Structure of PDB 4hnc Chain B Binding Site BS02

Receptor Information
>4hnc Chain B (length=351) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVLITGLRTRAVNVPLAYPVHGTAPLVLIDLATSAGVVGHSYLFAYTPVA
LKSLKQLLDDMAAMIVNEPLAPVSLEAMLAKRFSLAGYTGLIRMAAAGID
MAAWDALGKVHETPLVKLLGANARPVQAYDSHSLDGVKLATERAVTAAEL
GFRAVKTCIGYPALDQDLAVVRSIRQAVGDDFGIMVDYNQSLDVPAAIKR
SQALQQEGVTWIEEPTLQHDYEGHQRIQSKLNVPVQMGENWLGPEEMFKA
LSIGASRLAMPDAMKIGGVTGWIRASALAQQFGIPMSSHLFQEISAHLLA
ATPTAHWLERLDLAGSVIEPTLTFEGGNAVIPDLPGVGIIWREKEIGKYL
V
Ligand information
Ligand ID0UT
InChIInChI=1S/C14H12O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,17H,(H,15,16)
InChIKeyUKXSKSHDVLQNKG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(c2ccccc2)(C(=O)O)O
CACTVS 3.370OC(=O)C(O)(c1ccccc1)c2ccccc2
ACDLabs 12.01O=C(O)C(O)(c1ccccc1)c2ccccc2
FormulaC14 H12 O3
Namehydroxy(diphenyl)acetic acid;
Benzillic acid
ChEMBLCHEMBL578171
DrugBank
ZINCZINC000006645452
PDB chain4hnc Chain B Residue 402 [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]
PDB4hnc Potent inhibition of mandelate racemase by a fluorinated substrate-product analogue with a novel binding mode.
Resolution1.889 Å
Binding residue
(original residue number in PDB)		K164 C166 D195 N197 E247 H297 E317
Binding residue
(residue number reindexed from 1)		K156 C158 D187 N189 E239 H289 E309
Annotation score1
Binding affinityMOAD: Ki=0.67mM
PDBbind-CN: -logKd/Ki=3.17,Ki=0.67mM
BindingDB: Ki=700000nM
Enzymatic activity
Catalytic site (original residue number in PDB) V22 S139 K164 C166 D195 N197 E221 G246 E247 D270 M294 H297 L298 F299 A313 E317
Catalytic site (residue number reindexed from 1) V20 S131 K156 C158 D187 N189 E213 G238 E239 D262 M286 H289 L290 F291 A305 E309
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:4hnc, PDBe:4hnc, PDBj:4hnc
PDBsum4hnc
PubMed24472022
UniProtP11444|MANR_PSEPU Mandelate racemase (Gene Name=mdlA)

[Back to BioLiP]