1G42

STRUCTURE OF 1,3,4,6-TETRACHLORO-1,4-CYCLOHEXADIENE HYDROLASE (LINB) FROM SPHINGOMONAS PAUCIMOBILIS COMPLEXED WITH 1,2-DICHLOROPROPANE

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0003824	molecular_function	catalytic activity
A	0009636	biological_process	response to toxic substance
A	0016787	molecular_function	hydrolase activity
A	0018786	molecular_function	haloalkane dehalogenase activity
A	0042597	cellular_component	periplasmic space

Functional Information from PDB Data

site_id	AC1
Number of Residues	4
Details	BINDING SITE FOR RESIDUE ACT A 501

Chain	Residue
A	GLU139
A	ALA214
A	GLY215
A	ARG258

---

site_id	AC2
Number of Residues	6
Details	BINDING SITE FOR RESIDUE CA A 601

Chain	Residue
A	HOH1082
A	CP2703
A	CP2703
A	HOH764
A	HOH764
A	HOH1082

---

site_id	AC3
Number of Residues	6
Details	BINDING SITE FOR RESIDUE CA A 602

Chain	Residue
A	GLN165
A	ASP166
A	PRO175
A	ILE178
A	HOH710
A	HOH804

---

site_id	AC4
Number of Residues	6
Details	BINDING SITE FOR RESIDUE CA A 603

Chain	Residue
A	ASP149
A	GLN152
A	HOH723
A	HOH763
A	HOH987
A	HOH1054

---

site_id	AC5
Number of Residues	5
Details	BINDING SITE FOR RESIDUE CL A 604

Chain	Residue
A	ASN38
A	TRP109
A	PHE169
A	PRO208
A	HOH806

---

site_id	AC6
Number of Residues	3
Details	BINDING SITE FOR RESIDUE CP2 A 701

Chain	Residue
A	LEU177
A	HIS272
A	CP2702

---

site_id	AC7
Number of Residues	6
Details	BINDING SITE FOR RESIDUE CP2 A 702

Chain	Residue
A	ASP108
A	VAL173
A	LEU177
A	HIS272
A	CP2701
A	HOH806

---

site_id	AC8
Number of Residues	7
Details	BINDING SITE FOR RESIDUE CP2 A 703

Chain	Residue
A	ASP30
A	CA601
A	CA601
A	HOH764
A	HOH898
A	HOH898
A	HOH1082

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	124
Details	Domain: {"description":"AB hydrolase-1","evidences":[{"evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	1
Details	Active site: {"description":"Nucleophile","evidences":[{"source":"PubMed","id":"10100638","evidenceCode":"ECO:0000305"},{"source":"PubMed","id":"12939138","evidenceCode":"ECO:0000305"},{"source":"PubMed","id":"14744129","evidenceCode":"ECO:0000305"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	1
Details	Active site: {"description":"Proton donor","evidences":[{"source":"PubMed","id":"10100638","evidenceCode":"ECO:0000305"},{"source":"PubMed","id":"12939138","evidenceCode":"ECO:0000305"},{"source":"PubMed","id":"14744129","evidenceCode":"ECO:0000305"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
Number of Residues	1
Details	Active site: {"description":"Proton acceptor","evidences":[{"source":"PubMed","id":"10100638","evidenceCode":"ECO:0000305"},{"source":"PubMed","id":"12939138","evidenceCode":"ECO:0000305"},{"source":"PubMed","id":"14744129","evidenceCode":"ECO:0000305"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI5
Number of Residues	1
Details	Binding site: {"evidences":[{"source":"PubMed","id":"14744129","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI6
Number of Residues	1
Details	Binding site: {"evidences":[{"source":"PubMed","id":"14744129","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"17259360","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1MJ5","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2BFN","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

Catalytic Information from CSA

site_id	CSA1
Number of Residues	4
Details	Annotated By Reference To The Literature 1cv2

Chain	Residue	Details
A	HIS272
A	TRP109
A	GLU132
A	ASP108

---

site_id	MCSA1
Number of Residues	5
Details	M-CSA 467

Chain	Residue	Details
A	ASN38	electrostatic stabiliser
A	ASP108	covalent catalysis
A	TRP109	electrostatic stabiliser
A	GLU132	activator, electrostatic stabiliser
A	HIS272	activator, electrostatic stabiliser, proton shuttle (general acid/base)

---