Structure of PDB 3nl6 Chain B Binding Site BS02

Receptor Information
>3nl6 Chain B (length=514) Species: 5478 (Nakaseomyces glabratus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFSKEQFDYSLYLVTDSGMIPEGKTLYGQVEAGLQNGVTLVQIREKDADT
KFFIEEALQIKELCHAHNVPLIINDRIDVAMAIGADGIHVGQDDMPIPMI
RKLVGPDMVIGWSVGFPEEVDELSKMGPDVDYIGVGTLPTLTKKAPMGTA
GAIRVLDALERNNAHWCRTVGIGGLHPDNIERVLYQCVSSNGKRSLDGIC
VVSDIIASLDAAKSTKILRGLIDKTDYKFVNIGLSTKNSLTTTDEIQSII
SNTLKARPLVQHITNKVHQNFGANVTLALGSSPIMSEIQSEVNDLAAIPH
ATLLLNTGSVAPPEMLKAAIRAYNDVKRPIVFDPSATETRLLLNNKLLTF
GQFSCIKGNSSEILGLAELSNELLIQATKIVAFKYKTVAVCTGEFDFIAD
GTIEGKYSLKGTNTSVEDIPCVAVEAGPIEIMGDITASGCSLGSTIACMI
GGQPSEGNLFHAVVAGVMLYKAAGKIASEKCNGSGSFQVELIDALYRLTR
ENTPVTWAPKLTHT
Ligand information
Ligand IDACP
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKeyUFZTZBNSLXELAL-IOSLPCCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(CP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC11 H18 N5 O12 P3
NamePHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
ChEMBLCHEMBL133463
DrugBankDB03909
ZINCZINC000008295124
PDB chain3nl6 Chain B Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3nl6 Domain Organization in Candida glabrata THI6, a Bifunctional Enzyme Required for Thiamin Biosynthesis in Eukaryotes .
Resolution2.612 Å
Binding residue
(original residue number in PDB)		N369 T416 G417 E418 D420 I455 G465 L468 K497
Binding residue
(residue number reindexed from 1)		N359 T392 G393 E394 D396 I429 G439 L442 K471
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) R45 S114
Catalytic site (residue number reindexed from 1) R44 S113
Enzyme Commision number 2.5.1.3: thiamine phosphate synthase.
2.7.1.50: hydroxyethylthiazole kinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004417 hydroxyethylthiazole kinase activity
GO:0004789 thiamine-phosphate diphosphorylase activity
GO:0005524 ATP binding
GO:0016740 transferase activity
GO:0046872 metal ion binding
Biological Process
GO:0009228 thiamine biosynthetic process
GO:0009229 thiamine diphosphate biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3nl6, PDBe:3nl6, PDBj:3nl6
PDBsum3nl6
PubMed20968298
UniProtQ6FV03

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