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3PUI

Cocaine Esterase with mutations G4C, S10C

Functional Information from GO Data
ChainGOidnamespacecontents
A0005737cellular_componentcytoplasm
A0008239molecular_functiondipeptidyl-peptidase activity
A0016787molecular_functionhydrolase activity
A0050784biological_processcocaine catabolic process
A0052689molecular_functioncarboxylic ester hydrolase activity
Functional Information from PDB Data
site_idAC1
Number of Residues2
DetailsBINDING SITE FOR RESIDUE CL A 588
ChainResidue
ALYS298
AARG472

site_idAC2
Number of Residues2
DetailsBINDING SITE FOR RESIDUE CL A 589
ChainResidue
AGLY365
AHOH1268

site_idAC3
Number of Residues6
DetailsBINDING SITE FOR RESIDUE CL A 590
ChainResidue
AHOH909
AASN197
AGLY300
AILE301
AALA302
AHOH829

site_idAC4
Number of Residues4
DetailsBINDING SITE FOR RESIDUE CL A 591
ChainResidue
ATRP345
AHOH904
AHOH1013
AHOH1060

site_idAC5
Number of Residues7
DetailsBINDING SITE FOR RESIDUE NA A 592
ChainResidue
AMET141
AALA255
AGLY256
AASP259
APHE261
AVAL262
ASER265

site_idAC6
Number of Residues3
DetailsBINDING SITE FOR RESIDUE CL A 593
ChainResidue
AASP470
AARG472
AHOH697

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues95
DetailsRegion: {"description":"2"}
ChainResidueDetails

site_idSWS_FT_FI2
Number of Residues113
DetailsRegion: {"description":"1B"}
ChainResidueDetails

site_idSWS_FT_FI3
Number of Residues219
DetailsRegion: {"description":"3"}
ChainResidueDetails

site_idSWS_FT_FI4
Number of Residues1
DetailsActive site: {"description":"Acyl-ester intermediate","evidences":[{"source":"PubMed","id":"11742345","evidenceCode":"ECO:0000269"}]}
ChainResidueDetails

site_idSWS_FT_FI5
Number of Residues2
DetailsActive site: {"description":"Charge relay system","evidences":[{"source":"PubMed","id":"11742345","evidenceCode":"ECO:0000269"}]}
ChainResidueDetails

site_idSWS_FT_FI6
Number of Residues2
DetailsBinding site: {}
ChainResidueDetails

site_idSWS_FT_FI7
Number of Residues1
DetailsSite: {"description":"Probably involved in activating the substrate carbonyl and the acyl enzyme for hydrolysis"}
ChainResidueDetails

Catalytic Information from CSA
site_idMCSA1
Number of Residues6
DetailsM-CSA 465
ChainResidueDetails
ATYR44transition state stabiliser
ASER117covalent catalysis, proton shuttle (general acid/base)
ATYR118electrostatic stabiliser
ATRP166activator
AASP259activator, electrostatic stabiliser
AHIS287proton shuttle (general acid/base)

246905

PDB entries from 2025-12-31

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