Structure of PDB 1uin Chain A Binding Site BS01

Receptor Information
>1uin Chain A (length=350) Species: 274 (Thermus thermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPPLIERYRNLLPVSEKTPVISLLEGSTPLIPLKGPEEARKKGIRLYAKY
EGLNPTGSFKDRGMTLAVSKAVEGGAQAVACASTGNTAASAAAYAARAGI
LAIVVLPAGYVALGKVAQSLVHGARIVQVEGNFDDALRLTQKLTEAFPVA
LVNSVNPHRLEGQKTLAFEVVDELGDAPHYHALPVGNAGNITAHWMGYKA
YHALGKAKRLPRMLGFQAAGAAPLVLGRPVERPETLATAIRIGNPASWQG
AVRAKEESGGVIEAVTDEEILFAYRYLAREEGIFCEPASAAAMAGVFKLL
REGRLEPESTVVLTLTGHGLKDPATAERVAELPPPVPARLEAVAAAAGLL
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 chain1uin Chain A Residue 513 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1uin Crystal Structures of Threonine Synthase from Thermus thermophilus HB8: Conformational change, substrate recognition, and mechanism.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		F60 K61 N87 V186 G187 N188 A189 G190 N191 A240 E287 T317 G318
Binding residue
(residue number reindexed from 1)		F59 K60 N86 V185 G186 N187 A188 G189 N190 A239 E286 T316 G317
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K61 T85 P212 G216 Q218 A240 T317
Catalytic site (residue number reindexed from 1) K60 T84 P211 G215 Q217 A239 T316
Enzyme Commision number 4.2.3.1: threonine synthase.
Gene Ontology
Molecular Function
GO:0004795 threonine synthase activity
GO:0016829 lyase activity
GO:0030170 pyridoxal phosphate binding
Biological Process
GO:0006520 amino acid metabolic process
GO:0009088 threonine biosynthetic process
GO:0019344 cysteine biosynthetic process
GO:1901605 alpha-amino acid metabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1uin, PDBe:1uin, PDBj:1uin
PDBsum1uin
PubMed12952961
UniProtP83823

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