1K6E

COMPLEX OF HYDROLYTIC HALOALKANE DEHALOGENASE LINB FROM SPHINGOMONAS PAUCIMOBILIS UT26 WITH 1,2-PROPANEDIOL (PRODUCT OF DEHALOGENATION OF 1,2-DIBROMOPROPANE) AT 1.85A

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	5
Details	BINDING SITE FOR RESIDUE BR A 1001

Chain	Residue
A	ASN38
A	TRP109
A	PHE169
A	PRO208
A	PGO2001

---

site_id	AC2
Number of Residues	3
Details	BINDING SITE FOR RESIDUE BR A 1002

Chain	Residue
A	THR216
A	PRO217
A	ALA218

---

site_id	AC3
Number of Residues	4
Details	BINDING SITE FOR RESIDUE CL A 1003

Chain	Residue
A	TRP109
A	PHE169
A	PRO208
A	ASN38

---

site_id	AC4
Number of Residues	3
Details	BINDING SITE FOR RESIDUE CL A 1004

Chain	Residue
A	THR216
A	PRO217
A	ALA218

---

site_id	AC5
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MG A 1005

Chain	Residue
A	HOH2158
A	HOH2164
A	HOH2208
A	HOH2293
A	HOH2294
A	HOH2310

---

site_id	AC6
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MG A 1006

Chain	Residue
A	HOH2016
A	HOH2145
A	HOH2146
A	HOH2162
A	HOH2235
A	HOH2236

---

site_id	AC7
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MG A 1007

Chain	Residue
A	HOH2060
A	HOH2066
A	HOH2078
A	HOH2238
A	HOH2298
A	HOH2301

---

site_id	AC8
Number of Residues	5
Details	BINDING SITE FOR RESIDUE PGO A 2001

Chain	Residue
A	ASP108
A	PHE143
A	LEU248
A	BR1001
A	HOH2004

---

site_id	AC9
Number of Residues	4
Details	BINDING SITE FOR RESIDUE 1BP A 2002

Chain	Residue
A	ASP108
A	PHE151
A	HIS272
A	HOH2004

---

site_id	BC1
Number of Residues	5
Details	BINDING SITE FOR RESIDUE 1BP A 2003

Chain	Residue
A	ASP108
A	PHE143
A	PHE151
A	LEU177
A	HIS272

---

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)

---