Structure of PDB 2g1a Chain B Binding Site BS02

Receptor Information
>2g1a Chain B (length=209) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPLNPGTNVARLAEQAPIHWVSVAQIENSLAGRPPMAVGFDIDDTVLFSS
PGFWRGKKTFSPESEDYLKNPVFWEKMNNGWDEFSIPKEVARQLIDMHVR
RGDAIFFVTGRSPTKTETVSKTLADNFHIPATNMNPVIFAGDKPGQNTKS
QWLQDKNIRIFYGDSDNDITAARDVGARGIRILRASNSTYKPLPQAGAFG
EEVIVNSEY
Ligand information
Ligand ID5HG
InChIInChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)
InChIKeySUPKOOSCJHTBAH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)COCCn1c2ncnc(c2nc1)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)CCOCP(=O)(O)O)N
CACTVS 3.341Nc1ncnc2n(CCOC[P](O)(O)=O)cnc12
FormulaC8 H12 N5 O4 P
Name{[2-(6-AMINO-9H-PURIN-9-YL)ETHOXY]METHYL}PHOSPHONIC ACID
ChEMBLCHEMBL484
DrugBankDB13868
ZINCZINC000021297308
PDB chain2g1a Chain B Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2g1a The first structure of a bacterial class B Acid phosphatase reveals further structural heterogeneity among phosphatases of the haloacid dehalogenase fold
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D46 S53 F56 G113 K152 T192 Y193
Binding residue
(residue number reindexed from 1)		D43 S50 F53 G110 K149 T189 Y190
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.3.2: acid phosphatase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003993 acid phosphatase activity
GO:0016787 hydrolase activity
GO:0036424 L-phosphoserine phosphatase activity
GO:0042802 identical protein binding
GO:0046872 metal ion binding
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space
GO:0042597 periplasmic space

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:2g1a, PDBe:2g1a, PDBj:2g1a
PDBsum2g1a
PubMed
UniProtP0AE22|APHA_ECOLI Class B acid phosphatase (Gene Name=aphA)

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