Structure of PDB 1mdl Chain A Binding Site BS03

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 IDSMN
InChIInChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1
InChIKeyIWYDHOAUDWTVEP-ZETCQYMHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[CH](C(O)=O)c1ccccc1
CACTVS 3.341O[C@H](C(O)=O)c1ccccc1
ACDLabs 10.04O=C(O)C(O)c1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)[C@@H](C(=O)O)O
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(C(=O)O)O
FormulaC8 H8 O3
Name(S)-MANDELIC ACID
ChEMBLCHEMBL58910
DrugBankDB03357
ZINCZINC000000000036
PDB chain1mdl Chain A Residue 399 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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)		K164 R166 D195 E247 H297 E317
Binding residue
(residue number reindexed from 1)		K162 R164 D193 E245 H295 E315
Annotation score5
Binding affinityBindingDB: Ki=570000nM
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)

[Back to BioLiP]