Structure of PDB 4hcy Chain B Binding Site BS01

Receptor Information
>4hcy Chain B (length=352) Species: 5762 (Naegleria gruberi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKTLTVGLFPYLPSWNENGNEVKLINLIKDVLPTQVSGYNIEYTEFDCYS
DASLQSLPDVFSTDSIFLPYLVSLGGVKSLDESLVRGVTGDLHSFVSSSA
SVNGSVYGFPQYLCSNFLLSSPNATQQASSLLELAQKVGYEQIVYPDVAS
SSSFTVFGLYQQLLQSSSSAAVDIKASDLPQSGDQVNKDITQKYRTILDS
TVVASQREYINSVKQGKPISNYYVGYSESMCEIKDIIRDQQYNVQLIGTS
DKPYVYTDVLALNSNLCDEKQKVAVEVIKNLLTNTLVLDLLGLGLTLPAN
KNGIAHLAKSSNFYAQLSQQFDAKESEVRVLRCVDFANKEVKNCAGVLRP
FL
Ligand information
Ligand ID0YN
InChIInChI=1S/C13H17N3OS/c1-8-11(7-18-12(8)3-4-17)5-10-6-15-9(2)16-13(10)14/h6-7,17H,3-5H2,1-2H3,(H2,14,15,16)
InChIKeyHLBXMICRXICHJQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1ncc(Cc2csc(CCO)c2C)c(N)n1
OpenEye OEToolkits 1.7.6Cc1c(csc1CCO)Cc2cnc(nc2N)C
ACDLabs 12.01n1c(c(cnc1C)Cc2c(c(sc2)CCO)C)N
FormulaC13 H17 N3 O S
Name2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-methylthiophen-2-yl}ethanol
ChEMBLCHEMBL401772
DrugBank
ZINCZINC000029128992
PDB chain4hcy Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4hcy Structure of a eukaryotic thiaminase I.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		F13 Y53 D68 C118 F158 E232 Y260 D262
Binding residue
(residue number reindexed from 1)		F9 Y49 D64 C114 F154 E228 Y256 D258
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C118 E232 D262
Catalytic site (residue number reindexed from 1) C114 E228 D258
Enzyme Commision number 2.2.1.1: transketolase.
External links