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Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

3RU4

Crystal structure of the Bowman-Birk serine protease inhibitor BTCI in complex with trypsin and chymotrypsin

Functional Information from GO Data

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

Functional Information from PDB Data

site_id	AC1
Number of Residues	6
Details	BINDING SITE FOR RESIDUE CA T 300

Chain	Residue
T	GLU67
T	ASN69
T	VAL72
T	GLU77
T	HOH650
T	HOH651

site_id	AC2
Number of Residues	5
Details	BINDING SITE FOR RESIDUE GOL T 1

Chain	Residue
T	ASN174
T	HOH482
T	GOL5
T	ASN97
T	ASN98

site_id	AC3
Number of Residues	7
Details	BINDING SITE FOR RESIDUE GOL T 2

Chain	Residue
D	LYS36
T	CYS225
T	ASN226
T	VAL228
T	SER229
T	HOH323
T	HOH347

site_id	AC4
Number of Residues	6
Details	BINDING SITE FOR RESIDUE GOL T 4

Chain	Residue
D	HOH645
E	LYS177
T	ASN92
T	THR95
T	ASN97
T	HOH357

site_id	AC5
Number of Residues	6
Details	BINDING SITE FOR RESIDUE GOL T 5

Chain	Residue
D	EDO147
T	GOL1
T	THR172
T	SER173
T	HOH317
T	HOH434

site_id	AC6
Number of Residues	5
Details	BINDING SITE FOR RESIDUE GOL T 6

Chain	Residue
T	GLY60
T	ALA82
T	HOH273
T	HOH336
T	HOH356

site_id	AC7
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 T 8

Chain	Residue
D	SER113
D	HOH181
T	PRO147
T	ASP148
T	VAL149
T	LYS151

site_id	AC8
Number of Residues	7
Details	BINDING SITE FOR RESIDUE SO4 T 10

Chain	Residue
D	HOH697
T	PRO168
T	GLY169
T	HOH251
T	HOH379
T	HOH426
T	HOH432

site_id	AC9
Number of Residues	2
Details	BINDING SITE FOR RESIDUE SO4 T 13

Chain	Residue
T	ILE45
T	ASN46

site_id	BC1
Number of Residues	8
Details	BINDING SITE FOR RESIDUE EDO T 239

Chain	Residue
D	PHE39
T	TRP230
T	GLN233
T	THR234
T	HOH444
T	HOH446
T	HOH618
T	HOH641

site_id	BC2
Number of Residues	4
Details	BINDING SITE FOR RESIDUE EDO T 240

Chain	Residue
B	ILE28
T	HIS38
T	TYR146
T	HOH343

site_id	BC3
Number of Residues	4
Details	BINDING SITE FOR RESIDUE EDO T 241

Chain	Residue
T	LYS140
T	SER141
T	SER142
T	HOH362

site_id	BC4
Number of Residues	8
Details	BINDING SITE FOR RESIDUE MRD T 242

Chain	Residue
T	CYS124
T	ALA125
T	ALA127
T	ILE157
T	PHE176
T	LYS223
T	HOH369
T	HOH430

site_id	BC5
Number of Residues	4
Details	BINDING SITE FOR RESIDUE GOL B 3

Chain	Residue
B	VAL37
B	HOH245
T	SER47
T	ALA108

site_id	BC6
Number of Residues	9
Details	BINDING SITE FOR RESIDUE SO4 B 9

Chain	Residue
B	LYS16
B	PRO17
B	CYS18
B	ARG38
B	HIS43
B	SER44
B	HOH623
T	SER107
T	ALA108

site_id	BC7
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 B 12

Chain	Residue
B	ALA50
B	PHE60
D	THR98
D	ILE99
E	LYS175
E	TRP215

site_id	BC8
Number of Residues	8
Details	BINDING SITE FOR RESIDUE SO4 D 7

Chain	Residue
D	HOH608
E	TRP237
D	LYS90
D	ASN91
D	SER92
D	HOH151
D	HOH375
D	HOH390

site_id	BC9
Number of Residues	5
Details	BINDING SITE FOR RESIDUE SO4 D 14

Chain	Residue
D	ILE47
D	ASN48
D	HOH170
D	HOH498
D	HOH695

site_id	CC1
Number of Residues	7
Details	BINDING SITE FOR RESIDUE EDO D 147

Chain	Residue
D	ASN95
D	THR98
D	ASN100
D	HOH645
D	HOH649
D	HOH656
T	GOL5

site_id	CC2
Number of Residues	10
Details	BINDING SITE FOR RESIDUE MRD D 148

Chain	Residue
B	ILE55
D	ASP35
D	PHE41
D	CYS58
D	HOH176
D	HOH203
D	HOH674
T	LYS232
T	ALA236
T	HOH410

site_id	CC3
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 E 11

Chain	Residue
E	PRO152
E	ASP153
E	ARG154
E	HOH659

site_id	CC4
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 E 15

Chain	Residue
E	HOH68
E	ASN167
E	HOH684
T	SER199

site_id	CC5
Number of Residues	5
Details	BINDING SITE FOR RESIDUE EDO E 20

Chain	Residue
E	HOH109
E	HOH119
E	SER164
E	ASN165
E	HOH510

site_id	CC6
Number of Residues	4
Details	BINDING SITE FOR RESIDUE EDO E 21

Chain	Residue
E	ASN236
E	HOH246
E	HOH531
E	HOH585

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
D	VAL53-CYS58
T	VAL51-CYS56

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

Chain	Residue	Details
E	SER189-VAL200
T	ASP186-VAL197

site_id	PS00281
Number of Residues	16
Details	BOWMAN_BIRK Bowman-Birk serine protease inhibitors family signature. CsdvrlnSCHSACKSC

Chain	Residue	Details
B	CYS34-CYS49

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	1
Details	ACT_SITE: Charge relay system

Chain	Residue	Details
E	SER195
D	ASP102
T	SER192

site_id	SWS_FT_FI2
Number of Residues	1
Details	SITE: Reactive bond for chymotrypsin => ECO:0000250

Chain	Residue	Details
B	PHE53
T	ASN69
T	VAL72
T	GLU77
T	ASP186
T	GLN189
T	SER192

Catalytic Information from CSA

site_id	MCSA1
Number of Residues	3
Details	M-CSA 387

Chain	Residue	Details
E	GLY193	electrostatic stabiliser
E	SER195	covalent catalysis
E	GLY196	electrostatic stabiliser

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PDB entries from 2024-11-20

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