Structure of PDB 2a7p Chain A Binding Site BS02

Receptor Information
>2a7p Chain A (length=353) Species: 303,3562 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLFNVEDYRKLAQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKR
LVDVSRRSLQAEVLGKRQSMPLLIGPTALNGALWPKGDLALARAATKAGI
PFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTL
VLTTDVAVNGYRERDLHNRFKIPPFLTLKNFEGIDLGKMDKANLEMQAAL
MSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILS
NHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEA
VLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYL
QNE
Ligand information
Ligand ID3IL
InChIInChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/t10-/m0/s1
InChIKeyXGILAAMKEQUXLS-JTQLQIEISA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[CH](Cc1c[nH]c2ccccc12)C(O)=O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)O
CACTVS 3.341O[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O
ACDLabs 10.04O=C(O)C(O)Cc2c1ccccc1nc2
FormulaC11 H11 N O3
Name3-(INDOL-3-YL) LACTATE;
(2S)-2-HYDROXY-3-(1H-INDOL-3-YL)PROPANOIC ACID
ChEMBL
DrugBankDB07060
ZINCZINC000000039098
PDB chain2a7p Chain A Residue 410 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2a7p Structures of the G81A mutant form of the active chimera of (S)-mandelate dehydrogenase and its complex with two of its substrates.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y131 R165 H255
Binding residue
(residue number reindexed from 1)		Y128 R162 H252
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S108 Y131 T156 D158 K231 H255
Catalytic site (residue number reindexed from 1) S105 Y128 T153 D155 K228 H252
Enzyme Commision number 1.1.3.15: (S)-2-hydroxy-acid oxidase.
1.1.99.31: (S)-mandelate dehydrogenase.
Gene Ontology
Molecular Function
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:2a7p, PDBe:2a7p, PDBj:2a7p
PDBsum2a7p
PubMed19465768
UniProtP05414|GOX_SPIOL Glycolate oxidase;
P20932|MDLB_PSEPU (S)-mandelate dehydrogenase (Gene Name=mdlB)

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