNFVEHTDRHGDPVGYIVMEYVGGQSLKR
SKGQKLPVAEAIAYLLEILPALSYLHSIGLVYNDLKPENIMLTEEQLKLI
DLGAVSRINSFGYLYGTPGFQAPEIVRTGPTVATDIYTVGRTLAALTLDL
PTRNGRYVDGLPEDDPVLKTYDSYGRLLRRAIDPDPRQRFTTAEEMSAQL
TGVLREVVAQDT
Ligand information
Ligand ID8ZC
InChIInChI=1S/C16H12FN3O2/c17-10-6-4-9(5-7-10)15(21)14-13(18)12(16(19)22)11-3-1-2-8-20(11)14/h1-8H,18H2,(H2,19,22)
InChIKeyORCDRDYWPJRKDA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccn2c(c1)c(c(c2C(=O)c3ccc(cc3)F)N)C(=O)N
CACTVS 3.385NC(=O)c1c(N)c(n2ccccc12)C(=O)c3ccc(F)cc3
FormulaC16 H12 F N3 O2
Name2-azanyl-3-(4-fluorophenyl)carbonyl-indolizine-1-carboxamide
ChEMBLCHEMBL5183885
DrugBank
ZINCZINC000004785358
PDB chain7q52 Chain AAA Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7q52 Cosolvent Sites-Based Discovery of Mycobacterium Tuberculosis Protein Kinase G Inhibitors.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		I85 M160 E161 Y162 V163 M211 I220
Binding residue
(residue number reindexed from 1)		I65 M140 E141 Y142 V143 M191 I200
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:7q52, PDBe:7q52, PDBj:7q52
PDBsum7q52
PubMed35737472
UniProtP9WI73|PKNG_MYCTU Serine/threonine-protein kinase PknG (Gene Name=pknG)

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