Structure of PDB 4h6d Chain A Binding Site BS01

Receptor Information
>4h6d Chain A (length=314) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKITFLLNWQPTPYHIPIFLAQTKGYFKEQGLDMAILEPTNPSDVTELIG
SGKVDMGLKAMIHTLAAKARGFPVTSVASLLDEPFTGVLYLKGSGITKSF
QSLKGKKIGYVGEFGKIQIDELTKHYGMKPEDYTAVRCGMNVAKYIIEGK
IDAGIGIECMQQVELEEYLAKQGRPASDAKMLCCCFCTVLYICNDEFLKK
NPEKVRKFLKAIKKATDYVLADPVKAWKEYIDFKPQLNNDLSYKQYQRCY
AYFSSSLYNVHRDWKKVTGYGKRLAILPPDYVSNYTNEYLSWPEPEDPLE
ATRLMAGTFKRLAL
Ligand information
Ligand IDPLP
InChIInChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
InChIKeyNGVDGCNFYWLIFO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(C=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
ACDLabs 10.04O=P(O)(O)OCc1cnc(c(O)c1C=O)C
FormulaC8 H10 N O6 P
NamePYRIDOXAL-5'-PHOSPHATE;
VITAMIN B6 Phosphate
ChEMBLCHEMBL82202
DrugBankDB00114
ZINCZINC000001532514
PDB chain4h6d Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4h6d The Last Piece in the Vitamin B1 Biosynthesis Puzzle: STRUCTURAL AND FUNCTIONAL INSIGHT INTO YEAST 4-AMINO-5-HYDROXYMETHYL-2-METHYLPYRIMIDINE PHOSPHATE (HMP-P) SYNTHASE.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		N11 W12 K62 H66 V114 G115 E116 F117 G118
Binding residue
(residue number reindexed from 1)		N8 W9 K59 H63 V111 G112 E113 F114 G115
Annotation score2
Enzymatic activity
Enzyme Commision number 2.-.-.-
Gene Ontology
Molecular Function
GO:0003674 molecular_function
GO:0005506 iron ion binding
GO:0005515 protein binding
GO:0016740 transferase activity
GO:0046872 metal ion binding
GO:0106344 4-amino-5-hydroxymethyl-2-methylpyrimidine phosphate synthase activity from histidine and PLP
Biological Process
GO:0009228 thiamine biosynthetic process
GO:0009229 thiamine diphosphate biosynthetic process
Cellular Component
GO:0005575 cellular_component

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4h6d, PDBe:4h6d, PDBj:4h6d
PDBsum4h6d
PubMed23048037
UniProtP43534|THI5_YEAST 4-amino-5-hydroxymethyl-2-methylpyrimidine phosphate synthase THI5 (Gene Name=THI5)

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