Structure of PDB 7p8n Chain B Binding Site BS04

Receptor Information
>7p8n Chain B (length=613) Species: 243274 (Thermotoga maritima MSB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFKNAKEFVQYANKLKTLREKKLNGVSIYVCVGTGCTAKGALKVYSAFEE
ELKKRNLLKVTLNRTGCCGRCSSGPLVKIMPYRFFYSNVAPEDVPEIVDR
TVLKGEPIERLFLTDPLTGEKVPRIEDTTLFKNQDFYIMEAIGESECDSI
EDYIARSGYESLVKALTSMTPEEIIETVKASGLRGRGGGGFPTGLKWEFT
RKAQGDIKFVVCNGDEGDPGAFMNRTLLERDPHLVLEGMIIAGYAVGAQK
GYAYIRAEYPFAVKMFKKAIEDARKLGLLGENILGTGFSFDLEVKEGAGA
FVCGEETALLASIEGKRGMPRPKPPFPAQSGLWGKPTLINNVETYANIPR
ILRDGVENYRKRGTENSPGTKMFSVAGPLKATGIIEVEFGTTLRDIIYNI
CGGFVEGEEFKAVQIGGPSGACLSEDFIDMPLDYDTLKKADAMVGSGGIV
VITKKTCMVEVARFFLDFTKRESCGKCVPCREGTMQAYNILEKFTHGKAT
YEDLKTLEHLSKTIKTASLCGLGKTAPNPILSTLKLFREEYIAHIEGECP
SGMCTAFKKYVINPDICKGCGLCARSCPQNAITGERGKPYTIDQEKCVKC
GLCASKCPFKAIE
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 chain7p8n Chain B Residue 704 [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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PDB7p8n Structural insight on the mechanism of an electron-bifurcating [FeFe] hydrogenase.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		G196 R197 G198 N224 D226 E227 G228 F312 G315 E316 E317 N351 N352 G532 L533
Binding residue
(residue number reindexed from 1)		G185 R186 G187 N213 D215 E216 G217 F301 G304 E305 E306 N340 N341 G521 L522
Annotation score1
Enzymatic activity
Enzyme Commision number 1.12.1.4: hydrogenase (NAD(+), ferredoxin).
Gene Ontology
Molecular Function
GO:0008137 NADH dehydrogenase (ubiquinone) activity
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7p8n, PDBe:7p8n, PDBj:7p8n
PDBsum7p8n
PubMed36018003
UniProtO52682|HYDB_THEMA Bifurcating [FeFe] hydrogenase beta subunit (Gene Name=hydB)

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