Structure of PDB 4xdt Chain A Binding Site BS01

Receptor Information
>4xdt 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
YRDDSALAALNAQAGSAPVVVDRSLYALLERALFFAEKSGGAFNPALGAV
VKLWNIGFDRAAVPDPDALKEALTRCDFRQVHLRAGVSVGAPHTVQLAQA
GMQLDLGAIAKGFLADKIVQLLTAHALDSALVDLGGNIFALGLKYGAQRL
EWNVGIRDPHGTGQKPALVVSVRDCSVVTSGAYERFFERDGVRYHHIIDP
VTGFPAHTDVDSVSIFAPRSTDADALATACFVLGYEKSCALLREFPGVDA
LFIFPDKRVRASAGIVDRVRVLDARFVLER
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain4xdt Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xdt 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.
Resolution1.452 Å
Binding residue
(original residue number in PDB)		I17 G18 Y55 F97 N98 L101 D159 G161 A162 K165 E244 H256 I258 T288
Binding residue
(residue number reindexed from 1)		I13 G14 Y51 F93 N94 L97 D155 G157 A158 K161 E234 H246 I248 T278
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:4xdt, PDBe:4xdt, PDBj:4xdt
PDBsum4xdt
PubMed25944861
UniProtO83774|APBE_TREPA FAD:protein FMN transferase (Gene Name=apbE)

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