Structure of PDB 3a3w Chain A Binding Site BS03

Receptor Information
>3a3w Chain A (length=329) Species: 358 (Agrobacterium tumefaciens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TGDLINTVRGPIPVSEAGFTLTHEHICASSAGFLRAWPEFFGSRKALVEK
AVRGLRHARAAGVQTIVDVSTFDIGRDVRLLAEVSQAADVHIVAATGLWF
DPPLSMRMRSVEELTQFFLREIQHGIEDTGIRAGIIKVATTGKATPFQEL
VLRAAARASLATGVPVTTHTSASPRGGEQQAAIFESEGLSPSRVCIGHSD
DTDDLSYLTGLAARGYLVGLDRMPYSATGLEGNASALALFSTRSWQTRAL
LIKALIDRGYKDRILVSHDWLFGFSSYVTNIMDVMDRINPDGMAFVPLRV
IPFLREKGVPPETLAGVTVANPARFLSPT
Ligand information
Ligand IDEPL
InChIInChI=1S/C11H17O5P/c1-4-14-17(12,15-5-2)16-11-8-6-10(13-3)7-9-11/h6-9H,4-5H2,1-3H3
InChIKeyGDWXALVJBAAUJN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCO[P](=O)(OCC)Oc1ccc(OC)cc1
ACDLabs 10.04O=P(Oc1ccc(OC)cc1)(OCC)OCC
OpenEye OEToolkits 1.5.0CCOP(=O)(OCC)Oc1ccc(cc1)OC
FormulaC11 H17 O5 P
NameDIETHYL 4-METHOXYPHENYL PHOSPHATE
ChEMBLCHEMBL1232549
DrugBankDB07721
ZINCZINC000016052490
PDB chain3a3w Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3a3w Conformational sampling, catalysis, and evolution of the bacterial phosphotriesterase
Resolution1.85 Å
Binding residue
(original residue number in PDB)		H57 W131 Y257 F306 S308
Binding residue
(residue number reindexed from 1)		H25 W99 Y225 F274 S276
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) H55 H57 K169 H201 H230 D233 R254 D301
Catalytic site (residue number reindexed from 1) H23 H25 K137 H169 H198 D201 R222 D269
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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Biological Process
External links
PDB RCSB:3a3w, PDBe:3a3w, PDBj:3a3w
PDBsum3a3w
PubMed19966226
UniProtQ93LD7

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