Structure of PDB 5k8o Chain D Binding Site BS03

Receptor Information

>5k8o Chain D (length=425) Species: 376 (Bradyrhizobium sp.)

MAGSNDVAKVMKTLDGMREGLIQTAVELGSIEAPTGREGAAGDYVYEWMA
RNGFGPERVGVFDDRFNVVGRLRGTGGGASLSFNSHLDTIMAREDTARFA
DANDRIYHEAWHEEGRIYGYSVVNCKGPMACWLIAAKALKEAGAALKGDV
VLTAVCGEIDCEPVDEFQGHDYLAEDIGARYAISHGAISDYALVAEATNF
KPAWVEAGKVFLKVTVFAGPSRYTPYVPRPVAALDSPNAIVRMAKLVEAL
EEWADNYEKRYTREYGGGTVVPKVAIGAIRGGVPYKIYRFPELCSIYMDI
RLNPDTNPLVVQREVEAVVSKLGLKAEVKPFLFRRGYEAQGIEPLQNALE
VAHREVVGRPTERPGSPECSMWRDTNPYNELGIPSLTYGCGGGAGGGNTY
FLVDDMLKAAKVYAMTAMDLCNRTP

Ligand information

• Ligand ID: 6R7
• InChI: InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)
• InChIKey: PPDRLQLKHRZIJC-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.5: c1cc(c(cc1[N+](=O)[O-])C(=O)O)O
  CACTVS 3.385: OC(=O)c1cc(ccc1O)[N+]([O-])=O
• Formula: C7 H5 N O5
• Name: 5-nitrosalicylic acid;
  5-nitro-2-oxidanyl-benzoic acid
• ChEMBL: CHEMBL1940317
• ZINC: ZINC000001555337
• PDB chain: 5k8o Chain D Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5k8o Enzymatic hydrolysis by transition-metal-dependent nucleophilic aromatic substitution.
• Resolution: 2.893 Å
• Binding residue (original residue number in PDB): I90 N124 E158 I159 E196 M371 R373 G395
• Binding residue (residue number reindexed from 1): I90 N124 E158 I159 E196 M371 R373 G395
• Annotation score: 3

Enzymatic activity

• Enzyme Commision number: 3.5.99.8: 5-nitroanthranilic acid aminohydrolase.

Gene Ontology

Molecular Function

• GO:0016787 hydrolase activity
• GO:0046872 metal ion binding

External links

• PDB: RCSB:5k8o, PDBe:5k8o, PDBj:5k8o
• PDBsum: 5k8o
• PubMed: 27694799
• UniProt: D3WZ85|NAAA_BRASZ 5-nitroanthranilic acid aminohydrolase (Gene Name=naaA)