Structure of PDB 4b0c Chain D Binding Site BS01

Receptor Information

>4b0c Chain D (length=169) Species: 287 (Pseudomonas aeruginosa)

MTKQHAFTREDLLRCSRGELFGPGNAQLPAPNMLMIDRIVHISDVGGKYG
KGELVAELDINPDLWFFACHFEGDPVMPGCLGLDAMWQLVGFYLGWQGNP
GRGRALGSGEVKFFGQVLPTAKKVTYNIHIKRTINLVLAIADGTVSVDGR
EIYSAEGLRVGLFTSTDSF

Ligand information

• Ligand ID: C9H
• InChI: InChI=1S/C7H13N3S/c1-2-3-4-5-11-7-8-6-9-10-7/h6H,2-5H2,1H3,(H,8,9,10)
• InChIKey: YDSWCAZMHZEBFW-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.370
  OpenEye OEToolkits 1.7.6: CCCCCSc1[nH]ncn1
  ACDLabs 12.01: S(c1ncnn1)CCCCC
• Formula: C7 H13 N3 S
• Name: 5-(pentylsulfanyl)-1H-1,2,4-triazole
• ZINC: ZINC000005464211
• PDB chain: 4b0c Chain C Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4b0c Structural Insights Into the Mechanism and Inhibition of the Beta-Hydroxydecanoyl-Acyl Carrier Protein Dehydratase from Pseudomonasaeruginosa.
• Resolution: 2.7 Å
• Binding residue (original residue number in PDB): A105 F171
• Binding residue (residue number reindexed from 1): A105 F169
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H70 V76 G79 C80 D84
• Catalytic site (residue number reindexed from 1): H70 V76 G79 C80 D84
• Enzyme Commision number: 4.2.1.59: 3-hydroxyacyl-[acyl-carrier-protein] dehydratase.
  5.3.3.14: trans-2-decenoyl-[acyl-carrier-protein] isomerase.

Gene Ontology

Molecular Function

• GO:0016829 lyase activity
• GO:0016853 isomerase activity
• GO:0019171 (3R)-hydroxyacyl-[acyl-carrier-protein] dehydratase activity
• GO:0034017 trans-2-decenoyl-acyl-carrier-protein isomerase activity

Biological Process

• GO:0006633 fatty acid biosynthetic process
• GO:0006636 unsaturated fatty acid biosynthetic process

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:4b0c, PDBe:4b0c, PDBj:4b0c
• PDBsum: 4b0c
• PubMed: 23174186
• UniProt: O33877|FABA_PSEAE 3-hydroxydecanoyl-[acyl-carrier-protein] dehydratase (Gene Name=fabA)