1TO2

crystal structure of the complex of subtilisin BPN' with chymotrypsin inhibitor 2 M59K, in pH 9 cryosoak

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 450

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 451

Chain	Residue
E	HOH489
E	HOH592
E	GLY169
E	TYR171
E	VAL174

---

site_id	AC3
Number of Residues	15
Details	BINDING SITE FOR RESIDUE CIT E 452

Chain	Residue
E	ALA1
E	TYR21
E	LYS237
E	HIS238
E	HIS238
E	ASN240
E	TRP241
E	HIS276
E	HIS276
E	CIT453
E	HOH485
E	HOH541
E	HOH574
E	HOH634
E	HOH792

---

site_id	AC4
Number of Residues	15
Details	BINDING SITE FOR RESIDUE CIT E 453

Chain	Residue
E	TRP241
E	GLN245
E	HIS276
E	HIS276
E	CIT452
E	HOH541
E	HOH634
E	HOH679
E	HOH774
E	HOH778
E	HOH781
E	HOH784
E	HOH791
E	HOH792
E	HOH793

---

site_id	AC5
Number of Residues	5
Details	BINDING SITE FOR RESIDUE 15P E 454

Chain	Residue
E	HIS17
E	THR22
E	ASN76
E	ASN76
E	HOH594

---

site_id	AC6
Number of Residues	6
Details	BINDING SITE FOR RESIDUE 15P E 455

Chain	Residue
E	ILE115
E	ASN118
E	MET119
E	SER145
E	HOH617
E	HOH794

---

site_id	AC7
Number of Residues	5
Details	BINDING SITE FOR RESIDUE 15P E 456

Chain	Residue
E	SER37
E	VAL44
E	ALA45
E	GLY47
E	HOH795

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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

---

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	LEU75
E	ASN77
E	ILE79
E	VAL81
E	GLY169
E	TYR171
E	VAL174

---

Catalytic Information from CSA

site_id	CSA1
Number of Residues	3
Details	Annotated By Reference To The Literature 1sca

Chain	Residue	Details
E	SER221
E	HIS64
E	ASP32

---

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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