Structure of PDB 4yx6 Chain B Binding Site BS01

Receptor Information
>4yx6 Chain B (length=502) Species: 70863 (Shewanella oneidensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WPWQVDISFDIESLGKKLKDLNQACYLINHAEKGLGIAQSAEVLHPVSAF
APALGTQSLGDSNFRRVHGVKYAYYAGAMANGIASEELVIALGQAGILCS
FGAAGLIPSRVEAAIKRIQAALPNGPYAFNLIHSPSEQALERGSVELFLK
HQVRTVEASAFLGLTPQIVYYRAAGLSRDASGEIVIGNKVIAKISRTEVA
TKFMEPAPVKILQQLVNEGLISEDQMLMAQSVPMADDITAEADSGGHTDN
RPLVTLLPTILALKDTIQAKYQYKTPIRVGAGGGIGTPDAALATFNMGAA
YIVTGSINQACVEAGASEHTRKLLATTEMADVTMAPAADMFEMGVKLQVV
KRGTLFPMRANKLYEIYTRYDSIEAIPAEERQKLEEQVFRASLDEIWAGT
VAHFNPKRKMALIFRWYLGLSSRWSNTGEVGREMDYQIWAGPALGAFNAW
AKGSYLDDYRERNAVDLAKHLMQGAAYQARINLLLSQGVSIPVSLQRWKP
LQ
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 chain4yx6 Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4yx6 Architectural hierarchy of trans-acting enoyl reductases from polyunsaturated fatty acid and trans-AT polyketide synthases
Resolution1.86 Å
Binding residue
(original residue number in PDB)		G107 A108 M109 A110 N160 S189 K223 E271 S274 G313 G314 G335 S336 Q339 W482
Binding residue
(residue number reindexed from 1)		G77 A78 M79 A80 N130 S159 K193 E241 S244 G283 G284 G305 S306 Q309 W439
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003674 molecular_function
GO:0018580 nitronate monooxygenase activity
GO:0046872 metal ion binding
Biological Process
GO:0008150 biological_process
Cellular Component
GO:0005575 cellular_component

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4yx6, PDBe:4yx6, PDBj:4yx6
PDBsum4yx6
PubMed
UniProtQ8EGK4

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