Structure of PDB 1jnw Chain A Binding Site BS02

Receptor Information
>1jnw Chain A (length=214) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DELQQIAHLRREYTKGGLRRRDLPADPLTLFERWLSQACEAKLADPTAMV
VATVDEHGQPYQRIVLLKHYDEKGMVFYTNLGSRKAHQIENNPRVSLLFP
WHTLERQVMVIGKAERLSTLEVMKYFHSRPRDSQIGAWVSKQSSRISARG
ILESKFLELKQKFQQGEVPLPSFWGGFRVSLEQIEFWQGGEHRLHDRFLY
QRENDAWKIDRLAP
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 chain1jnw Chain A Residue 250 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1jnw Active site structure and stereospecificity of Escherichia coli pyridoxine-5'-phosphate oxidase.
Resolution2.07 Å
Binding residue
(original residue number in PDB)		Y17 Q111 W191 R201
Binding residue
(residue number reindexed from 1)		Y13 Q107 W187 R197
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R197
Catalytic site (residue number reindexed from 1) R193
Enzyme Commision number 1.4.3.5: pyridoxal 5'-phosphate synthase.
Gene Ontology
Molecular Function
GO:0004733 pyridoxamine phosphate oxidase activity
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0016638 oxidoreductase activity, acting on the CH-NH2 group of donors
GO:0030170 pyridoxal phosphate binding
GO:0042301 phosphate ion binding
GO:0042803 protein homodimerization activity
GO:1902444 riboflavin binding
Biological Process
GO:0008615 pyridoxine biosynthetic process
GO:0036001 'de novo' pyridoxal 5'-phosphate biosynthetic process
GO:0042816 vitamin B6 metabolic process
GO:0042823 pyridoxal phosphate biosynthetic process
GO:1901615 organic hydroxy compound metabolic process
Cellular Component
GO:0005829 cytosol
GO:0032991 protein-containing complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1jnw, PDBe:1jnw, PDBj:1jnw
PDBsum1jnw
PubMed11786019
UniProtP0AFI7|PDXH_ECOLI Pyridoxine/pyridoxamine 5'-phosphate oxidase (Gene Name=pdxH)

[Back to BioLiP]