2FI3

Crystal structure of a BPTI variant (Cys14->Ser, Cys38->Ser) in complex with trypsin

Functional Information from GO Data

Chain	GOid	namespace	contents
E	0004175	molecular_function	endopeptidase activity
E	0004252	molecular_function	serine-type endopeptidase activity
E	0005515	molecular_function	protein binding
E	0005576	cellular_component	extracellular region
E	0005615	cellular_component	extracellular space
E	0006508	biological_process	proteolysis
E	0007586	biological_process	digestion
E	0008233	molecular_function	peptidase activity
E	0008236	molecular_function	serine-type peptidase activity
E	0016787	molecular_function	hydrolase activity
E	0046872	molecular_function	metal ion binding
E	0097180	cellular_component	serine protease inhibitor complex
E	0097655	molecular_function	serpin family protein binding
I	0004867	molecular_function	serine-type endopeptidase inhibitor activity

Functional Information from PDB Data

site_id	AC1
Number of Residues	2
Details	BINDING SITE FOR RESIDUE NA E 2001

Chain	Residue
E	ASP71
E	GLU77

---

site_id	AC2
Number of Residues	6
Details	BINDING SITE FOR RESIDUE CA E 2002

Chain	Residue
E	GLU70
E	ASN72
E	VAL75
E	GLU80
E	HOH2025
E	HOH2056

---

site_id	AC3
Number of Residues	6
Details	BINDING SITE FOR RESIDUE CA I 2003

Chain	Residue
I	GLN31
I	THR32
I	THR32
I	HOH907
I	HOH907
I	GLN31

---

site_id	AC4
Number of Residues	8
Details	BINDING SITE FOR RESIDUE SO4 I 2004

Chain	Residue
I	GLU7
I	ARG42
I	HOH138
I	HOH524
I	HOH733
I	HOH819
I	HOH839
I	HOH872

---

site_id	AC5
Number of Residues	8
Details	BINDING SITE FOR RESIDUE SO4 I 2005

Chain	Residue
I	ARG20
I	TYR35
I	GLY37
I	ALA40
I	HOH717
I	HOH736
I	HOH766
I	HOH864

---

site_id	AC6
Number of Residues	9
Details	BINDING SITE FOR RESIDUE SO4 I 2006

Chain	Residue
E	LYS87
E	LYS107
E	HOH2059
E	HOH2075
E	HOH2124
E	HOH2177
I	ARG1
I	ARG42
I	HOH881

---

site_id	AC7
Number of Residues	9
Details	BINDING SITE FOR RESIDUE SO4 I 2007

Chain	Residue
E	GLN50
E	LYS107
E	SER164
E	ASP165
E	SER166
E	HOH2091
E	HOH2125
E	HOH2139
I	ARG1

---

site_id	AC8
Number of Residues	5
Details	BINDING SITE FOR RESIDUE SO4 I 2008

Chain	Residue
I	TYR10
I	THR11
I	GLY12
I	HOH430
I	HOH653

---

site_id	AC9
Number of Residues	5
Details	BINDING SITE FOR RESIDUE SO4 I 2009

Chain	Residue
E	LYS109
E	SER110
E	ALA111
E	HOH2041
I	ARG1

---

site_id	BC1
Number of Residues	5
Details	BINDING SITE FOR RESIDUE SO4 E 2010

Chain	Residue
E	SER61
E	HOH2121
E	HOH2149
I	LYS46
I	LYS46

---

site_id	BC2
Number of Residues	5
Details	BINDING SITE FOR RESIDUE SO4 E 2011

Chain	Residue
E	LYS169
E	PRO173
E	GLY174
E	HOH2051
E	HOH2169

---

site_id	BC3
Number of Residues	5
Details	BINDING SITE FOR RESIDUE EDO E 1001

Chain	Residue
E	ALA129
E	PHE181
E	GLN210
E	LYS230
E	HOH2024

---

site_id	BC4
Number of Residues	3
Details	BINDING SITE FOR RESIDUE EDO E 1002

Chain	Residue
E	TYR20
E	CYS22
E	THR26

---

site_id	BC5
Number of Residues	3
Details	BINDING SITE FOR RESIDUE EDO E 1003

Chain	Residue
E	ASN95
E	THR98
E	ASN100

---

site_id	BC6
Number of Residues	1
Details	BINDING SITE FOR RESIDUE EDO E 1004

Chain	Residue
E	ASN48

---

site_id	BC7
Number of Residues	3
Details	BINDING SITE FOR RESIDUE EDO E 1005

Chain	Residue
E	ASN97
E	LEU99
E	GLN175

---

site_id	BC8
Number of Residues	4
Details	BINDING SITE FOR RESIDUE EDO E 1006

Chain	Residue
E	ASP153
E	VAL154
E	LYS156
E	HOH2081

---

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
E	VAL53-CYS58

---

site_id	PS00135
Number of Residues	12
Details	TRYPSIN_SER Serine proteases, trypsin family, serine active site. DScqGDSGGPVV

Chain	Residue	Details
E	ASP189-VAL200

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	220
Details	Domain: {"description":"Peptidase S1","evidences":[{"source":"PROSITE-ProRule","id":"PRU00274","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	3
Details	Active site: {"description":"Charge relay system"}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	7
Details	Binding site: {}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
Number of Residues	50
Details	Domain: {"description":"BPTI/Kunitz inhibitor","evidences":[{"source":"PROSITE-ProRule","id":"PRU00031","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI5
Number of Residues	1
Details	Site: {"description":"Reactive bond for trypsin"}

Chain

Residue

Details

---

Catalytic Information from CSA

site_id	CSA1
Number of Residues	2
Details	Annotated By Reference To The Literature 1a0j

Chain	Residue	Details
E	ASP102
E	HIS57

---

site_id	CSA2
Number of Residues	2
Details	Annotated By Reference To The Literature 1a0j

Chain	Residue	Details
E	SER195
E	GLY196

---

site_id	CSA3
Number of Residues	2
Details	Annotated By Reference To The Literature 1a0j

Chain	Residue	Details
E	SER195
E	GLY193

---

site_id	CSA4
Number of Residues	3
Details	Annotated By Reference To The Literature 1a0j

Chain	Residue	Details
E	ASP102
E	SER195
E	HIS57

---

site_id	CSA5
Number of Residues	4
Details	Annotated By Reference To The Literature 1a0j

Chain	Residue	Details
E	ASP102
E	SER195
E	GLY193
E	HIS57

---

site_id	CSA6
Number of Residues	4
Details	Annotated By Reference To The Literature 1a0j

Chain	Residue	Details
E	ASP102
E	SER195
E	HIS57
E	GLY196

---