Structure of PDB 5snw Chain A Binding Site BS01

Receptor Information

>5snw Chain A (length=412) Species: 287 (Pseudomonas aeruginosa)

SRRRVVITGMGMLSPLGLDVPSSWEGILAGRSGIAPIEHMDLSAYSTRFG
GSVKGFNVEEYLSAKEARKLDLFIQYGLAASFQAVRDSGLEVTDANRERI
GVSMGSGIGGLTNIENNCRSLFEQGPRRISPFFVPGSIINMVSGFLSIHL
GLQGPNYALTTAQTTGTHSIGMAARNIAYGEADVMVAGGSEMAACGLGLG
GFGAARALSTRNDEPTRASRPWDRDRDGFVLSDGSGALVLEELEHARARG
ARIYAELVGFGMSGDAFHMTAPPEDGAGAARCMKNALRDAGLDPRQVDYI
NAHGTSTPAGDIAEIAAVKSVFGEHAHALSMSSTKSMTGHLLGAAGAVEA
IFSVLALRDQVAPPTINLDNPDEGCDLDLVAHEAKPRKIDVALSNSFGFG
GTNGTLVFRRFA

Ligand information

• Ligand ID: NUM
• InChI: InChI=1S/C14H14N2O2/c17-12-6-4-11(5-7-12)8-10-16-14(18)13-3-1-2-9-15-13/h1-7,9,17H,8,10H2,(H,16,18)
• InChIKey: YXENGKAXLJYJOP-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: N(C(c1ccccn1)=O)CCc2ccc(cc2)O
  CACTVS 3.385: Oc1ccc(CCNC(=O)c2ccccn2)cc1
  OpenEye OEToolkits 2.0.6: c1ccnc(c1)C(=O)NCCc2ccc(cc2)O
• Formula: C14 H14 N2 O2
• Name: N-[2-(4-hydroxyphenyl)ethyl]pyridine-2-carboxamide
• ZINC: ZINC000001016488
• PDB chain: 5snw Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5snw PanDDA analysis group deposition
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): E61 Y62 F83 V86 R87 V93 L151
• Binding residue (residue number reindexed from 1): E60 Y61 F82 V85 R86 V92 L150
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.3.1.179: beta-ketoacyl-[acyl-carrier-protein] synthase II.

Gene Ontology

Molecular Function

• GO:0004315 3-oxoacyl-[acyl-carrier-protein] synthase activity
• GO:0016746 acyltransferase activity
• GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
• GO:0046872 metal ion binding

Biological Process

• GO:0006633 fatty acid biosynthetic process

Cellular Component

• GO:0005829 cytosol

External links

• PDB: RCSB:5snw, PDBe:5snw, PDBj:5snw
• PDBsum: 5snw
• UniProt: G3XDA2