Structure of PDB 8get Chain A Binding Site BS02

Receptor Information
>8get Chain A (length=639) Species: 301301 (Roseburia hominis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MREVINFNTKWAFTKEATEVPKEMPEKWYWVTLPHSWNEIDGQDGGNDYY
RGTCYYAKQLKKSELPEADCYYLELRGANASADVYVNGKAVAHHDGGYST
WRVDITKELTEEENLIVIAVENGVNDRVYPQNADFTFYGGLYRDVNIIAV
NKSHFDLDYYGGPGIKVTPEIKGADASVEVEVFLTNAADQKLVYTVKDAE
GKEVAKTETAETKAVLSIPAVHLWNGKKDPYLYTAEVALVSGEEAVDAVS
TRFGCRTFEIDPERGFILNGEEYPLRGVSRHQDRWGIGNALLPEHHREDI
DLICELGATTIRLAHYQHDQYFYDLCDERGLVIWAEIPYISSHMPNGREN
TISQMKELVVQNYNHPSIVVWGLSNEITMSSDEDLLENHRILNDMVHEMD
HTRLTTIAVVSMCDIHDPYIQIPDVISYNHYFGWYGGDVSMNGPWMDNFH
KEFPNIPLGMSEYGCEALNWHTSDPKQGDYTEEYQAYYHEEMIKQLFTRK
YIWATHVWNMFDFGADARNEGGENGQNHKGLVTFDRKYKKDSFYAYKAWL
SDEPFVHLCGKRYVDRVEDTTKVTVYSNLPEVELFVNGKSAGKLQAEDHF
FHFEVPNVGESTLVAVAGEYKDESHIRKVDTFNEEYSLK
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 chain8get Chain A Residue 803 [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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PDB8get Diverse Human Therapeutics Impact Hormone and Neurotransmitter Homeostasis by Inhibiting Gut Microbial Enzymes
Resolution2.9 Å
Binding residue
(original residue number in PDB)		D155 Y158 K165 F182 K358 V362 Y365
Binding residue
(residue number reindexed from 1)		D156 Y159 K166 F183 K356 V360 Y363
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0004565 beta-galactosidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0005975 carbohydrate metabolic process

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8get, PDBe:8get, PDBj:8get
PDBsum8get
PubMed38754417
UniProtA0A395V8I7

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