Structure of PDB 1mdl Chain A Binding Site BS02

Receptor Information
>1mdl Chain A (length=357) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVLITGLRTRAVNVPLAYPVHTAVGTVGTAPLVLIDLATSAGVVGHSYLF
AYTPVALKSLKQLLDDMAAMIVNEPLAPVSLEAMLAKRFCLAGYTGLIRM
AAAGIDMAAWDALGKVHETPLVKLLGANARPVQAYDSHSLDGVKLATERA
VTAAELGFRAVKTRIGYPALDQDLAVVRSIRQAVGDDFGIMVDYNQSLDV
PAAIKRSQALQQEGVTWIEEPTLQHDYEGHQRIQSKLNVPVQMGENWLGP
EEMFKALSIGACRLAMPDAMKIGGVTGWIRASALAQQFGIPMSSHLFQEI
SAHLLAATPTAHWLERLDLAGSVIEPTLTFEGGNAVIPDLPGVGIIWREK
EIGKYLV
Ligand information
Ligand IDRMN
InChIInChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1
InChIKeyIWYDHOAUDWTVEP-SSDOTTSWSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[CH](C(O)=O)c1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)[C@H](C(=O)O)O
CACTVS 3.341O[C@@H](C(O)=O)c1ccccc1
ACDLabs 10.04O=C(O)C(O)c1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(C(=O)O)O
FormulaC8 H8 O3
Name(R)-MANDELIC ACID
ChEMBLCHEMBL292411
DrugBankDB02280
ZINCZINC000000164392
PDB chain1mdl Chain A Residue 398 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1mdl Mechanism of the reaction catalyzed by mandelate racemase: structure and mechanistic properties of the K166R mutant.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		V22 F52 R166
Binding residue
(residue number reindexed from 1)		V20 F50 R164
Annotation score5
Binding affinityPDBbind-CN: -logKd/Ki=3.09,Ki=810uM
BindingDB: Ki=810000nM
Enzymatic activity
Catalytic site (original residue number in PDB) V22 S139 K164 R166 D195 N197 E221 G246 E247 D270 M294 H297 L298 F299 A313 E317
Catalytic site (residue number reindexed from 1) V20 S137 K162 R164 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:1mdl, PDBe:1mdl, PDBj:1mdl
PDBsum1mdl
PubMed7893690
UniProtP11444|MANR_PSEPU Mandelate racemase (Gene Name=mdlA)

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