Structure of PDB 5k8p Chain B Binding Site BS02

Receptor Information
>5k8p Chain B (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
DNYEKRYTREYGGGTVVPKVAIGAIRGGVPYKIYAFPELCSIYMDIRLNP
DTNPLVVQREVEAVVSKLGLKAEVKPFLFRRGYEAQGIEPLQNALEVAHR
EVVGRPTERPGSPECSMWRDTNPYNELGIPSLTYGCGGGAGGGNTYFLVD
DMLKAAKVYAMTAMDLCNRTP
Ligand information
Ligand ID6R8
InChIInChI=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
InChIKeyYMJMMSMKJXYRPV-SSDOTTSWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5C1C=C(C=C([C@]1(N)O)C(=O)O)[N+](=O)[O-]
OpenEye OEToolkits 2.0.5C1C=C(C=C(C1(N)O)C(=O)O)[N+](=O)[O-]
CACTVS 3.385N[C]1(O)CC=C(C=C1C(O)=O)[N+]([O-])=O
CACTVS 3.385N[C@@]1(O)CC=C(C=C1C(O)=O)[N+]([O-])=O
FormulaC7 H8 N2 O5
Name(6~{R})-6-azanyl-3-nitro-6-oxidanyl-cyclohexa-1,3-diene-1-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000584905256
PDB chain5k8p Chain B 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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PDB5k8p Enzymatic hydrolysis by transition-metal-dependent nucleophilic aromatic substitution.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		I90 N124 E158 E196 R373
Binding residue
(residue number reindexed from 1)		I86 N120 E154 E192 R369
Annotation score1
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:5k8p, PDBe:5k8p, PDBj:5k8p
PDBsum5k8p
PubMed27694799
UniProtD3WZ85|NAAA_BRASZ 5-nitroanthranilic acid aminohydrolase (Gene Name=naaA)

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