1PE6

REFINED X-RAY STRUCTURE OF PAPAIN(DOT)E-64-C COMPLEX AT 2.1-ANGSTROMS RESOLUTION

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0006508	biological_process	proteolysis
A	0008234	molecular_function	cysteine-type peptidase activity

Functional Information from PDB Data

site_id	AC1
Number of Residues	13
Details	BINDING SITE FOR RESIDUE E6C A 213

Chain	Residue
A	GLN19
A	ASP158
A	MOH216
A	HOH232
A	HOH404
A	GLY23
A	SER24
A	CYS25
A	TYR61
A	ASN64
A	GLY65
A	GLY66
A	VAL157

---

site_id	AC2
Number of Residues	3
Details	BINDING SITE FOR RESIDUE MOH A 214

Chain	Residue
A	ARG41
A	THR42
A	HOH283

---

site_id	AC3
Number of Residues	1
Details	BINDING SITE FOR RESIDUE MOH A 215

Chain	Residue
A	GLY23

---

site_id	AC4
Number of Residues	3
Details	BINDING SITE FOR RESIDUE MOH A 216

Chain	Residue
A	VAL110
A	ARG111
A	E6C213

---

site_id	AC5
Number of Residues	3
Details	BINDING SITE FOR RESIDUE MOH A 218

Chain	Residue
A	GLY20
A	HOH231
A	HOH232

---

site_id	AC6
Number of Residues	1
Details	BINDING SITE FOR RESIDUE MOH A 219

Chain	Residue
A	ARG8

---

site_id	AC7
Number of Residues	2
Details	BINDING SITE FOR RESIDUE MOH A 220

Chain	Residue
A	ARG41
A	LYS211

---

site_id	AC8
Number of Residues	3
Details	BINDING SITE FOR RESIDUE MOH A 221

Chain	Residue
A	ILE148
A	ASN169
A	LYS190

---

site_id	AC9
Number of Residues	1
Details	BINDING SITE FOR RESIDUE MOH A 222

Chain	Residue
A	LEU45

---

site_id	BC1
Number of Residues	2
Details	BINDING SITE FOR RESIDUE MOH A 223

Chain	Residue
A	TYR78
A	HOH259

---

site_id	BC2
Number of Residues	3
Details	BINDING SITE FOR RESIDUE MOH A 224

Chain	Residue
A	ASN127
A	HOH230
A	HOH292

---

site_id	BC3
Number of Residues	4
Details	BINDING SITE FOR RESIDUE MOH A 225

Chain	Residue
A	LYS100
A	TRP177
A	THR179
A	GLY180

---

site_id	BC4
Number of Residues	1
Details	BINDING SITE FOR RESIDUE MOH A 226

Chain	Residue
A	VAL133

---

Functional Information from PROSITE/UniProt

site_id	PS00139
Number of Residues	12
Details	THIOL_PROTEASE_CYS Eukaryotic thiol (cysteine) proteases cysteine active site. QGsCGSCWAfSA

Chain	Residue	Details
A	GLN19-ALA30

---

site_id	PS00639
Number of Residues	11
Details	THIOL_PROTEASE_HIS Eukaryotic thiol (cysteine) proteases histidine active site. VDHAVAAVGYG

Chain	Residue	Details
A	VAL157-GLY167

---

site_id	PS00640
Number of Residues	20
Details	THIOL_PROTEASE_ASN Eukaryotic thiol (cysteine) proteases asparagine active site. YILiKNSWgtgWGenGYIrI

Chain	Residue	Details
A	TYR170-ILE189

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	1
Details	Active site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU10088","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"5681232","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"6502713","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"952885","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"1860874","evidenceCode":"ECO:0000305"},{"source":"PDB","id":"1PAD","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"9PAP","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	1
Details	Active site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU10089","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"6502713","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"952885","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1PAD","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"9PAP","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	1
Details	Active site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU10090","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"5681232","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"6502713","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"952885","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1PAD","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"9PAP","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
Number of Residues	1
Details	Binding site: {"description":"covalent","evidences":[{"source":"PubMed","id":"8416808","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1POP","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

Catalytic Information from CSA

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

Chain	Residue	Details
A	ASN175
A	CYS25
A	HIS159

---

site_id	CSA2
Number of Residues	3
Details	Annotated By Reference To The Literature 1pad

Chain	Residue	Details
A	GLN19
A	CYS25
A	HIS159

---

site_id	CSA3
Number of Residues	3
Details	Annotated By Reference To The Literature 1pad

Chain	Residue	Details
A	ASN175
A	GLN19
A	HIS159

---

site_id	MCSA1
Number of Residues	4
Details	M-CSA 174

Chain	Residue	Details
A	GLN19	electrostatic stabiliser, hydrogen bond donor
A	CYS25	electrostatic stabiliser
A	HIS159	electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
A	ASN175	activator, electrostatic stabiliser, hydrogen bond acceptor

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