1TM1

CRYSTAL STRUCTURE OF THE COMPLEX OF SUBTILISIN BPN' WITH CHYMOTRYPSIN INHIBITOR 2

Functional Information from GO Data

Chain	GOid	namespace	contents
E	0004252	molecular_function	serine-type endopeptidase activity
E	0006508	biological_process	proteolysis
E	0008236	molecular_function	serine-type peptidase activity
I	0004867	molecular_function	serine-type endopeptidase inhibitor activity
I	0009611	biological_process	response to wounding

Functional Information from PDB Data

site_id	AC1
Number of Residues	6
Details	BINDING SITE FOR RESIDUE CA E 520

Chain	Residue
E	GLN2
E	ASP41
E	LEU75
E	ASN77
E	ILE79
E	VAL81

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site_id	AC2
Number of Residues	5
Details	BINDING SITE FOR RESIDUE NA E 521

Chain	Residue
E	HOH560
E	HOH664
E	GLY169
E	TYR171
E	VAL174

---

site_id	AC3
Number of Residues	15
Details	BINDING SITE FOR RESIDUE CIT E 522

Chain	Residue
E	ALA1
E	TYR21
E	LYS237
E	HIS238
E	HIS238
E	ASN240
E	TRP241
E	HIS276
E	HIS276
E	CIT523
E	HOH556
E	HOH610
E	HOH645
E	HOH844
E	HOH932

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site_id	AC4
Number of Residues	13
Details	BINDING SITE FOR RESIDUE CIT E 523

Chain	Residue
E	TRP241
E	GLN245
E	HIS276
E	HIS276
E	CIT522
E	HOH588
E	HOH610
E	HOH753
E	HOH829
E	HOH844
E	HOH916
E	HOH932
E	HOH933

---

site_id	AC5
Number of Residues	14
Details	BINDING SITE FOR RESIDUE CIT E 524

Chain	Residue
E	PRO172
E	GLY211
E	LYS213
E	ARG247
E	HOH563
E	HOH589
E	HOH614
E	HOH648
E	HOH712
E	HOH738
E	HOH800
E	HOH851
E	HOH864
E	HOH887

---

site_id	AC6
Number of Residues	6
Details	BINDING SITE FOR RESIDUE 1PE E 525

Chain	Residue
E	HIS17
E	THR22
E	ASN76
E	ASN76
E	HOH840
E	HOH913

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site_id	AC7
Number of Residues	4
Details	BINDING SITE FOR RESIDUE 1PE E 526

Chain	Residue
E	SER145
E	1PE527
E	HOH689
E	HOH790

---

site_id	AC8
Number of Residues	6
Details	BINDING SITE FOR RESIDUE 1PE E 527

Chain	Residue
E	ILE115
E	ASN118
E	MET119
E	SER145
E	1PE526
E	HOH790

---

site_id	AC9
Number of Residues	5
Details	BINDING SITE FOR RESIDUE 1PE E 528

Chain	Residue
E	SER37
E	VAL44
E	ALA45
E	GLY47
E	PHE58

---

Functional Information from PROSITE/UniProt

site_id	PS00136
Number of Residues	12
Details	SUBTILASE_ASP Serine proteases, subtilase family, aspartic acid active site. VAVIDSGIdssH

Chain	Residue	Details
E	VAL28-HIS39

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site_id	PS00137
Number of Residues	11
Details	SUBTILASE_HIS Serine proteases, subtilase family, histidine active site. HGThVAGtVAA

Chain	Residue	Details
E	HIS64-ALA74

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site_id	PS00138
Number of Residues	11
Details	SUBTILASE_SER Serine proteases, subtilase family, serine active site. GTSmAsPhVAG

Chain	Residue	Details
E	GLY219-GLY229

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site_id	PS00285
Number of Residues	12
Details	POTATO_INHIBITOR Potato inhibitor I family signature. WPELVGksVeeA

Chain	Residue	Details
I	TRP24-ALA35

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Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	3
Details	ACT_SITE: Charge relay system => ECO:0000255|PROSITE-ProRule:PRU01240, ECO:0000269|PubMed:5249818

Chain	Residue	Details
E	ASP32
E	HIS64
E	SER221

---

site_id	SWS_FT_FI2
Number of Residues	9
Details	BINDING:

Chain	Residue	Details
E	GLN2
E	ASP41
E	ASN77
E	ILE79
E	VAL81
E	GLY169
E	TYR171
E	VAL174
E	LEU75

---

Catalytic Information from CSA

site_id	MCSA1
Number of Residues	4
Details	M-CSA 723

Chain	Residue	Details
E	ASP32	electrostatic interaction, electrostatic stabiliser
E	HIS64	proton acceptor, proton donor
E	ASN155	electrostatic interaction, electrostatic stabiliser
E	SER221	nucleofuge, nucleophile, proton acceptor, proton donor

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