6F1F

The methylene thioacetal BPTI (Bovine Pancreatic Trypsin Inhibitor) mutant structure

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004867	molecular_function	serine-type endopeptidase inhibitor activity
B	0004867	molecular_function	serine-type endopeptidase inhibitor activity
C	0004867	molecular_function	serine-type endopeptidase inhibitor activity
D	0004867	molecular_function	serine-type endopeptidase inhibitor activity
E	0004867	molecular_function	serine-type endopeptidase inhibitor activity

Functional Information from PDB Data

site_id	AC1
Number of Residues	5
Details	binding site for residue SO4 A 101

Chain	Residue
A	GLU7
A	ARG42
A	HOH205
A	HOH210
A	HOH227

---

site_id	AC2
Number of Residues	9
Details	binding site for residue SO4 A 102

Chain	Residue
A	HOH202
B	PRO9
B	TYR10
B	THR11
B	GLY12
A	TYR10
A	ARG39
A	LYS41
A	HOH201

---

site_id	AC3
Number of Residues	6
Details	binding site for residue SO4 A 103

Chain	Residue
A	TYR21
A	SER47
A	ALA48
A	ALA48
A	GLU49
C	LYS46

---

site_id	AC4
Number of Residues	6
Details	binding site for residue SO4 A 104

Chain	Residue
A	ARG42
A	GOL106
A	HOH203
A	HOH214
C	ARG1
C	GLY57

---

site_id	AC5
Number of Residues	6
Details	binding site for residue SO4 A 105

Chain	Residue
A	ILE18
A	ARG20
A	LYS46
A	HOH204
A	HOH235
B	ILE19

---

site_id	AC6
Number of Residues	11
Details	binding site for residue GOL A 106

Chain	Residue
A	PRO2
A	ASP3
A	SO4104
A	HOH203
A	HOH214
A	HOH233
C	ARG1
C	PRO2
C	ASP3
C	SO4104
C	HOH230

---

site_id	AC7
Number of Residues	5
Details	binding site for residue SO4 B 101

Chain	Residue
B	ASP3
B	GLU7
B	ARG42
B	HOH205
B	HOH228

---

site_id	AC8
Number of Residues	3
Details	binding site for residue SO4 B 102

Chain	Residue
B	ARG20
B	HOH207
E	ILE19

---

site_id	AC9
Number of Residues	5
Details	binding site for residue SO4 B 103

Chain	Residue
B	ARG42
B	GOL107
B	HOH202
B	HOH202
D	ARG1

---

site_id	AD1
Number of Residues	7
Details	binding site for residue SO4 B 104

Chain	Residue
A	ARG17
B	ARG17
B	HOH201
B	HOH211
B	HOH212
B	HOH226
B	HOH234

---

site_id	AD2
Number of Residues	2
Details	binding site for residue SO4 B 105

Chain	Residue
A	ARG39
B	PRO8

---

site_id	AD3
Number of Residues	5
Details	binding site for residue SO4 B 106

Chain	Residue
B	SMC14
B	CYS38
B	HOH213
E	PRO9
E	PHE33

---

site_id	AD4
Number of Residues	9
Details	binding site for residue GOL B 107

Chain	Residue
B	PRO2
B	ASP3
B	SO4103
B	HOH202
B	HOH220
D	PRO2
D	ASP3
D	SO4102
D	HOH222

---

site_id	AD5
Number of Residues	4
Details	binding site for residue SO4 C 101

Chain	Residue
C	GLU7
C	ARG42
C	HOH202
C	HOH204

---

site_id	AD6
Number of Residues	4
Details	binding site for residue SO4 C 102

Chain	Residue
C	ILE18
C	ARG20
C	HOH207
C	HOH218

---

site_id	AD7
Number of Residues	13
Details	binding site for residue SO4 C 103

Chain	Residue
D	LYS46
A	LYS46
B	TYR21
B	SER47
B	ALA48
B	GLU49
C	TYR21
C	SER47
C	ALA48
C	GLU49
C	HOH201
C	HOH227
C	HOH228

---

site_id	AD8
Number of Residues	3
Details	binding site for residue SO4 C 104

Chain	Residue
A	ARG1
A	GOL106
C	ARG42

---

site_id	AD9
Number of Residues	5
Details	binding site for residue SO4 C 105

Chain	Residue
A	PHE22
A	THR32
C	SMC14
C	CYS38
C	ARG39

---

site_id	AE1
Number of Residues	8
Details	binding site for residue GOL C 106

Chain	Residue
C	CYS5
C	LEU6
C	LEU6
C	GLU7
C	TYR23
C	ASN24
C	ALA25
C	HOH209

---

site_id	AE2
Number of Residues	4
Details	binding site for residue SO4 D 101

Chain	Residue
D	GLU7
D	ARG42
D	HOH203
D	HOH207

---

site_id	AE3
Number of Residues	4
Details	binding site for residue SO4 D 102

Chain	Residue
B	ARG1
B	PRO2
B	GOL107
D	ARG42

---

site_id	AE4
Number of Residues	4
Details	binding site for residue SO4 D 103

Chain	Residue
C	HOH221
D	ARG20
D	LYS46
D	HOH204

---

site_id	AE5
Number of Residues	11
Details	binding site for residue SO4 D 104

Chain	Residue
B	LYS46
D	TYR21
D	SER47
D	ALA48
D	GLU49
D	HOH202
E	TYR21
E	LYS46
E	SER47
E	ALA48
E	GLU49

---

site_id	AE6
Number of Residues	3
Details	binding site for residue SO4 E 101

Chain	Residue
E	GLU7
E	ARG42
E	HOH202

---

site_id	AE7
Number of Residues	3
Details	binding site for residue SO4 E 102

Chain	Residue
E	ARG1
E	ARG42
E	GOL104

---

site_id	AE8
Number of Residues	3
Details	binding site for residue SO4 E 103

Chain	Residue
E	ILE18
E	ARG20
E	HOH201

---

site_id	AE9
Number of Residues	5
Details	binding site for residue GOL E 104

Chain	Residue
E	PRO2
E	PRO2
E	ASP3
E	SO4102
E	HOH219

---

Functional Information from PROSITE/UniProt

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

Chain	Residue	Details
A	PHE33-CYS51

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	5
Details	SITE: Reactive bond for trypsin

Chain	Residue	Details
A	LYS15
B	LYS15
C	LYS15
D	LYS15
E	LYS15

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