Structure of PDB 6t65 Chain D Binding Site BS01

Receptor Information

>6t65 Chain D (length=213) Species: 470 (Acinetobacter baumannii)

RKVALVTGASRGIGAAIAQQLIQDGYFVVGTATSESGAQKLTDSFGEQGA
GLALDVRNLDEIEAVVSHIEQNYGPVLVLVNNALLRMSEDDWDDILNIHL
KAVYRLSKRVLKGMTKARFGRIINISSVVAHNYSAAKAGIEAFSRSLAKE
MGSRQITVNSVAPGFIAKMSDQVALNRLGEPQDIANAVSFLASDKAGYIT
GTVLHVNGGLYMA

Ligand information

• Ligand ID: MLH
• InChI: InChI=1S/C20H21BrN2O3/c1-4-26-20(25)19-14-10-18(24)15(21)11-16(14)23(17(19)12-22(2)3)13-8-6-5-7-9-13/h5-11,24H,4,12H2,1-3H3
• InChIKey: UJLZWNQHEVGZBY-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: CCOC(=O)c1c(CN(C)C)n(c2ccccc2)c3cc(Br)c(O)cc13
  OpenEye OEToolkits 2.0.7: CCOC(=O)c1c2cc(c(cc2n(c1CN(C)C)c3ccccc3)Br)O
• Formula: C20 H21 Br N2 O3
• Name: ethyl 6-bromanyl-2-[(dimethylamino)methyl]-5-oxidanyl-1-phenyl-indole-3-carboxylate
• ChEMBL: CHEMBL1198355
• ZINC: ZINC000001233995
• PDB chain: 6t65 Chain C Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6t65 A FabG inhibitor targeting an allosteric binding site inhibits several orthologs from Gram-negative ESKAPE pathogens.
• Resolution: 2.35 Å
• Binding residue (original residue number in PDB): L107 L111 K112 G157 F161
• Binding residue (residue number reindexed from 1): L96 L100 K101 G139 F143
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): G16 S138 Y151
• Catalytic site (residue number reindexed from 1): G12 S127 Y133
• Enzyme Commision number: 1.1.1.100: 3-oxoacyl-[acyl-carrier-protein] reductase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0004316 3-oxoacyl-[acyl-carrier-protein] reductase (NADPH) activity
• GO:0016491 oxidoreductase activity
• GO:0051287 NAD binding

Biological Process

• GO:0006633 fatty acid biosynthetic process

External links

• PDB: RCSB:6t65, PDBe:6t65, PDBj:6t65
• PDBsum: 6t65
• PubMed: 33388594
• UniProt: V5VHN7