Structure of PDB 3uxl Chain A Binding Site BS02

Receptor Information
>3uxl 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 IDCFI
InChIInChI=1S/C6H6N2O2/c9-7-8(10)6-4-2-1-3-5-6/h1-5,10H
InChIKeyDAHPIMYBWVSMKQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=NN(O)c1ccccc1
OpenEye OEToolkits 1.7.6c1ccc(cc1)N(N=O)O
CACTVS 3.370ON(N=O)c1ccccc1
FormulaC6 H6 N2 O2
Name1-hydroxy-2-oxo-1-phenylhydrazine
ChEMBLCHEMBL388471
DrugBank
ZINCZINC000012358639
PDB chain3uxl Chain A Residue 361 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3uxl Structure of mandelate racemase with bound intermediate analogues benzohydroxamate and cupferron.
Resolution2.201 Å
Binding residue
(original residue number in PDB)		K164 K166 D195 N197 E247 H297
Binding residue
(residue number reindexed from 1)		K162 K164 D193 N195 E245 H295
Annotation score1
Binding affinityMOAD: Ki=2.7uM
PDBbind-CN: -logKd/Ki=5.57,Ki=2.7uM
BindingDB: Ki=2670nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3uxl, PDBe:3uxl, PDBj:3uxl
PDBsum3uxl
PubMed22264153
UniProtP11444|MANR_PSEPU Mandelate racemase (Gene Name=mdlA)

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