Structure of PDB 7mqx Chain B Binding Site BS02

Receptor Information
>7mqx Chain B (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 IDZMD
InChIInChI=1S/C7H7BO3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,7,9-10H/t7-/m0/s1
InChIKeyGKXMUTRKNBAUGN-ZETCQYMHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OB1O[CH](O)c2ccccc12
CACTVS 3.385OB1O[C@H](O)c2ccccc12
OpenEye OEToolkits 2.0.7B1(c2ccccc2C(O1)O)O
OpenEye OEToolkits 2.0.7B1(c2ccccc2[C@H](O1)O)O
ACDLabs 12.01OB1OC(O)c2ccccc12
FormulaC7 H7 B O3
Name(3S)-2,1-benzoxaborole-1,3(3H)-diol
ChEMBL
DrugBank
ZINC
PDB chain7mqx Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7mqx Slow-Onset, Potent Inhibition of Mandelate Racemase by 2-Formylphenylboronic Acid. An Unexpected Adduct Clasps the Catalytic Machinery.
Resolution1.914 Å
Binding residue
(original residue number in PDB)		V22 K164 K166 D195 N197 E247 H297 E317
Binding residue
(residue number reindexed from 1)		V20 K162 K164 D193 N195 E245 H295 E315
Annotation score1
Enzymatic activity
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:7mqx, PDBe:7mqx, PDBj:7mqx
PDBsum7mqx
PubMed34339165
UniProtP11444|MANR_PSEPU Mandelate racemase (Gene Name=mdlA)

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