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3I2I

Cocaine Esterase with mutation T172R, bound to DTT adduct

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 Residues4
DetailsBINDING SITE FOR RESIDUE CL A 589
ChainResidue
AARG75
AGLY82
AGLU83
AHOH751

site_idAC3
Number of Residues2
DetailsBINDING SITE FOR RESIDUE CL A 590
ChainResidue
AGLU344
ATRP345

site_idAC4
Number of Residues9
DetailsBINDING SITE FOR RESIDUE DBC A 591
ChainResidue
ASER117
ATYR118
ATRP166
AHIS287
ALEU407
APHE408
AHOH776
AHOH786
ATYR44

site_idAC5
Number of Residues7
DetailsBINDING SITE FOR RESIDUE GOL A 592
ChainResidue
ALEU196
AVAL199
AARG293
APHE408
AHIS409
AASN410
AHOH658

site_idAC6
Number of Residues4
DetailsBINDING SITE FOR RESIDUE GOL A 593
ChainResidue
AASP394
AALA396
ALEU547
AMET550

site_idAC7
Number of Residues6
DetailsBINDING SITE FOR RESIDUE GOL A 594
ChainResidue
AGLU309
AALA310
AARG336
AHOH746
AHOH821
AHOH946

site_idAC8
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 A 595
ChainResidue
AGLY364
AGLY365
ASER383
AGLY384
ATHR385

site_idAC9
Number of Residues1
DetailsBINDING SITE FOR RESIDUE CL A 596
ChainResidue
AARG556

site_idBC1
Number of Residues2
DetailsBINDING SITE FOR RESIDUE CL A 597
ChainResidue
AARG178
AARG182

site_idBC2
Number of Residues1
DetailsBINDING SITE FOR RESIDUE CL A 598
ChainResidue
AHIS563

site_idBC3
Number of Residues1
DetailsBINDING SITE FOR RESIDUE CL A 599
ChainResidue
AARG28

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues1
DetailsACT_SITE: Acyl-ester intermediate => ECO:0000269|PubMed:11742345
ChainResidueDetails
ASER117

site_idSWS_FT_FI2
Number of Residues2
DetailsACT_SITE: Charge relay system => ECO:0000269|PubMed:11742345
ChainResidueDetails
AASP259
AHIS287

site_idSWS_FT_FI3
Number of Residues2
DetailsBINDING:
ChainResidueDetails
ATYR44
ATYR118

site_idSWS_FT_FI4
Number of Residues1
DetailsSITE: Probably involved in activating the substrate carbonyl and the acyl enzyme for hydrolysis
ChainResidueDetails
ATYR44

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)

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PDB entries from 2024-10-30

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