Structure of PDB 7p5h Chain B Binding Site BS02

Receptor Information
>7p5h Chain B (length=555) Species: 243274 (Thermotoga maritima MSB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFKNAKEFVQYANKLKTLREKKLNGVSIYVCVGTGCTAKGALKVYSAFEE
ELKKRNLKVTLNRTGCCGRCSSGPLVKIMPYRFFYSNVAPEDVPEIVDRT
VLKGEPIERLFLTDPLTGEKVPRIEDTTLFKNQDFYIMEAIGESECDSIE
DYIARSGYESLVKALTSMTPEEIIETVKASGLRGRGGGGFPTGLKWEFTR
KAQGDIKFVVCNGDEGDPGAFMNRTLLERDPHLVLEGMIIAGYAVGAQKG
YAYIRAEYPFAVKMFKKAIEDARKLGLLGENILGTGFSFDLEVKEGAGAF
VCGEETALLASIEGKRGMPRPKPPFPAQSGLWGKPTLINNVETYANIPRI
LRDGVENYRKRGTENSPGTKMFSVAGPLKATGIIEVEFGTTLRDIIYNIC
GGFVEGEEFKAVQIGGPSGACLSEDFIDMPLDYDTLKKADAMVGSGGIVV
ITKKTCMVEVARFFLDFTKRESCGKCVPCREGTMQAYNILEKFTHGKATY
EDLKTLEHLSKTIKTASLCGLGKTAPNPILSTLKLFREEYIAHIEGECPS
GMCTA
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 chain7p5h Chain B Residue 702 [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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PDB7p5h Structural insight on the mechanism of an electron-bifurcating [FeFe] hydrogenase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G196 G198 K207 N224 D226 G228 F312 G315 E317 N351 N352 G532 L533
Binding residue
(residue number reindexed from 1)		G184 G186 K195 N212 D214 G216 F300 G303 E305 N339 N340 G520 L521
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:7p5h, PDBe:7p5h, PDBj:7p5h
PDBsum7p5h
PubMed36018003
UniProtO52682|HYDB_THEMA Bifurcating [FeFe] hydrogenase beta subunit (Gene Name=hydB)

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