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Structure of PDB 4x2p Chain A Binding Site BS01

Receptor Information
>4x2p Chain A (length=357) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVLITGLRTRAVNVPLAYPVHTAVGTVGTAPLVLIDLATSAGVVGHSYLF
AYTPVALKSLKQLLDDMAAMIVNEPLAPVSLEAMLAKRFCLAGYTGLIRM
AAAGIDMAAWDALGKVHETPLVKLLGANARPVQAYDSHSLDGVKLATERA
VTAAELGFRAVKTKIGYPALDQDLAVVRSIRQAVGDDFGIMVDYNQSLDV
PAAIKRSQALQQEGVTWIEEPTLQHDYEGHQRIQSKLNVPVQMGENWLGP
EEMFKALSIGACRLAMPDAMKIGGVTGWIRASALAQQFGIPMSSHLFQEI
SAHLLAATPTAHWLERLDLAGSVIEPTLTFEGGNAVIPDLPGVGIIWREK
EIGKYLV
Ligand information
Ligand ID3PY
InChIInChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)
InChIKeyHHDDCCUIIUWNGJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(=O)CO
CACTVS 3.341OCC(=O)C(O)=O
OpenEye OEToolkits 1.5.0C(C(=O)C(=O)O)O
FormulaC3 H4 O4
Name3-HYDROXYPYRUVIC ACID
ChEMBLCHEMBL1230192
DrugBankDB02951
ZINCZINC000001532558
PDB chain4x2p Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4x2p Inactivation of Mandelate Racemase by 3-Hydroxypyruvate Reveals a Potential Mechanistic Link between Enzyme Superfamilies.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		K164 K166 D195 H297 E317
Binding residue
(residue number reindexed from 1)		K162 K164 D193 H295 E315
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) V22 S139 K164 K166 D195 N197 E221 G246 E247 D270 M294 H297 L298 F299 A313 E317
Catalytic site (residue number reindexed from 1) V20 S137 K162 K164 D193 N195 E219 G244 E245 D268 M292 H295 L296 F297 A311 E315
Enzyme Commision number 5.1.2.2: mandelate racemase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0016836 hydro-lyase activity
GO:0016853 isomerase activity
GO:0018838 mandelate racemase activity
GO:0046872 metal ion binding
Biological Process
GO:0009063 amino acid catabolic process
GO:0016052 carbohydrate catabolic process
GO:0018924 mandelate metabolic process
GO:0019596 mandelate catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4x2p, PDBe:4x2p, PDBj:4x2p
PDBsum4x2p
PubMed25844917
UniProtP11444|MANR_PSEPU Mandelate racemase (Gene Name=mdlA)

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