Structure of PDB 3l68 Chain A Binding Site BS03

Receptor Information
>3l68 Chain A (length=358) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALFEPYTLKDVTLRNRIAIPPMSQYMAEDGMINDWHHVHLAGLARGGAGL
LVVEATAVAPEGRITPGCAGIWSDAHAQAFVPVVQAIKAAGSVPGIQIAH
AGRKASANRPWEGDDHIAADDTRGWETIAPSAIAFGAHLPKVPREMTLDD
IARVKQDFVDAARRARDAGFEWIELHFAHGYLGQSFFSEHSNKRTDAYGG
SFDNRSRFLLETLAAVREVWPENLPLTARFGVLEYDGRDEQTLEESIELA
RRFKAGGLDLLSVSVGFTIPDTNIPWGPAFMGPIAERVRREAKLPVTSAW
GFGTPQLAEAALQANQLDLVSVGRAHLADPHWAYFAAKELGVEKASWTLP
APYAHWLE
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 chain3l68 Chain A Residue 1401 [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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PDB3l68 Cysteine as a modulator residue in the active site of xenobiotic reductase A: a structural, thermodynamic and kinetic study
Resolution1.75 Å
Binding residue
(original residue number in PDB)		P22 P23 M24 S25 A57 Q99 H178 H181 R231 A301 W302 G325 R326
Binding residue
(residue number reindexed from 1)		P20 P21 M22 S23 A55 Q97 H176 H179 R229 A299 W300 G323 R324
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S25 H178 H181 Y183 R231 R240
Catalytic site (residue number reindexed from 1) S23 H176 H179 Y181 R229 R238
Enzyme Commision number 1.6.99.1: NADPH dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003959 NADPH dehydrogenase activity
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0050661 NADP binding

View graph for
Molecular Function
External links
PDB RCSB:3l68, PDBe:3l68, PDBj:3l68
PDBsum3l68
PubMed20206186
UniProtQ3ZDM6

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