Structure of PDB 4qro Chain A Binding Site BS02

Receptor Information
>4qro Chain A (length=332) Species: 296591 (Polaromonas sp. JS666) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNGKIALEEHFATEETLMDSAGFVPDKDWPELRSRLLDIQDRRVRLMDEH
GIETMILSLNAPAVQAIADSTRANETARRANDFLAEQVAKQPTRFRGFAA
LPMQDPELAARELERCVKELGFVGALVNGFSQDNRSAVPLYYDMAQYWPF
WETVQALDVPFYLHPRNPLPSDARIYDGHAWLLGPTWAFGQETAVHALRL
MGSGLFDKYPALKIILGHMGEGLPYSMWRIDHRNAWIKTTPKYPAKRKIV
DYFNENFYLTTSGNFRTQTLIDAILEIGADRILFSTDWPFENIDHAADWF
ENTSISEADRKKIGWGNAQNLFKLNRAENLYF
Ligand information
Ligand ID38L
InChIInChI=1S/C6H5NO4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H
InChIKeyZLCPKMIJYMHZMJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=[N+]([O-])c1c(O)cccc1O
CACTVS 3.385Oc1cccc(O)c1[N+]([O-])=O
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)O)[N+](=O)[O-])O
FormulaC6 H5 N O4
Name2-nitrobenzene-1,3-diol
ChEMBL
DrugBank
ZINCZINC000090393817
PDB chain4qro Chain A Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4qro Crystal Structure of Dihydroxybenzoate Decarboxylase from Frompolaromonas Sp WITH BOUND MANGANESE AND 2-NITRORESORCINOL
Resolution1.65 Å
Binding residue
(original residue number in PDB)		H10 H164 P185 F189 H218 D287 F290
Binding residue
(residue number reindexed from 1)		H10 H164 P185 F189 H218 D287 F290
Annotation score2
Enzymatic activity
Enzyme Commision number 4.1.1.103: gamma-resorcylate decarboxylase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0016831 carboxy-lyase activity
GO:0046872 metal ion binding
Biological Process
GO:0019748 secondary metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4qro, PDBe:4qro, PDBj:4qro
PDBsum4qro
PubMed
UniProtQ12BV1|GRDC_POLSJ Gamma-resorcylate decarboxylase (Gene Name=Bpro_2061)

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