Structure of PDB 4qly Chain A Binding Site BS01

Receptor Information
>4qly Chain A (length=210) Species: 1590 (Lactiplantibacillus plantarum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LVNNDLADVMFNRHSVRQFDPNVKIGRDELQKMIAEAATAPSACNLQSWH
FVVVDTPEAKAKFKQAVMKFNYPQVDSASAIVFIAGDTQSHYVYRDVWNK
VYEDGNITKERLDQILGTFLPLYENATPDFLKFDATIDCSVVGMQLLLVA
RAHGYDANAFSGIDFEKMIPTLGLDPKRYVPVMGIAIGKAAQEPLHTTRY
DAKTQTDFLA
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 chain4qly Chain A Residue 301 [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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PDB4qly Structure and reaction mechanism of a novel enone reductase.
Resolution2.005 Å
Binding residue
(original residue number in PDB)		R20 H21 S22 R24 F77 N78 N165 A166 F167 S168 G169 T204
Binding residue
(residue number reindexed from 1)		R13 H14 S15 R17 F70 N71 N158 A159 F160 S161 G162 T197
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) R24 P80 S168
Catalytic site (residue number reindexed from 1) R17 P73 S161
Enzyme Commision number 1.-.-.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:4qly, PDBe:4qly, PDBj:4qly
PDBsum4qly
PubMed25702712
UniProtU6C5W9

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