Structure of PDB 1lw4 Chain C Binding Site BS02

Receptor Information
>1lw4 Chain C (length=343) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIDLRSDTVTKPTEEMRKAMAQAEVGDDVYGEDPTINELERLAAETFGKE
AALFVPSGTMGNQVSIMAHTQRGDEVILEADSHIFWYEVGAMAVLSGVMP
HPVPGKNGAMDPDDVRKAIRPRNIHFPRTSLIAIENTHNRSGGRVVPLEN
IKEICTIAKEHGINVHIDGARIFNASIASGVPVKEYAGYADSVMFCLSKG
LCAPVGSVVVGDRDFIERARKARKMLGGGMRQAGVLAAAGIIALTKMVDR
LKEDHENARFLALKLKEIGYSVNPEDVKTNMVILRTDNLKVNAHGFIEAL
RNSGVLANAVSDTEIRLVTHKDVSRNDIEEALNIFEKLFRKFS
Ligand information
Ligand IDTLP
InChIInChI=1S/C12H19N2O8P/c1-6-11(16)9(4-14-10(7(2)15)12(17)18)8(3-13-6)5-22-23(19,20)21/h3,7,10,14-16H,4-5H2,1-2H3,(H,17,18)(H2,19,20,21)
InChIKeyIZWQBQLGLAKRMN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C(C)O)C(=O)O)O
ACDLabs 10.04O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)C(O)C
CACTVS 3.341CC(O)C(NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
FormulaC12 H19 N2 O8 P
Name3-HYDROXY-2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-BUTYRIC ACID;
N-PYRIDOXYL-THREONINE-5-MONOPHOSPHATE
ChEMBL
DrugBankDB03576
ZINC
PDB chain1lw4 Chain C Residue 1051 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1lw4 X-ray Structures of Threonine Aldolase Complexes: Structural Basis of Substrate Recognition
Resolution1.9 Å
Binding residue
(original residue number in PDB)		S6 S57 G58 T59 H83 E135 D168 A170 R171 X199 R316
Binding residue
(residue number reindexed from 1)		S6 S57 G58 T59 H83 E135 D168 A170 R171 X199 R316
Annotation score1
Enzymatic activity
Enzyme Commision number 4.1.2.5: L-threonine aldolase.
Gene Ontology
Molecular Function
GO:0008732 L-allo-threonine aldolase activity
GO:0016829 lyase activity
GO:0046872 metal ion binding
Biological Process
GO:0006520 amino acid metabolic process
GO:0006545 glycine biosynthetic process
GO:0006567 threonine catabolic process
Cellular Component
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:1lw4, PDBe:1lw4, PDBj:1lw4
PDBsum1lw4
PubMed12269813
UniProtQ9X266

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