6QGA

Crystal structure of Ideonella sakaiensis MHETase bound to the non-hydrolyzable ligand MHETA

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0009279	cellular_component	cell outer 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	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	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	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	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	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	15
Details	binding site for residue J1K A 701

Chain	Residue
A	SER131
A	SER416
A	HIS528
A	CYS529
A	HOH854
A	HOH896
A	HOH1048
A	GLY132
A	SER225
A	GLU226
A	LEU254
A	ALA257
A	TRP397
A	ARG411
A	PHE415

---

site_id	AC2
Number of Residues	3
Details	binding site for residue SO4 A 702

Chain	Residue
A	GLU120
A	TRP121
D	ASN122

---

site_id	AC3
Number of Residues	1
Details	binding site for residue SO4 A 703

Chain	Residue
A	ARG519

---

site_id	AC4
Number of Residues	7
Details	binding site for residue SO4 A 704

Chain	Residue
A	ARG480
A	HOH802
A	HOH812
A	HOH1026
A	HOH1042
A	HOH1060
F	GLN199

---

site_id	AC5
Number of Residues	5
Details	binding site for residue MPD A 705

Chain	Residue
A	PRO64
A	HOH801
F	LYS205
F	J1K702
F	HOH1059

---

site_id	AC6
Number of Residues	6
Details	binding site for residue CA A 706

Chain	Residue
A	ASP304
A	ASP307
A	LEU309
A	ASP311
A	ILE313
A	HOH822

---

site_id	AC7
Number of Residues	15
Details	binding site for residue J1K B 701

Chain	Residue
B	SER131
B	GLY132
B	SER225
B	GLU226
B	LEU254
B	TRP397
B	ARG411
B	PHE415
B	SER416
B	PHE495
B	HIS528
B	HOH803
B	HOH927
B	HOH950
B	HOH1189

---

site_id	AC8
Number of Residues	8
Details	binding site for residue SO4 B 702

Chain	Residue
B	ASN65
B	GLN199
B	HOH807
B	HOH808
B	HOH819
B	HOH930
B	HOH1111
C	ARG480

---

site_id	AC9
Number of Residues	5
Details	binding site for residue SO4 B 703

Chain	Residue
B	ARG480
B	HOH994
B	HOH1064
C	ASN65
C	GLN199

---

site_id	AD1
Number of Residues	1
Details	binding site for residue SO4 B 704

Chain	Residue
B	ASN122

---

site_id	AD2
Number of Residues	4
Details	binding site for residue MPD B 705

Chain	Residue
B	TRP263
B	GLN266
B	ARG359
B	HOH843

---

site_id	AD3
Number of Residues	6
Details	binding site for residue CA B 706

Chain	Residue
B	ASP304
B	ASP307
B	LEU309
B	ASP311
B	ILE313
B	HOH870

---

site_id	AD4
Number of Residues	5
Details	binding site for residue CL B 707

Chain	Residue
B	GLY258
B	GLY261
B	ARG411
B	ALA417
B	MET440

---

site_id	AD5
Number of Residues	10
Details	binding site for residue J1K C 701

Chain	Residue
B	LYS205
B	ALA209
B	HOH1071
B	HOH1224
C	VAL62
C	ARG210
C	HOH808
C	HOH823
C	HOH848
C	HOH1040

---

site_id	AD6
Number of Residues	13
Details	binding site for residue J1K C 702

Chain	Residue
C	SER416
C	HIS528
C	HOH805
C	HOH863
C	HOH933
C	SER131
C	GLY132
C	SER225
C	GLU226
C	LEU254
C	TRP397
C	ARG411
C	PHE415

---

site_id	AD7
Number of Residues	6
Details	binding site for residue CA C 703

Chain	Residue
C	ASP304
C	ASP307
C	LEU309
C	ASP311
C	ILE313
C	HOH826

---

site_id	AD8
Number of Residues	5
Details	binding site for residue CL C 704

Chain	Residue
C	GLY258
C	GLY261
C	ARG411
C	ALA417
C	MET440

---

site_id	AD9
Number of Residues	6
Details	binding site for residue CL C 705

Chain	Residue
C	TRP63
C	PRO64
C	ASN65
C	THR68
C	ALA203
C	HOH822

---

site_id	AE1
Number of Residues	14
Details	binding site for residue J1K D 701

Chain	Residue
D	SER131
D	GLY132
D	SER225
D	GLU226
D	LEU254
D	ALA257
D	TRP397
D	ARG411
D	PHE415
D	SER416
D	HIS528
D	HOH801
D	HOH850
D	HOH876

---

site_id	AE2
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	HOH824

---

site_id	AE3
Number of Residues	14
Details	binding site for residue J1K E 701

Chain	Residue
B	ALA81
B	ALA86
B	ALA87
B	HOH936
B	HOH995
E	THR82
E	ALA83
E	ALA86
E	ILE149
E	ALA150
E	ARG155
E	HOH893
E	HOH1033
E	HOH1038

---

site_id	AE4
Number of Residues	5
Details	binding site for residue J1K E 702

Chain	Residue
D	VAL62
D	ALA206
E	LYS205
E	HOH828
E	HOH841

---

site_id	AE5
Number of Residues	13
Details	binding site for residue J1K E 703

Chain	Residue
E	SER131
E	GLY132
E	SER225
E	GLU226
E	LEU254
E	TRP397
E	ARG411
E	PHE415
E	SER416
E	HIS528
E	HOH906
E	HOH931
E	HOH963

---

site_id	AE6
Number of Residues	6
Details	binding site for residue SO4 E 704

Chain	Residue
D	ARG480
E	ASN65
E	GLN199
E	HOH801
E	HOH807
E	HOH829

---

site_id	AE7
Number of Residues	6
Details	binding site for residue CA E 705

Chain	Residue
E	ASP304
E	ASP307
E	LEU309
E	ASP311
E	ILE313
E	HOH812

---

site_id	AE8
Number of Residues	4
Details	binding site for residue CL E 706

Chain	Residue
E	GLY258
E	GLY261
E	ARG411
E	MET440

---

site_id	AE9
Number of Residues	12
Details	binding site for residue J1K F 701

Chain	Residue
F	SER131
F	GLY132
F	SER225
F	GLU226
F	LEU254
F	TRP397
F	ARG411
F	PHE415
F	SER416
F	HIS528
F	HOH824
F	HOH923

---

site_id	AF1
Number of Residues	11
Details	binding site for residue J1K F 702

Chain	Residue
A	LYS205
A	ALA215
A	MPD705
A	HOH801
F	VAL62
F	PRO64
F	ALA206
F	ARG210
F	HOH805
F	HOH814
F	HOH991

---

site_id	AF2
Number of Residues	2
Details	binding site for residue SO4 F 703

Chain	Residue
F	GLN581
F	HOH825

---

site_id	AF3
Number of Residues	7
Details	binding site for residue SO4 F 704

Chain	Residue
A	ASN65
A	GLN199
F	ARG480
F	HOH806
F	HOH816
F	HOH821
F	HOH1087

---

site_id	AF4
Number of Residues	2
Details	binding site for residue SO4 F 705

Chain	Residue
F	GLY562
F	HOH1105

---

site_id	AF5
Number of Residues	6
Details	binding site for residue CA F 706

Chain	Residue
F	ASP304
F	ASP307
F	LEU309
F	ASP311
F	ILE313
F	HOH860

---

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

---