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BioLiP

Structure of PDB 2r1p Chain A Binding Site BS03

Receptor Information
>2r1p Chain A (length=328) Species: 358 (Agrobacterium tumefaciens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDLINTVRGPIPVSEAGFTLTHEHICGSSAGFLRAWPEFFGSRKALAEKA
VRGLRHARAAGVQTIVDVSTFDIGRDVRLLAEVSRAADVHIVAATGLWFD
PPLSMRMRSVEELTQFFLREIQHGIEDTGIRAGIIKVATTGKATPFQELV
LRAAARASLATGVPVTTHTSASQRDGEQQAAIFESEGLSPSRVCIGHSDD
TDDLSYLTGLAARGYLVGLDRMPYSAIGLEGNASALALFGTRSWQTRALL
IKALIDRGYKDRILVSHDWLFGFSSYVTNIMDVMDRINPDGMAFVPLRVI
PFLREKGVPPETLAGVTVANPARFLSPT
Ligand information
Ligand IDDPJ
InChIInChI=1S/C4H11O3PS/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3,(H,5,9)
InChIKeyPKUWKAXTAVNIJR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCOP(=S)(O)OCC
ACDLabs 10.04S=P(O)(OCC)OCC
CACTVS 3.341CCO[P](O)(=S)OCC
FormulaC4 H11 O3 P S
NameO,O-DIETHYL HYDROGEN THIOPHOSPHATE
ChEMBLCHEMBL1232328
DrugBankDB07674
ZINCZINC000001565280
PDB chain2r1p Chain A Residue 1 [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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PDB2r1p In crystallo capture of a Michaelis complex and product-binding modes of a bacterial phosphotriesterase
Resolution1.8 Å
Binding residue
(original residue number in PDB)		W131 K169 H201 H230 R254 Y257 L271 D301
Binding residue
(residue number reindexed from 1)		W98 K136 H168 H197 R221 Y224 L238 D268
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H55 H57 K169 H201 H230 D233 R254 D301
Catalytic site (residue number reindexed from 1) H22 H24 K136 H168 H197 D200 R221 D268
Enzyme Commision number 3.1.8.1: aryldialkylphosphatase.
Gene Ontology
Molecular Function
GO:0008270 zinc ion binding
GO:0016788 hydrolase activity, acting on ester bonds
GO:0046872 metal ion binding
Biological Process
GO:0009056 catabolic process

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Molecular Function
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External links

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