Structure of PDB 4ifz Chain A Binding Site BS01

Receptor Information
>4ifz Chain A (length=330) 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
GMQLDLGAIAKGFLADKIVQLLTAHALDSALVDLGGNIFALGLKYGAQRL
EWNVGIRDPHGTGQKPALVVSVRDCSVVTSGAYERFFERDGVRYHHIIDP
VTGFPAHTDVDSVSIFAPRSTDADALATACFVLGYEKSCALLREFPGVDA
LFIFPDKRVRASAGIVDRVRVLDARFVLER
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain4ifz Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ifz The TP0796 Lipoprotein of Treponema pallidum Is a Bimetal-dependent FAD Pyrophosphatase with a Potential Role in Flavin Homeostasis.
Resolution1.9012 Å
Binding residue
(original residue number in PDB)		F97 N98 L101 D159 G161 A162 S240 H256 I258 T288
Binding residue
(residue number reindexed from 1)		F93 N94 L97 D155 G157 A158 S230 H246 I248 T278
Annotation score5
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:4ifz, PDBe:4ifz, PDBj:4ifz
PDBsum4ifz
PubMed23447540
UniProtO83774|APBE_TREPA FAD:protein FMN transferase (Gene Name=apbE)

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