Structure of PDB 1vr0 Chain A Binding Site BS02

Receptor Information
>1vr0 Chain A (length=236) Species: 1488 (Clostridium acetobutylicum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMKIDLIISADDIKEEKVKNKTAVVIDMLRATSVITTALNNGCKRVVPVL
TVEEALKKVKEYGKDAILGGERKGLKIEGFDFSNSPMEYTEDVVKGKTLI
MTTTNGTRAIKGSETARDILIGSVLNGEAVAEKIVELNNDVVIVNAGTYG
EFSIDDFICSGYIINCVMDRMKKLELTDAATTAQYVYKTNEDIKGFVKYA
KHYKRIMELGLKKDFEYCCKKDIVKLVPQYTNGEIL
Ligand information
Ligand ID3SL
InChIInChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
InChIKeyCQQGIWJSICOUON-REOHCLBHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[CH](C[S](O)(=O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C(C(C(=O)O)O)S(=O)(=O)O
OpenEye OEToolkits 1.5.0C([C@@H](C(=O)O)O)S(=O)(=O)O
CACTVS 3.341O[C@@H](C[S](O)(=O)=O)C(O)=O
ACDLabs 10.04O=C(O)C(O)CS(=O)(=O)O
FormulaC3 H6 O6 S
Name(2R)-3-SULFOLACTIC ACID;
(R)-2-HYDROXY-3-SULFOPROPANOIC ACID
ChEMBL
DrugBankDB02334
ZINCZINC000004099158
PDB chain1vr0 Chain A Residue 300 [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]
PDB1vr0 Crystal structure of 2-phosphosulfolactate phosphatase (ComB) from Clostridium acetobutylicum at 2.6 A resolution reveals a new fold with a novel active site.
Resolution2.49 Å
Binding residue
(original residue number in PDB)		L28 R29 E70 G73 N83 H201
Binding residue
(residue number reindexed from 1)		L29 R30 E71 G74 N84 H202
Annotation score5
Enzymatic activity
Enzyme Commision number 3.1.3.71: 2-phosphosulfolactate phosphatase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0016787 hydrolase activity
GO:0050532 2-phosphosulfolactate phosphatase activity
GO:0050545 sulfopyruvate decarboxylase activity

View graph for
Molecular Function
External links
PDB RCSB:1vr0, PDBe:1vr0, PDBj:1vr0
PDBsum1vr0
PubMed16927339
UniProtQ97E82|COMB_CLOAB Probable 2-phosphosulfolactate phosphatase (Gene Name=comB)

[Back to BioLiP]