Structure of PDB 3nm1 Chain B Binding Site BS01

Receptor Information
>3nm1 Chain B (length=507) Species: 5478 (Nakaseomyces glabratus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFSKEQFDYSLYLVTDSGMIPEGKTLYGQVEAGLQNGVTLVQIREKDADT
KFFIEEALQIKELCHAHNVPLIINDRIDVAMAIGADGIHVGQDDMPIPMI
RKLVGMVIGWSVGFPEEVDELSKMGPVDYIGVGTLFPTLTKKNPKKAPMG
TAGAIRVLDALERNNAHWCRTVGIGGLHPDNIERVLYQCVSSNGKRSLDG
ICVVSDIIASLDAAKSTKILRGLIDKTDYKFVNIGLSSLTTTDEIQSIIS
NTLKARPLVQHITNKVHQNFGANVTLALGSSPIMSEIQSEVNDLAAIPHA
TLLLNTGSVAPPEMLKAAIRAYNDVKRPIVFDPVGYSATETRLLLNNLLL
TFGQFSCIKGNSSEILGLAELSNELLIQATKIVAFKYKTVAVCTGEFDFI
ADGTIEGKYSLSTNGTSVEDIPCVAVEAGPIGCSLGSTIACMIGGQPSEG
NLFHAVVAGVMLYKAAGKIASEKCNGSGSFQVELIDALYRLTRENTPVTW
APKLTHT
Ligand information
Ligand ID3NM
InChIInChI=1S/C7H10NO6PS/c1-4-5(2-3-14-15(11,12)13)16-6(8-4)7(9)10/h2-3H2,1H3,(H,9,10)(H2,11,12,13)
InChIKeyXWECMAHAKFWYNV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=P(O)(O)OCCc1sc(nc1C)C(=O)O
OpenEye OEToolkits 1.7.0Cc1c(sc(n1)C(=O)O)CCOP(=O)(O)O
CACTVS 3.370Cc1nc(sc1CCO[P](O)(O)=O)C(O)=O
FormulaC7 H10 N O6 P S
Name4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazole-2-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000058631835
PDB chain3nm1 Chain B Residue 541 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3nm1 Domain Organization in Candida glabrata THI6, a Bifunctional Enzyme Required for Thiamin Biosynthesis in Eukaryotes .
Resolution3.211 Å
Binding residue
(original residue number in PDB)		R45 T139 T143 T145 I179 G181 V209 S210
Binding residue
(residue number reindexed from 1)		R44 T134 T138 T140 I174 G176 V204 S205
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R45 S114 K146
Catalytic site (residue number reindexed from 1) R44 S111 K141
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:3nm1, PDBe:3nm1, PDBj:3nm1
PDBsum3nm1
PubMed20968298
UniProtQ6FV03

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