Structure of PDB 5k8o Chain H Binding Site BS03

Receptor Information
>5k8o Chain H (length=421) Species: 376 (Bradyrhizobium sp.) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NDVAKVMKTLDGMREGLIQTAVELGSIEAPTGREGAAGDYVYEWMARNGF
GPERVGVFDDRFNVVGRLRGTGGGASLSFNSHLDTIMAREDTARFADAND
RIYHEAWHEEGRIYGYSVVNCKGPMACWLIAAKALKEAGAALKGDVVLTA
VCGEIDCEPVDEFQGHDYLAEDIGARYAISHGAISDYALVAEATNFKPAW
VEAGKVFLKVTVFAGPSRYTPYVPRPVAALDSPNAIVRMAKLVEALEEWA
DNYEKRYTREYGGGTVVPKVAIGAIRGGVPYKIYRFPELCSIYMDIRLNP
DTNPLVVQREVEAVVSKLGLKAEVKPFLFRRGYEAQGIEPLQNALEVAHR
EVVGRPTERPGSPECSMWRDTNPYNELGIPSLTYGCGGGAGGGNTYFLVD
DMLKAAKVYAMTAMDLCNRTP
Ligand information
Ligand ID6R7
InChIInChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)
InChIKeyPPDRLQLKHRZIJC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1cc(c(cc1[N+](=O)[O-])C(=O)O)O
CACTVS 3.385OC(=O)c1cc(ccc1O)[N+]([O-])=O
FormulaC7 H5 N O5
Name5-nitrosalicylic acid;
5-nitro-2-oxidanyl-benzoic acid
ChEMBLCHEMBL1940317
DrugBank
ZINCZINC000001555337
PDB chain5k8o Chain H Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5k8o Enzymatic hydrolysis by transition-metal-dependent nucleophilic aromatic substitution.
Resolution2.893 Å
Binding residue
(original residue number in PDB)		I90 N124 E158 E196 M371 R373 G395
Binding residue
(residue number reindexed from 1)		I86 N120 E154 E192 M367 R369 G391
Annotation score3
Binding affinityPDBbind-CN: -logKd/Ki=5.96,Kd=1.09uM
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

View graph for
Molecular Function
External links
PDB RCSB:5k8o, PDBe:5k8o, PDBj:5k8o
PDBsum5k8o
PubMed27694799
UniProtD3WZ85|NAAA_BRASZ 5-nitroanthranilic acid aminohydrolase (Gene Name=naaA)

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