4ABA

Fragments bound to bovine trypsin for the SAMPL challenge

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004175	molecular_function	endopeptidase activity
A	0004252	molecular_function	serine-type endopeptidase activity
A	0005515	molecular_function	protein binding
A	0005576	cellular_component	extracellular region
A	0005615	cellular_component	extracellular space
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	0046872	molecular_function	metal ion binding
A	0097180	cellular_component	serine protease inhibitor complex
A	0097655	molecular_function	serpin family protein binding

Functional Information from PDB Data

site_id	AC1
Number of Residues	7
Details	BINDING SITE FOR RESIDUE SO4 A 1246

Chain	Residue
A	LYS169
A	PRO173
A	GLY174
A	HOH2205
A	HOH2280
A	HOH2286
A	HOH2296

---

site_id	AC2
Number of Residues	9
Details	BINDING SITE FOR RESIDUE SO4 A 1247

Chain	Residue
A	LEU99
A	LYS159
A	GLN175
A	DMS1255
A	HOH2292
A	HOH2354
A	HOH2357
A	ASN97
A	THR98

---

site_id	AC3
Number of Residues	7
Details	BINDING SITE FOR RESIDUE SO4 A 1248

Chain	Residue
A	HIS57
A	GLN192
A	GLY193
A	SER195
A	SW11256
A	HOH2058
A	HOH2327

---

site_id	AC4
Number of Residues	6
Details	BINDING SITE FOR RESIDUE CA A 1249

Chain	Residue
A	GLU70
A	ASN72
A	VAL75
A	GLU80
A	HOH2122
A	HOH2123

---

site_id	AC5
Number of Residues	6
Details	BINDING SITE FOR RESIDUE EDO A 1250

Chain	Residue
A	VAL76
A	PHE82
A	HOH2150
A	HOH2152
A	HOH2355
A	HOH2356

---

site_id	AC6
Number of Residues	8
Details	BINDING SITE FOR RESIDUE EDO A 1251

Chain	Residue
A	ARG66
A	ILE73
A	VAL76
A	VAL90
A	HIS91
A	PRO92
A	HOH2123
A	HOH2166

---

site_id	AC7
Number of Residues	8
Details	BINDING SITE FOR RESIDUE EDO A 1252

Chain	Residue
A	TYR39
A	HIS40
A	ILE73
A	ASN74
A	ILE89
A	VAL90
A	HOH2047
A	HOH2163

---

site_id	AC8
Number of Residues	8
Details	BINDING SITE FOR RESIDUE EDO A 1253

Chain	Residue
A	CYS128
A	ALA129
A	PHE181
A	GLN210
A	LYS230
A	HOH2223
A	HOH2272
A	HOH2326

---

site_id	AC9
Number of Residues	5
Details	BINDING SITE FOR RESIDUE DMS A 1254

Chain	Residue
A	ASN95
A	SER96
A	ASN97
A	HOH2170
A	HOH2356

---

site_id	BC1
Number of Residues	10
Details	BINDING SITE FOR RESIDUE DMS A 1255

Chain	Residue
A	TYR20
A	CYS22
A	THR26
A	ASN97
A	GLN175
A	SO41247
A	HOH2033
A	HOH2182
A	HOH2292
A	HOH2357

---

site_id	BC2
Number of Residues	11
Details	BINDING SITE FOR RESIDUE SW1 A 1256

Chain	Residue
A	ASP189
A	SER190
A	GLN192
A	SER195
A	SER202
A	VAL213
A	GLY216
A	GLY219
A	SO41248
A	HOH2287
A	HOH2331

---

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

Chain	Residue	Details
A	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

---