Structure of PDB 4d0r Chain A Binding Site BS02

Receptor Information
>4d0r Chain A (length=266) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TGLLDGKRILVSGIITDSSIAFHIARVAQEEGAQLVLTGFDRLRLIQRIT
DRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQT
GMNPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSR
AMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIV
GGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPAT
TGDIIYADGGAHTQLL
Ligand information
Ligand ID41I
InChIInChI=1S/C17H12ClN3O3/c18-11-6-8-13(9-7-11)24-14-10-15(22)21(20-16(14)17(19)23)12-4-2-1-3-5-12/h1-10H,(H2,19,23)
InChIKeyJNJFDMSSDRBEMQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)N2C(=O)C=C(C(=N2)C(=O)N)Oc3ccc(cc3)Cl
CACTVS 3.385NC(=O)C1=NN(C(=O)C=C1Oc2ccc(Cl)cc2)c3ccccc3
ACDLabs 12.01Clc3ccc(OC1=CC(=O)N(N=C1C(=O)N)c2ccccc2)cc3
FormulaC17 H12 Cl N3 O3
Name4-(4-chlorophenoxy)-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carboxamide
ChEMBL
DrugBank
ZINCZINC000001391243
PDB chain4d0r Chain A Residue 1271 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4d0r Pyridazinones: A Novel Scaffold with Excellent Physicochemical Properties and Safety Profile for a Clinically Validated Target of Mycobacterium Tuberculosis
Resolution2.75 Å
Binding residue
(original residue number in PDB)		G96 F149 M155 Y158 P193 M199 W222
Binding residue
(residue number reindexed from 1)		G95 F146 M152 Y155 P190 M196 W219
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y158 K165
Catalytic site (residue number reindexed from 1) Y155 K162
Enzyme Commision number 1.3.1.9: enoyl-[acyl-carrier-protein] reductase (NADH).
Gene Ontology
Molecular Function
GO:0004318 enoyl-[acyl-carrier-protein] reductase (NADH) activity
GO:0005504 fatty acid binding
GO:0016491 oxidoreductase activity
GO:0050343 trans-2-enoyl-CoA reductase (NADH) activity
GO:0070403 NAD+ binding
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0030497 fatty acid elongation
GO:0046677 response to antibiotic
GO:0071768 mycolic acid biosynthetic process
Cellular Component
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4d0r, PDBe:4d0r, PDBj:4d0r
PDBsum4d0r
PubMed
UniProtP9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

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