Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

4DG4

Human mesotrypsin-S39Y complexed with bovine pancreatic trypsin inhibitor (BPTI)

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004252	molecular_function	serine-type endopeptidase activity
A	0006508	biological_process	proteolysis
B	0004252	molecular_function	serine-type endopeptidase activity
B	0006508	biological_process	proteolysis
C	0004867	molecular_function	serine-type endopeptidase inhibitor activity
D	0004252	molecular_function	serine-type endopeptidase activity
D	0006508	biological_process	proteolysis
E	0004867	molecular_function	serine-type endopeptidase inhibitor activity
F	0004867	molecular_function	serine-type endopeptidase inhibitor activity
G	0004252	molecular_function	serine-type endopeptidase activity
G	0006508	biological_process	proteolysis
H	0004867	molecular_function	serine-type endopeptidase inhibitor activity

Functional Information from PDB Data

site_id	AC1
Number of Residues	7
Details	BINDING SITE FOR RESIDUE SO4 A 301

Chain	Residue
A	TYR39
A	HIS40
A	ARG193
A	HOH412
A	HOH421
A	HOH548
G	HOH496

site_id	AC2
Number of Residues	7
Details	BINDING SITE FOR RESIDUE SO4 A 302

Chain	Residue
A	GLU154
A	HOH501
A	HOH559
A	HOH560
D	GLU77
A	PRO152
A	ASP153

site_id	AC3
Number of Residues	5
Details	BINDING SITE FOR RESIDUE SO4 A 303

Chain	Residue
A	ASN202
A	HOH458
A	HOH480
A	HOH573
A	HOH632

site_id	AC4
Number of Residues	5
Details	BINDING SITE FOR RESIDUE CA A 304

Chain	Residue
A	GLU70
A	HIS71
A	ASN72
A	VAL75
A	GLU80

site_id	AC5
Number of Residues	9
Details	BINDING SITE FOR RESIDUE SO4 E 101

Chain	Residue
E	PHE4
E	GLU7
E	LYS41
E	ARG42
E	HOH231
E	HOH276
E	HOH280
E	HOH285
F	HOH260

site_id	AC6
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 E 102

Chain	Residue
A	ARG96
E	ARG20
E	TYR35
E	HOH232
E	HOH235
F	ARG42

site_id	AC7
Number of Residues	7
Details	BINDING SITE FOR RESIDUE SO4 B 301

Chain	Residue
B	TYR39
B	HIS40
B	LYS74
B	HOH405
B	HOH450
B	HOH539
B	HOH642

site_id	AC8
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 C 101

Chain	Residue
C	GLU7
C	LYS41
C	ARG42
C	HOH216
C	HOH244
C	HOH278

site_id	AC9
Number of Residues	10
Details	BINDING SITE FOR RESIDUE SO4 C 102

Chain	Residue
B	ARG96
C	ARG20
C	TYR35
C	GLY37
C	ALA40
C	HOH245
C	HOH275
C	HOH277
C	HOH282
H	HOH234

site_id	BC1
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 C 103

Chain	Residue
C	PRO9
C	TYR10
C	THR11
C	GLY12
C	HOH241
C	HOH254

site_id	BC2
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 D 301

Chain	Residue
A	LYS169
A	HOH603
D	LYS169
D	GLY174
D	HOH508
D	HOH585

site_id	BC3
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 D 302

Chain	Residue
D	TYR20
D	GLU23
D	SER26
D	LEU27
D	CYS157
D	HOH569

site_id	BC4
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 F 101

Chain	Residue
D	ARG96
F	ARG20
F	TYR35
F	ALA40
F	HOH228
F	HOH258

site_id	BC5
Number of Residues	8
Details	BINDING SITE FOR RESIDUE SO4 F 102

Chain	Residue
E	ARG42
E	HOH236
F	ASN44
F	PHE45
F	LYS46
F	ASP50
F	HOH220
F	HOH259

site_id	BC6
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 F 103

Chain	Residue
F	GLU7
F	LYS41
F	ARG42
F	HOH207

site_id	BC7
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 G 301

Chain	Residue
G	HIS40
G	ARG193
G	HOH405
G	HOH463
G	HOH623
G	TYR39

site_id	BC8
Number of Residues	3
Details	BINDING SITE FOR RESIDUE SO4 G 302

Chain	Residue
G	PRO152
G	ASP153
G	GLU154

site_id	BC9
Number of Residues	8
Details	BINDING SITE FOR RESIDUE SO4 G 303

Chain	Residue
B	ASN95
B	THR98
G	LYS175
G	HIS217
G	HOH478
G	HOH527
G	HOH620
G	HOH631

site_id	CC1
Number of Residues	8
Details	BINDING SITE FOR RESIDUE SO4 G 304

Chain	Residue
A	GLU77
D	PRO152
D	ASP153
D	GLU154
G	LYS74
G	HOH406
G	HOH464
G	HOH508

site_id	CC2
Number of Residues	7
Details	BINDING SITE FOR RESIDUE SO4 G 305

Chain	Residue
A	ASN84
A	SER109
G	ASN84
G	SER109
G	HOH500
G	HOH504
G	HOH597

site_id	CC3
Number of Residues	7
Details	BINDING SITE FOR RESIDUE SO4 G 306

Chain	Residue
B	LYS169
B	PRO173
B	GLY174
B	HOH549
B	HOH573
B	HOH620
G	LYS169

site_id	CC4
Number of Residues	7
Details	BINDING SITE FOR RESIDUE SO4 G 307

Chain	Residue
G	ASN34
G	SER37
G	GLY38
G	TYR39
G	GLN64
G	ARG66
G	HOH485

site_id	CC5
Number of Residues	8
Details	BINDING SITE FOR RESIDUE SO4 H 101

Chain	Residue
H	GLU7
H	LYS41
H	ARG42
H	HOH204
H	HOH215
H	HOH217
H	HOH232
H	HOH269

site_id	CC6
Number of Residues	7
Details	BINDING SITE FOR RESIDUE SO4 H 102

Chain	Residue
C	ARG42
C	HOH220
G	ARG96
G	HOH615
H	ARG20
H	TYR35
H	HOH224

site_id	CC7
Number of Residues	9
Details	BINDING SITE FOR RESIDUE SO4 H 103

Chain	Residue
C	PRO2
C	HOH249
C	HOH263
C	HOH273
H	PHE45
H	LYS46
H	ASP50
H	HOH219
H	HOH261

Functional Information from PROSITE/UniProt

site_id	PS00134
Number of Residues	6
Details	TRYPSIN_HIS Serine proteases, trypsin family, histidine active site. VSAAHC

Chain	Residue	Details
A	VAL53-CYS58

site_id	PS00280
Number of Residues	19
Details	BPTI_KUNITZ_1 Pancreatic trypsin inhibitor (Kunitz) family signature. FvyGGCrakrnnFksaedC

Chain	Residue	Details
E	PHE33-CYS51

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI2
Number of Residues	12
Details	Active site: {"description":"Charge relay system","evidences":[{"source":"PROSITE-ProRule","id":"PRU00274","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"27810896","evidenceCode":"ECO:0000305"}]}

Chain

Residue

Details

site_id	SWS_FT_FI4
Number of Residues	4
Details	Binding site: {"evidences":[{"source":"PubMed","id":"11827488","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"25301953","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"27810896","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1H4W","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3L33","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3L3T","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3P92","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3P95","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4U30","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4U32","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5JBT","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

site_id	SWS_FT_FI5
Number of Residues	4
Details	Site: {"description":"Required for specificity","evidences":[{"evidenceCode":"ECO:0000250"}]}

Chain

Residue

Details

site_id	SWS_FT_FI6
Number of Residues	4
Details	Modified residue: {"description":"Sulfotyrosine","evidences":[{"evidenceCode":"ECO:0000250"}]}

Chain

Residue

Details

site_id	SWS_FT_FI7
Number of Residues	200
Details	Domain: {"description":"BPTI/Kunitz inhibitor","evidences":[{"source":"PROSITE-ProRule","id":"PRU00031","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

site_id	SWS_FT_FI8
Number of Residues	4
Details	Site: {"description":"Reactive bond for trypsin"}

Chain

Residue

Details

		Sequence (fasta)
		PDBx/mmCIF
		PDBML format (no-atom)
		PDB format (full)
		Validation report (PDF)
		EDMap 2fo-fc (MTZ)