Structure of PDB 4ifw Chain A Binding Site BS01

Receptor Information
>4ifw Chain A (length=327) 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]
RVREYSRAELVIGTLCRVRVYSKRPAAEVHAALEEVFTLLQQQEMVLSAN
RDDSALAALNAQAGSAPVVVDRSLYALLERALFFAEKSGGAFNPALGAVV
KLWNIGFDAVPDPDALKEALTRCDFRQVHLRAGVSVGAPHTVQLAQAGMQ
LDLGAIAKGFLADKIVQLLTAHALDSALVDLGGNIFALGLKYGAQRLEWN
VGIRDPHGTGQKPALVVSVRDCSVVTSGAYERFFERDGVRYHHIIDPVTG
FPAHTDVDSVSIFAPRSTDADALATACFVLGYEKSCALLREFPGVDALFI
FPDKRVRASAGIVDRVRVLDARFVLER
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain4ifw 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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PDB4ifw The TP0796 Lipoprotein of Treponema pallidum Is a Bimetal-dependent FAD Pyrophosphatase with a Potential Role in Flavin Homeostasis.
Resolution2.3001 Å
Binding residue
(original residue number in PDB)		F97 N98 L101 D159 A162 K165 E244 H256 I258 T288
Binding residue
(residue number reindexed from 1)		F92 N93 L96 D152 A155 K158 E231 H243 I245 T275
Annotation score4
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:4ifw, PDBe:4ifw, PDBj:4ifw
PDBsum4ifw
PubMed23447540
UniProtO83774|APBE_TREPA FAD:protein FMN transferase (Gene Name=apbE)

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