Structure of PDB 5xf9 Chain E Binding Site BS01

Receptor Information
>5xf9 Chain E (length=567) Species: 297 (Hydrogenophilus thermoluteolus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTERQRTAPGLLAALHQARSPLDAQALAELSTAFSLPPGEIAATASFYHF
FQTPPARYQIHFVDHVVDHHAGVAALCNHLCAAFAIQPGQRTADARLFVG
WTACAGLSDQAPAALINGRPMPRLDAARIDALIEKIQAQIPMDQWPTEWF
AVTNAIHRHGPLLTWLDTTPAEAVFEHPTAHDPDAILQAVTDAGLRGRGG
AGFPTATKWRFCRENADPERFLICNADEGEPGTFKDRVLLTRYPEHLFAG
MILAARAIGADKAILYLRYEYQYLLPQLEAARERIASAERVTLEIALGAG
AYVCGEESALIESLEGKPGRPRVRPPYPVTQGYLGHPTVVNNVETLVAVA
AIVGNGAAWWRALGTPDSSGPKLFCVSGDVAQPGLYEFPYGVALGDVVTA
ARPLGTRYAVQVSGPSGTLLPATPEQLARPLAFEALPCNGTVMVFDVRRD
PVAIVHHFARFFAHESCGFCTPCRVGTQLIAKTFEKIAAGYATRFDLERL
APALEAMRLASNCGFGLSAGNPVRDLIAHFRQQLEAQLQPHDFIPAFSLD
AELAATRHLAQFEQPEV
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 chain5xf9 Chain E Residue 601 [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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PDB5xf9 Structural basis of the redox switches in the NAD(+)-reducing soluble [NiFe]-hydrogenase
Resolution2.58 Å
Binding residue
(original residue number in PDB)		G202 G204 K213 N230 D232 Y314 G317 E318 E319 V352 N353 N354 T357 G526 F527 E585
Binding residue
(residue number reindexed from 1)		G197 G199 K208 N225 D227 Y302 G305 E306 E307 V340 N341 N342 T345 G514 F515 E563
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008137 NADH dehydrogenase (ubiquinone) activity
GO:0010181 FMN binding
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:1902600 proton transmembrane transport

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5xf9, PDBe:5xf9, PDBj:5xf9
PDBsum5xf9
PubMed28860386
UniProtA0A077L6X8

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