Structure of PDB 5k8p Chain D Binding Site BS02

Receptor Information

>5k8p Chain D (length=425) Species: 376 (Bradyrhizobium sp.)

MAGSNDVAKVMKTLDGMREGLIQTAVELGSIEAPTGREGAAGDYVYEWMA
RNGFGPERVGVFDDRFNVVGRLRGTGGGASLSFNSHLDTIMAREDTARFA
DANDRIYHEAWHEEGRIYGYSVVNCKGPMACWLIAAKALKEAGAALKGDV
VLTAVCGEIDCEPVDEFQGHDYLAEDIGARYAISHGAISDYALVAEATNF
KPAWVEAGKVFLKVTVFAGPSRYTPYVPRPVAALDSPNAIVRMAKLVEAL
EEWADNYEKRYTREYGGGTVVPKVAIGAIRGGVPYKIYAFPELCSIYMDI
RLNPDTNPLVVQREVEAVVSKLGLKAEVKPFLFRRGYEAQGIEPLQNALE
VAHREVVGRPTERPGSPECSMWRDTNPYNELGIPSLTYGCGGGAGGGNTY
FLVDDMLKAAKVYAMTAMDLCNRTP

Ligand information

• Ligand ID: 6R8
• InChI: InChI=1S/C7H8N2O5/c8-7(12)2-1-4(9(13)14)3-5(7)6(10)11/h1,3,12H,2,8H2,(H,10,11)/t7-/m1/s1
• InChIKey: YMJMMSMKJXYRPV-SSDOTTSWSA-N
• SMILES:
  OpenEye OEToolkits 2.0.5: C1C=C(C=C([C@]1(N)O)C(=O)O)[N+](=O)[O-]
  OpenEye OEToolkits 2.0.5: C1C=C(C=C(C1(N)O)C(=O)O)[N+](=O)[O-]
  CACTVS 3.385: N[C]1(O)CC=C(C=C1C(O)=O)[N+]([O-])=O
  CACTVS 3.385: N[C@@]1(O)CC=C(C=C1C(O)=O)[N+]([O-])=O
• Formula: C7 H8 N2 O5
• Name: (6~{R})-6-azanyl-3-nitro-6-oxidanyl-cyclohexa-1,3-diene-1-carboxylic acid
• ZINC: ZINC000584905256
• PDB chain: 5k8p Chain E Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5k8p Enzymatic hydrolysis by transition-metal-dependent nucleophilic aromatic substitution.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): Y223 Y288
• Binding residue (residue number reindexed from 1): Y223 Y288
• Annotation score: 1

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:5k8p, PDBe:5k8p, PDBj:5k8p
• PDBsum: 5k8p
• PubMed: 27694799
• UniProt: D3WZ85|NAAA_BRASZ 5-nitroanthranilic acid aminohydrolase (Gene Name=naaA)