Structure of PDB 4d0s Chain B Binding Site BS02

Receptor Information
>4d0s Chain B (length=252) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRIT
DRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQT
GMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDP
SRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTAQIQL
LEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQ
LL
Ligand information
Ligand ID9G4
InChIInChI=1S/C20H17ClN4O4/c1-12(26)23-11-13-2-6-15(7-3-13)25-18(27)10-17(19(24-25)20(22)28)29-16-8-4-14(21)5-9-16/h2-10H,11H2,1H3,(H2,22,28)(H,23,26)
InChIKeySYAJIRKWQQECEF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)NCc1ccc(cc1)N2N=C(C(N)=O)C(=CC2=O)Oc3ccc(Cl)cc3
OpenEye OEToolkits 1.7.6CC(=O)NCc1ccc(cc1)N2C(=O)C=C(C(=N2)C(=O)N)Oc3ccc(cc3)Cl
ACDLabs 12.01Clc3ccc(OC1=CC(=O)N(N=C1C(=O)N)c2ccc(cc2)CNC(=O)C)cc3
FormulaC20 H17 Cl N4 O4
Name1-{4-[(acetylamino)methyl]phenyl}-4-(4-chlorophenoxy)-6-oxo-1,6-dihydropyridazine-3-carboxamide
ChEMBL
DrugBank
ZINCZINC000230497919
PDB chain4d0s Chain B Residue 1271 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4d0s Pyridazinones: A Novel Scaffold with Excellent Physicochemical Properties and Safety Profile for a Clinically Validated Target of Mycobacterium Tuberculosis
Resolution1.64 Å
Binding residue
(original residue number in PDB)		M103 F149 M155 Y158 P193 W222
Binding residue
(residue number reindexed from 1)		M102 F148 M154 Y157 P192 W205
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y158 K165
Catalytic site (residue number reindexed from 1) Y157 K164
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:4d0s, PDBe:4d0s, PDBj:4d0s
PDBsum4d0s
PubMed
UniProtP9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

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