Structure of PDB 4ig1 Chain A Binding Site BS01

Receptor Information
>4ig1 Chain A (length=328) 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]
VREYSRAELVIGTLCRVRVYSKRPAAEVHAALEEVFTLLQQQEMVLSANR
DDSALAALNAQAGSAPVVVDRSLYALLERALFFAEKSGGAFNPALGAVVK
LWNIGFDRAAVPDPDALKEALTRCDFRQVHLRAGVSVGAPHTVQLAQAGM
QLDLGAIAKGFLADKIVQLLTAHALDSALVDLGGNIFALGLKYGAQRLEW
NVGIRDPHGTGQKPALVVSVRDCSVVTSGAYERFFERDGVRYHHIIDPVT
GFPAHTDVDSVSIFAPRSTDADALATACFVLGYEKSCALLREFPGVDALF
IFPDKRVRASAGIVDRVRVLDARFVLER
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 chain4ig1 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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PDB4ig1 The TP0796 Lipoprotein of Treponema pallidum Is a Bimetal-dependent FAD Pyrophosphatase with a Potential Role in Flavin Homeostasis.
Resolution1.4318 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)		F91 N92 L95 D153 G155 A156 S228 H244 I246 T276
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:4ig1, PDBe:4ig1, PDBj:4ig1
PDBsum4ig1
PubMed23447540
UniProtO83774|APBE_TREPA FAD:protein FMN transferase (Gene Name=apbE)

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