Structure of PDB 8a5e Chain B Binding Site BS04

Receptor Information
>8a5e Chain B (length=447) Species: 931626 (Acetobacterium woodii DSM 1030) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDVINEVKASGLRGRGGGGFPTGLKWQFAHDAVSEDGIKYVACNADEGDP
GAFMDRSVLEGDPHAVIEAMAIAGYAVGASKGYVYVRAEYPIAVNRLQIA
IDQAKEYGILGENIFETDFSFDLEIRLGAGAFVCGEETALMNSIEGKRGE
PRPRPPFPANKGLFGKPTVLNNVETYANIPKIILNGAEWFASVGTEKSKG
TKVFALGGKINNTGLLEIPMGTTLREIIYEIGGGIPNGKAFKAAQTGGPS
GGCLPESLLDTEIDYDNLIAAGSMMGSGGLIVMDEDNCMVDVARFFLDFT
QDESCGKCPPCRIGTKRMLEILERICDGKGVEGDIERLEELAVGIKSSAL
CGLGQTAPNPVLSTIRFFRDEYEAHIRDKKCPAGVCKHLLDFKINADTCK
GCGICAKKCPADAISGEKKKPYNIDTSKCIKCGACIEACPFGSISKA
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 chain8a5e Chain B Residue 604 [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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PDB8a5e Molecular Basis of the Electron Bifurcation Mechanism in the [FeFe]-Hydrogenase Complex HydABC.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		G166 G168 N196 G287 E289 N323 N324 G504
Binding residue
(residue number reindexed from 1)		G14 G16 N44 G135 E137 N171 N172 G352
Annotation score1
Enzymatic activity
Enzyme Commision number 1.12.7.2: ferredoxin hydrogenase.
Gene Ontology
Molecular Function
GO:0008137 NADH dehydrogenase (ubiquinone) activity
GO:0008901 ferredoxin hydrogenase 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8a5e, PDBe:8a5e, PDBj:8a5e
PDBsum8a5e
PubMed36811855
UniProtH6LFG4

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