Structure of PDB 4z9r Chain B Binding Site BS02

Receptor Information
>4z9r Chain B (length=501) Species: 211586 (Shewanella oneidensis MR-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PWQVISFDIESLGKKLKDLNQACYLINAELGIAQSAEVSAFAPALGTQSL
GDSNFRRVHGVKYAYYAGAMANGIASEELVIALGQAGILCSFGAAGLIPS
RVEAAIKRIQAALPNGPYAFNLIHSPSEQALERGSVELFLKHQVRTVEAS
AFLGLTPQIVYYRAAGLSRDASGEIVIGNKVIAKISRTEVATKFMEPAPV
KILQQLVNEGLISEDQMLMAQSVPMADDITAEADSGGHTDNRPLVTLLPT
ILALKDTIQAKYQYKTPIRVGAGGGIGTPDAALATFNMGAAYIVTGSINQ
ACVEAGASEHTRKLLATTEMADVTMAPAADMFEMGVKLQVVKRGTLFPMR
ANKLYEIYTRYDSIEAIAEERQKLEEQVFRASLDEIWAGTVAHFNERPIE
RALDNPKRKMALIFRWYLGLSSRWSNTGEVGREMDYQIWAGPALGAFNAW
AKGSYLDDYRERNAVDLAKHLMQGAAYQARINLLLSQGVSIPVSLQRWKP
L
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 chain4z9r Chain B Residue 602 [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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PDB4z9r Crystal structure of PfaD from Shewanella oneidensis in complex with NAD+ determined by in-situ diffraction.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		G107 A108 M109 A110 S189 K223 E271 S274 G313 G314 G335 S336 Q339 W482
Binding residue
(residue number reindexed from 1)		G68 A69 M70 A71 S150 K184 E232 S235 G274 G275 G296 S297 Q300 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
View graph for
Cellular Component
External links
PDB RCSB:4z9r, PDBe:4z9r, PDBj:4z9r
PDBsum4z9r
PubMed
UniProtQ8EGK4

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