Structure of PDB 4laf Chain A Binding Site BS01

Receptor Information
>4laf Chain A (length=207) Species: 165468 (Pseudomonas sp. WBC-3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPTKIQIVFYSSYGHIYKMAEAIAAGAREVGDVEVTLLQVPELMPEEVQV
KSGIKGYRAAFGSIPYATPEVLAEADAIIFGTPTRFGNMCSQMRNFLDQT
GGLWMSGGLIGKVGSVFTSTASQHGGQETTITSFHTTLLHHGMVIVGVPY
SEPGLTNMTEISGGTPYGASTLAGADGSRQPSENELQIARFQGKHVATIA
KRLANNK
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 chain4laf Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4laf Crystal structure of PnpB complex with FMN
Resolution1.761 Å
Binding residue
(original residue number in PDB)		S11 S12 Y13 H15 I16 P83 T84 R85 F86 S119 A121 S122 G125
Binding residue
(residue number reindexed from 1)		S11 S12 Y13 H15 I16 P83 T84 R85 F86 S119 A121 S122 G125
Annotation score1
Enzymatic activity
Enzyme Commision number 1.6.5.6: p-benzoquinone reductase (NADPH).
Gene Ontology
Molecular Function
GO:0003955 NAD(P)H dehydrogenase (quinone) activity
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0016655 oxidoreductase activity, acting on NAD(P)H, quinone or similar compound as acceptor
GO:0018541 p-benzoquinone reductase (NADPH) activity
GO:0050660 flavin adenine dinucleotide binding
GO:0050661 NADP binding
GO:0051287 NAD binding
Biological Process
GO:0006091 generation of precursor metabolites and energy
GO:0046196 4-nitrophenol catabolic process
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4laf, PDBe:4laf, PDBj:4laf
PDBsum4laf
PubMed
UniProtC1I202|PNPB_PSEWB p-benzoquinone reductase (Gene Name=pnpB)

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