Structure of PDB 2pia Chain A Binding Site BS01

Receptor Information
>2pia Chain A (length=321) Species: 292 (Burkholderia cepacia) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTPQEDGFLRLKIASKEKIARDIWSFELTDPQGAPLPPFEAGANLTVAVP
NGSRRTYSLCNDSQERNRYVIAVKRDSNGRGGSISFIDDTSEGDAVEVSL
PRNEFPLDKRAKSFILVAGGIGITPMLSMARQLRAEGLRSFRLYYLTRDP
EGTAFFDELTSDEWRSDVKIHHDHGDPTKAFDFWSVFEKSKPAQHVYCCG
PQALMDTVRDMTGHWPSGTVHFESFGATNTNARENTPFTVRLSRSGTSFE
IPANRSILEVLRDANVRVPSSCESGTCGSCKTALCSGEADHRDMVLRDDE
KGTQIMVCVSRAKSAELVLDL
Ligand information
Ligand IDFMN
InChIInChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
InChIKeyFVTCRASFADXXNN-SCRDCRAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
FormulaC17 H21 N4 O9 P
NameFLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE
ChEMBLCHEMBL1201794
DrugBankDB03247
ZINCZINC000003831425
PDB chain2pia Chain A Residue 322 [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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PDB2pia Phthalate dioxygenase reductase: a modular structure for electron transfer from pyridine nucleotides to [2Fe-2S].
Resolution2.0 Å
Binding residue
(original residue number in PDB)		N44 R55 T56 Y57 S58 A72 V73 G79 R80 G82 S83 I121 T124 E223 F225
Binding residue
(residue number reindexed from 1)		N44 R55 T56 Y57 S58 A72 V73 G79 R80 G82 S83 I121 T124 E223 F225
Annotation score4
Enzymatic activity
Enzyme Commision number 1.-.-.-
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0051536 iron-sulfur cluster binding
GO:0051537 2 iron, 2 sulfur cluster binding

View graph for
Molecular Function
External links
PDB RCSB:2pia, PDBe:2pia, PDBj:2pia
PDBsum2pia
PubMed1280857
UniProtP33164|PDR_BURCE Phthalate dioxygenase reductase (Gene Name=ophA1)

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