4Q2K

Bovine alpha chymotrypsin bound to a cyclic peptide inhibitor, 5b

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004252	molecular_function	serine-type endopeptidase activity
A	0005515	molecular_function	protein binding
A	0005576	cellular_component	extracellular region
A	0006508	biological_process	proteolysis
A	0007586	biological_process	digestion
A	0008233	molecular_function	peptidase activity
A	0008236	molecular_function	serine-type peptidase activity
A	0016787	molecular_function	hydrolase activity
A	0097180	cellular_component	serine protease inhibitor complex
A	0097655	molecular_function	serpin family protein binding
B	0004252	molecular_function	serine-type endopeptidase activity
B	0005515	molecular_function	protein binding
B	0005576	cellular_component	extracellular region
B	0006508	biological_process	proteolysis
B	0007586	biological_process	digestion
B	0008233	molecular_function	peptidase activity
B	0008236	molecular_function	serine-type peptidase activity
B	0016787	molecular_function	hydrolase activity
B	0097180	cellular_component	serine protease inhibitor complex
B	0097655	molecular_function	serpin family protein binding
C	0004252	molecular_function	serine-type endopeptidase activity
C	0005515	molecular_function	protein binding
C	0005576	cellular_component	extracellular region
C	0006508	biological_process	proteolysis
C	0007586	biological_process	digestion
C	0008233	molecular_function	peptidase activity
C	0008236	molecular_function	serine-type peptidase activity
C	0016787	molecular_function	hydrolase activity
C	0097180	cellular_component	serine protease inhibitor complex
C	0097655	molecular_function	serpin family protein binding
D	0004252	molecular_function	serine-type endopeptidase activity
D	0005515	molecular_function	protein binding
D	0005576	cellular_component	extracellular region
D	0006508	biological_process	proteolysis
D	0007586	biological_process	digestion
D	0008233	molecular_function	peptidase activity
D	0008236	molecular_function	serine-type peptidase activity
D	0016787	molecular_function	hydrolase activity
D	0097180	cellular_component	serine protease inhibitor complex
D	0097655	molecular_function	serpin family protein binding

Functional Information from PDB Data

site_id	AC1
Number of Residues	12
Details	BINDING SITE FOR RESIDUE 5BF A 301

Chain	Residue
A	CYS191
A	SER218
A	HOH466
A	HOH510
A	MET192
A	GLY193
A	ASP194
A	SER195
A	SER214
A	TRP215
A	GLY216
A	SER217

---

site_id	AC2
Number of Residues	22
Details	BINDING SITE FOR RESIDUE 5BF B 301

Chain	Residue
B	HIS57
B	ILE99
B	LYS175
B	SER190
B	CYS191
B	GLY193
B	SER195
B	SER214
B	TRP215
B	GLY216
B	SER217
B	SER218
B	HOH431
B	HOH447
B	HOH536
B	HOH540
C	ASN18
C	ALA185
C	GLY187
C	THR222
C	SER223
C	HOH466

---

site_id	AC3
Number of Residues	15
Details	BINDING SITE FOR RESIDUE 5BF C 301

Chain	Residue
C	HIS57
C	ASP102
C	LYS175
C	SER190
C	CYS191
C	MET192
C	GLY193
C	ASP194
C	SER195
C	SER214
C	TRP215
C	GLY216
C	SER217
C	SER218
C	HOH408

---

site_id	AC4
Number of Residues	22
Details	BINDING SITE FOR RESIDUE 5BF D 301

Chain	Residue
A	ASN18
A	ALA185
A	SER186
A	THR222
A	SER223
D	HIS57
D	LYS175
D	SER190
D	CYS191
D	MET192
D	GLY193
D	ASP194
D	SER195
D	SER214
D	TRP215
D	GLY216
D	SER217
D	CYS220
D	HOH410
D	HOH411
D	HOH415
D	HOH445

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Functional Information from PROSITE/UniProt

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

Chain	Residue	Details
A	VAL53-CYS58

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

Chain	Residue	Details
A	SER189-VAL200

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Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	12
Details	ACT_SITE: Charge relay system

Chain	Residue	Details
A	HIS57
D	HIS57
D	ASP102
D	SER195
A	ASP102
A	SER195
B	HIS57
B	ASP102
B	SER195
C	HIS57
C	ASP102
C	SER195

---

Catalytic Information from CSA

site_id	MCSA1
Number of Residues	5
Details	M-CSA 387

Chain	Residue	Details
A	HIS57	electrostatic stabiliser, proton shuttle (general acid/base)
A	ASP102	modifies pKa
A	GLY193	electrostatic stabiliser
A	SER195	covalent catalysis
A	GLY196	electrostatic stabiliser

---

site_id	MCSA2
Number of Residues	5
Details	M-CSA 387

Chain	Residue	Details
B	HIS57	electrostatic stabiliser, proton shuttle (general acid/base)
B	ASP102	modifies pKa
B	GLY193	electrostatic stabiliser
B	SER195	covalent catalysis
B	GLY196	electrostatic stabiliser

---

site_id	MCSA3
Number of Residues	5
Details	M-CSA 387

Chain	Residue	Details
C	HIS57	electrostatic stabiliser, proton shuttle (general acid/base)
C	ASP102	modifies pKa
C	GLY193	electrostatic stabiliser
C	SER195	covalent catalysis
C	GLY196	electrostatic stabiliser

---

site_id	MCSA4
Number of Residues	5
Details	M-CSA 387

Chain	Residue	Details
D	HIS57	electrostatic stabiliser, proton shuttle (general acid/base)
D	ASP102	modifies pKa
D	GLY193	electrostatic stabiliser
D	SER195	covalent catalysis
D	GLY196	electrostatic stabiliser

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