Structure of PDB 3uwu Chain A Binding Site BS01

Receptor Information
>3uwu Chain A (length=253) Species: 282458 (Staphylococcus aureus subsp. aureus MRSA252) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRTPIIAGNWKMNKTVQEAKDFVNALPTLPDSKEVESVICAPAIQLDALT
TAVKEGKAQGLEIGAQNTYFEDNGAFTGETSPVALADLGVKYVVIGHSER
RELFHETDEEINKKAHAIFKHGMTPIICVGETDEERESGKANDVVGEQVK
KAVAGLSEDQLKSVVIAYEPIWAIGTGKSSTSEDANEMCAFVRQTIADLS
SKEVSEATRIQYGGSVKPNNIKEYMAQTDIDGALVGGASLKVEDFVQLLE
GAK
Ligand information
Ligand IDG3P
InChIInChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1
InChIKeyAWUCVROLDVIAJX-GSVOUGTGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C(C(COP(=O)(O)O)O)O
CACTVS 3.385OC[C@@H](O)CO[P](O)(O)=O
ACDLabs 12.01O=P(OCC(O)CO)(O)O
OpenEye OEToolkits 1.7.6C([C@H](COP(=O)(O)O)O)O
CACTVS 3.385OC[CH](O)CO[P](O)(O)=O
FormulaC3 H9 O6 P
NameSN-GLYCEROL-3-PHOSPHATE
ChEMBLCHEMBL1232920
DrugBankDB02515
ZINCZINC000003830896
PDB chain3uwu Chain A Residue 254 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3uwu Crystal structures of triosephosphate isomerase from methicillin resistant Staphylococcus aureus MRSA252 provide structural insights into novel modes of ligand binding and unique conformations of catalytic loop
Resolution2.15 Å
Binding residue
(original residue number in PDB)		N9 K11 H97 E169 I174 G175 S215 L234 G236 G237
Binding residue
(residue number reindexed from 1)		N9 K11 H97 E169 I174 G175 S215 L234 G236 G237
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) N9 K11 H97 E99 E169 G175 S215
Catalytic site (residue number reindexed from 1) N9 K11 H97 E99 E169 G175 S215
Enzyme Commision number 5.3.1.1: triose-phosphate isomerase.
Gene Ontology
Molecular Function
GO:0004807 triose-phosphate isomerase activity
GO:0016853 isomerase activity
Biological Process
GO:0006094 gluconeogenesis
GO:0006096 glycolytic process
GO:0019563 glycerol catabolic process
GO:0046166 glyceraldehyde-3-phosphate 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:3uwu, PDBe:3uwu, PDBj:3uwu
PDBsum3uwu
PubMed22813930
UniProtQ6GIL6|TPIS_STAAR Triosephosphate isomerase (Gene Name=tpiA)

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