Structure of PDB 4xdr Chain A Binding Site BS01

Receptor Information
>4xdr Chain A (length=329) Species: 243276 (Treponema pallidum subsp. pallidum str. Nichols) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARVREYSRAELVIGTLCRVRVYSKRPAAEVHAALEEVFTLLQQQEMVLSA
NRDDSALAALNAQAGSAPVVVDRSLYALLERALFFAEKSGGAFNPALGAV
VKLWNIGFDRAAVPDPDALKEALTRCDFRQVHLRAGVSVGAPHTVQLAQA
GMQLDLGAIAKGFLADKIVQLLTAHALDSALVDLGGNIFALGLKYGQRLE
WNVGIRDPHGTGQKPALVVSVRDCSVVTSGAYERFFERDGVRYHHIIDPV
TGFPAHTDVDSVSIFAPRSTDAAALATACFVLGYEKSCALLREFPGVDAL
FIFPDKRVRASAGIVDRVRVLDARFVLER
Ligand information
Ligand IDADN
InChIInChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
InChIKeyOIRDTQYFTABQOQ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N
FormulaC10 H13 N5 O4
NameADENOSINE
ChEMBLCHEMBL477
DrugBankDB00640
ZINCZINC000002169830
PDB chain4xdr Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xdr Evidence for Posttranslational Protein Flavinylation in the Syphilis Spirochete Treponema pallidum: Structural and Biochemical Insights from the Catalytic Core of a Periplasmic Flavin-Trafficking Protein.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		F97 N98 L101 V105 D159 G161 A162 H256 I258
Binding residue
(residue number reindexed from 1)		F93 N94 L97 V101 D155 G157 A158 H245 I247
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.1.180: FAD:protein FMN transferase.
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0046872 metal ion binding
Biological Process
GO:0017013 protein flavinylation
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4xdr, PDBe:4xdr, PDBj:4xdr
PDBsum4xdr
PubMed25944861
UniProtO83774|APBE_TREPA FAD:protein FMN transferase (Gene Name=apbE)

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