Structure of PDB 8otm Chain B

Receptor sequence

>8otmB (length=268) Species: 1773 (Mycobacterium tuberculosis)

TGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRIT
DRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQT
GMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDP
SRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSA
IVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLP
ATTGDIIYADGGAHTQLL

3D structure

• PDB: 8otm Discovery of new diaryl ether inhibitors against Mycobacterium tuberculosis targeting the minor portal of InhA.
• Chain: B
• Resolution: 1.6 Å

Enzymatic activity

• Enzyme Commision number: 1.3.1.9: enoyl-[acyl-carrier-protein] reductase (NADH).

Interaction with ligand

Site #	Ligand	Ligand chain	Binding residues on receptor (original residue number in PDB)	Binding residues on receptor (residue number reindexed from 1)	Binding affinity
BS01	NAD	B	G14 I16 S20 I21 F41 D64 V65 S94 I95 G96 I122 M147 D148 F149 K165 A191 P193 I194 T196 A198	G13 I15 S19 I20 F40 D63 V64 S93 I94 G95 I121 M146 D147 F148 K164 A190 P192 I193 T195 A197
BS02	VZI	B	G96 F97 F149 M155 P156 Y158 M161 A198 I202 V203 L218	G95 F96 F148 M154 P155 Y157 M160 A197 I201 V202 L217
BS03	VZI	B	L268 L269	L267 L268

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

External links

• PDB: RCSB:8otm, PDBe:8otm, PDBj:8otm
• PDBsum: 8otm
• PubMed: 37482022
• UniProt: P9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)