8EST

REACTION OF PORCINE PANCREATIC ELASTASE WITH 7-SUBSTITUTED 3-ALKOXY-4-CHLOROISOCOUMARINS: DESIGN OF POTENT INHIBITORS USING THE CRYSTAL STRUCTURE OF THE COMPLEX FORMED WITH 4-CHLORO-3-ETHOXY-7-GUANIDINO-ISOCOUMARIN

Functional Information from GO Data

Chain	GOid	namespace	contents
E	0004252	molecular_function	serine-type endopeptidase activity
E	0005515	molecular_function	protein binding
E	0005576	cellular_component	extracellular region
E	0005615	cellular_component	extracellular space
E	0006508	biological_process	proteolysis
E	0008236	molecular_function	serine-type peptidase activity
E	0046872	molecular_function	metal ion binding

Functional Information from PDB Data

site_id	AC1
Number of Residues	7
Details	BINDING SITE FOR RESIDUE SO4 E 247

Chain	Residue
E	HOH534
E	HOH579
E	GLY127
E	ARG145
E	ARG230
E	SER232
E	ALA233

---

site_id	AC2
Number of Residues	6
Details	BINDING SITE FOR RESIDUE CA E 248

Chain	Residue
E	GLU70
E	ASN72
E	GLN75
E	ASN77
E	GLU80
E	HOH327

---

site_id	AC3
Number of Residues	11
Details	BINDING SITE FOR RESIDUE GIS E 269

Chain	Residue
E	THR41
E	CYS42
E	ALA55
E	HIS57
E	CYS58
E	CYS191
E	GLN192
E	SER195
E	GLY196
E	SER214
E	HOH628

---

site_id	CAT
Number of Residues	4
Details	catalytic site

Chain	Residue
E	HIS57
E	ASP102
E	SER195
E	SER214

---

Functional Information from PROSITE/UniProt

site_id	PS00134
Number of Residues	6
Details	TRYPSIN_HIS Serine proteases, trypsin family, histidine active site. MTAAHC

Chain	Residue	Details
E	MET53-CYS58

---

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

Chain	Residue	Details
E	SER189-HIS200

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	1
Details	ACT_SITE: Charge relay system => ECO:0000269|PubMed:4578945, ECO:0000269|PubMed:5415110

Chain	Residue	Details
E	HIS57

---

site_id	SWS_FT_FI2
Number of Residues	2
Details	ACT_SITE: Charge relay system => ECO:0000269|PubMed:5415110

Chain	Residue	Details
E	ASP102
E	SER195

---

site_id	SWS_FT_FI3
Number of Residues	4
Details	BINDING: BINDING => ECO:0000269|PubMed:7656008, ECO:0007744|PDB:1ELA, ECO:0007744|PDB:1ELB, ECO:0007744|PDB:1ELC

Chain	Residue	Details
E	GLU70
E	ASN72
E	GLN75
E	GLU80

---

Catalytic Information from CSA

site_id	CSA1
Number of Residues	2
Details	Annotated By Reference To The Literature 1a0j

Chain	Residue	Details
E	ASP102
E	HIS57

---

site_id	CSA2
Number of Residues	2
Details	Annotated By Reference To The Literature 1a0j

Chain	Residue	Details
E	SER195
E	GLY196

---

site_id	CSA3
Number of Residues	2
Details	Annotated By Reference To The Literature 1a0j

Chain	Residue	Details
E	SER195
E	GLY193

---

site_id	CSA4
Number of Residues	3
Details	Annotated By Reference To The Literature 1a0j

Chain	Residue	Details
E	ASP102
E	SER195
E	HIS57

---

site_id	CSA5
Number of Residues	4
Details	Annotated By Reference To The Literature 1a0j

Chain	Residue	Details
E	ASP102
E	SER195
E	HIS57
E	GLY196

---

site_id	CSA6
Number of Residues	5
Details	Annotated By Reference To The Literature 1a0j

Chain	Residue	Details
E	ASP102
E	SER195
E	GLY193
E	HIS57
E	SER214

---

site_id	CSA7
Number of Residues	4
Details	Annotated By Reference To The Literature 1a0j

Chain	Residue	Details
E	ASP102
E	SER195
E	GLY193
E	HIS57

---