3IDA

Thermostable Cocaine Esterase with mutations L169K and G173Q, 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	7
Details	BINDING SITE FOR RESIDUE DBC A 589

Chain	Residue
A	TYR44
A	SER117
A	TYR118
A	TRP166
A	HIS287
A	GOL593
A	HOH853

---

site_id	AC3
Number of Residues	6
Details	BINDING SITE FOR RESIDUE GOL A 590

Chain	Residue
A	GLU309
A	ALA310
A	ARG336
A	TRP345
A	HOH806
A	HOH1008

---

site_id	AC4
Number of Residues	8
Details	BINDING SITE FOR RESIDUE GOL A 591

Chain	Residue
A	LEU515
A	PRO516
A	HIS518
A	GLY540
A	GLU545
A	HOH857
A	HOH1265
A	HOH1280

---

site_id	AC5
Number of Residues	9
Details	BINDING SITE FOR RESIDUE GOL A 592

Chain	Residue
A	LEU196
A	ASN197
A	VAL199
A	ARG293
A	PHE408
A	HIS409
A	ASN410
A	GOL597
A	HOH672

---

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

Chain	Residue
A	TYR44
A	SER117
A	LYS169
A	DBC589
A	HOH842
A	HOH856
A	HOH1074

---

site_id	AC7
Number of Residues	3
Details	BINDING SITE FOR RESIDUE GOL A 594

Chain	Residue
A	LYS573
A	HOH816
A	HOH1027

---

site_id	AC8
Number of Residues	2
Details	BINDING SITE FOR RESIDUE CL A 595

Chain	Residue
A	TRP345
A	HOH878

---

site_id	AC9
Number of Residues	2
Details	BINDING SITE FOR RESIDUE CL A 596

Chain	Residue
A	GLY365
A	SER383

---

site_id	BC1
Number of Residues	13
Details	BINDING SITE FOR RESIDUE GOL A 3287

Chain	Residue
A	ARG148
A	ALA149
A	PRO150
A	TYR152
A	PRO154
A	SER159
A	GLY260
A	THR405
A	LEU508
A	LYS531
A	TYR532
A	HOH931
A	HOH1210

---

site_id	BC2
Number of Residues	8
Details	BINDING SITE FOR RESIDUE GOL A 597

Chain	Residue
A	SER288
A	LEU407
A	PHE408
A	ASN410
A	GLY411
A	ASP412
A	GOL592
A	HOH807

---

site_id	BC3
Number of Residues	6
Details	BINDING SITE FOR RESIDUE GOL A 598

Chain	Residue
A	SER372
A	SER431
A	ARG519
A	HOH744
A	HOH820
A	HOH870

---

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)

---