6QGB

Crystal structure of Ideonella sakaiensis MHETase bound to benzoic acid

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0009279	cellular_component	cell outer membrane
A	0016020	cellular_component	membrane
A	0016787	molecular_function	hydrolase activity
A	0042178	biological_process	xenobiotic catabolic process
A	0046872	molecular_function	metal ion binding
A	0052689	molecular_function	carboxylic ester hydrolase activity
B	0009279	cellular_component	cell outer membrane
B	0016020	cellular_component	membrane
B	0016787	molecular_function	hydrolase activity
B	0042178	biological_process	xenobiotic catabolic process
B	0046872	molecular_function	metal ion binding
B	0052689	molecular_function	carboxylic ester hydrolase activity
C	0009279	cellular_component	cell outer membrane
C	0016020	cellular_component	membrane
C	0016787	molecular_function	hydrolase activity
C	0042178	biological_process	xenobiotic catabolic process
C	0046872	molecular_function	metal ion binding
C	0052689	molecular_function	carboxylic ester hydrolase activity
D	0009279	cellular_component	cell outer membrane
D	0016020	cellular_component	membrane
D	0016787	molecular_function	hydrolase activity
D	0042178	biological_process	xenobiotic catabolic process
D	0046872	molecular_function	metal ion binding
D	0052689	molecular_function	carboxylic ester hydrolase activity
E	0009279	cellular_component	cell outer membrane
E	0016020	cellular_component	membrane
E	0016787	molecular_function	hydrolase activity
E	0042178	biological_process	xenobiotic catabolic process
E	0046872	molecular_function	metal ion binding
E	0052689	molecular_function	carboxylic ester hydrolase activity
F	0009279	cellular_component	cell outer membrane
F	0016020	cellular_component	membrane
F	0016787	molecular_function	hydrolase activity
F	0042178	biological_process	xenobiotic catabolic process
F	0046872	molecular_function	metal ion binding
F	0052689	molecular_function	carboxylic ester hydrolase activity

Functional Information from PDB Data

site_id	AC1
Number of Residues	11
Details	binding site for residue BEZ A 701

Chain	Residue
A	GLY132
A	HOH815
A	HOH921
A	SER225
A	LEU254
A	ALA257
A	TRP397
A	ARG411
A	PHE415
A	SER416
A	PHE495

---

site_id	AC2
Number of Residues	6
Details	binding site for residue CA A 702

Chain	Residue
A	ASP304
A	ASP307
A	LEU309
A	ASP311
A	ILE313
A	HOH809

---

site_id	AC3
Number of Residues	1
Details	binding site for residue CL A 703

Chain	Residue
A	GLY147

---

site_id	AC4
Number of Residues	1
Details	binding site for residue CL A 704

Chain	Residue
A	ASP590

---

site_id	AC5
Number of Residues	3
Details	binding site for residue SO4 A 705

Chain	Residue
A	TRP121
A	ASN122
D	ASN122

---

site_id	AC6
Number of Residues	1
Details	binding site for residue SO4 A 706

Chain	Residue
A	ARG519

---

site_id	AC7
Number of Residues	4
Details	binding site for residue MPD B 801

Chain	Residue
B	TRP263
B	GLN266
B	SER267
B	ARG359

---

site_id	AC8
Number of Residues	11
Details	binding site for residue BEZ B 802

Chain	Residue
B	GLY132
B	SER225
B	LEU254
B	ALA257
B	TRP397
B	ARG411
B	PHE415
B	SER416
B	PHE495
B	HOH1010
B	HOH1016

---

site_id	AC9
Number of Residues	6
Details	binding site for residue CA B 803

Chain	Residue
B	ASP304
B	ASP307
B	LEU309
B	ASP311
B	ILE313
B	HOH967

---

site_id	AD1
Number of Residues	2
Details	binding site for residue SO4 B 805

Chain	Residue
B	ASN122
E	TRP121

---

site_id	AD2
Number of Residues	5
Details	binding site for residue SO4 B 806

Chain	Residue
B	ARG480
B	HOH902
B	HOH907
C	ASN65
C	GLN199

---

site_id	AD3
Number of Residues	1
Details	binding site for residue SO4 B 807

Chain	Residue
B	ARG519

---

site_id	AD4
Number of Residues	9
Details	binding site for residue BEZ C 701

Chain	Residue
C	GLY132
C	SER225
C	LEU254
C	TRP397
C	PHE415
C	SER416
C	PHE495
C	HOH835
C	HOH930

---

site_id	AD5
Number of Residues	6
Details	binding site for residue CA C 702

Chain	Residue
C	ASP304
C	ASP307
C	LEU309
C	ASP311
C	ILE313
C	HOH887

---

site_id	AD6
Number of Residues	1
Details	binding site for residue CL C 703

Chain	Residue
C	ASP590

---

site_id	AD7
Number of Residues	2
Details	binding site for residue SO4 C 704

Chain	Residue
C	ARG519
C	HOH1020

---

site_id	AD8
Number of Residues	11
Details	binding site for residue BEZ D 701

Chain	Residue
D	GLY132
D	SER225
D	LEU254
D	ALA257
D	TRP397
D	ARG411
D	PHE415
D	SER416
D	PHE495
D	HOH817
D	HOH942

---

site_id	AD9
Number of Residues	6
Details	binding site for residue CA D 702

Chain	Residue
D	ASP304
D	ASP307
D	LEU309
D	ASP311
D	ILE313
D	HOH923

---

site_id	AE1
Number of Residues	11
Details	binding site for residue BEZ E 701

Chain	Residue
E	GLY132
E	SER225
E	LEU254
E	ALA257
E	TRP397
E	ARG411
E	PHE415
E	SER416
E	PHE495
E	HOH922
E	HOH1007

---

site_id	AE2
Number of Residues	6
Details	binding site for residue CA E 702

Chain	Residue
E	ASP307
E	LEU309
E	ASP311
E	ILE313
E	HOH837
E	ASP304

---

site_id	AE3
Number of Residues	3
Details	binding site for residue CL E 703

Chain	Residue
E	ALA515
E	GLY516
E	ARG519

---

site_id	AE4
Number of Residues	3
Details	binding site for residue SO4 E 704

Chain	Residue
A	TYR585
A	LYS586
E	HOH801

---

site_id	AE5
Number of Residues	12
Details	binding site for residue BEZ F 701

Chain	Residue
F	GLY132
F	SER225
F	LEU254
F	ALA257
F	TRP397
F	ARG411
F	PHE415
F	SER416
F	PHE495
F	HIS528
F	HOH909
F	HOH965

---

site_id	AE6
Number of Residues	6
Details	binding site for residue CA F 702

Chain	Residue
F	ASP304
F	ASP307
F	LEU309
F	ASP311
F	ILE313
F	HOH814

---

site_id	AE7
Number of Residues	1
Details	binding site for residue CL F 704

Chain	Residue
F	ASP590

---

site_id	AE8
Number of Residues	1
Details	binding site for residue SO4 F 705

Chain	Residue
F	ARG519

---

site_id	AE9
Number of Residues	3
Details	binding site for residue SO4 F 706

Chain	Residue
F	ARG124
F	HOH827
F	HOH942

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	6
Details	Active site: {"description":"Acyl-ester intermediate","evidences":[{"source":"PubMed","id":"30979881","evidenceCode":"ECO:0000305"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	12
Details	Active site: {"description":"Charge relay system","evidences":[{"source":"PubMed","id":"30979881","evidenceCode":"ECO:0000305"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	30
Details	Binding site: {"evidences":[{"source":"PubMed","id":"30979881","evidenceCode":"ECO:0000305"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
Number of Residues	30
Details	Binding site: {"evidences":[{"source":"PubMed","id":"30979881","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---