3I2H

Cocaine Esterase with mutation L169K, bound to DTT adduct

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0005737	cellular_component	cytoplasm
A	0008239	molecular_function	dipeptidyl-peptidase activity
A	0016787	molecular_function	hydrolase activity
A	0050784	biological_process	cocaine catabolic process
A	0052689	molecular_function	carboxylic ester hydrolase activity

Functional Information from PDB Data

site_id	AC1
Number of Residues	2
Details	BINDING SITE FOR RESIDUE CL A 588

Chain	Residue
A	LYS298
A	ARG472

---

site_id	AC2
Number of Residues	5
Details	BINDING SITE FOR RESIDUE CL A 589

Chain	Residue
A	ARG75
A	GLY82
A	GLU83
A	HOH772
A	HOH942

---

site_id	AC3
Number of Residues	5
Details	BINDING SITE FOR RESIDUE CL A 590

Chain	Residue
A	ARG574
A	HOH626
A	HOH915
A	PRO354
A	ASP355

---

site_id	AC4
Number of Residues	2
Details	BINDING SITE FOR RESIDUE CL A 591

Chain	Residue
A	TRP345
A	HOH1381

---

site_id	AC5
Number of Residues	8
Details	BINDING SITE FOR RESIDUE DBC A 592

Chain	Residue
A	TYR44
A	SER117
A	TYR118
A	TRP166
A	HIS287
A	LEU407
A	GOL601
A	HOH982

---

site_id	AC6
Number of Residues	7
Details	BINDING SITE FOR RESIDUE GOL A 593

Chain	Residue
A	LEU196
A	ASN197
A	VAL199
A	ARG293
A	PHE408
A	HIS409
A	ASN410

---

site_id	AC7
Number of Residues	8
Details	BINDING SITE FOR RESIDUE GOL A 594

Chain	Residue
A	ASP394
A	ALA396
A	LEU547
A	MET550
A	HOH716
A	HOH768
A	HOH769
A	HOH1182

---

site_id	AC8
Number of Residues	6
Details	BINDING SITE FOR RESIDUE GOL A 595

Chain	Residue
A	GLU309
A	ALA310
A	ARG336
A	TRP345
A	HOH937
A	HOH1116

---

site_id	AC9
Number of Residues	9
Details	BINDING SITE FOR RESIDUE SO4 A 596

Chain	Residue
A	GLY364
A	GLY365
A	SER383
A	GLY384
A	THR385
A	HOH823
A	HOH999
A	HOH1138
A	HOH1348

---

site_id	BC1
Number of Residues	1
Details	BINDING SITE FOR RESIDUE CL A 597

Chain	Residue
A	ARG556

---

site_id	BC2
Number of Residues	1
Details	BINDING SITE FOR RESIDUE CL A 598

Chain	Residue
A	ARG182

---

site_id	BC3
Number of Residues	2
Details	BINDING SITE FOR RESIDUE CL A 599

Chain	Residue
A	HIS563
A	HOH1361

---

site_id	BC4
Number of Residues	1
Details	BINDING SITE FOR RESIDUE CL A 600

Chain	Residue
A	ARG28

---

site_id	BC5
Number of Residues	7
Details	BINDING SITE FOR RESIDUE GOL A 601

Chain	Residue
A	TYR44
A	SER117
A	LYS169
A	DBC592
A	HOH970
A	HOH984
A	HOH1181

---

site_id	BC6
Number of Residues	8
Details	BINDING SITE FOR RESIDUE GOL A 3287

Chain	Residue
A	SER454
A	ALA455
A	PRO469
A	ASP470
A	CYS551
A	THR552
A	ALA553
A	HOH645

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	95
Details	Region: {"description":"2"}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	113
Details	Region: {"description":"1B"}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	219
Details	Region: {"description":"3"}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
Number of Residues	1
Details	Active site: {"description":"Acyl-ester intermediate","evidences":[{"source":"PubMed","id":"11742345","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI5
Number of Residues	2
Details	Active site: {"description":"Charge relay system","evidences":[{"source":"PubMed","id":"11742345","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI6
Number of Residues	2
Details	Binding site: {}

Chain

Residue

Details

---

site_id	SWS_FT_FI7
Number of Residues	1
Details	Site: {"description":"Probably involved in activating the substrate carbonyl and the acyl enzyme for hydrolysis"}

Chain

Residue

Details

---

Catalytic Information from CSA

site_id	MCSA1
Number of Residues	6
Details	M-CSA 465

Chain	Residue	Details
A	TYR44	transition state stabiliser
A	SER117	covalent catalysis, proton shuttle (general acid/base)
A	TYR118	electrostatic stabiliser
A	TRP166	activator
A	ASP259	activator, electrostatic stabiliser
A	HIS287	proton shuttle (general acid/base)

---