4CRE

Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004252	molecular_function	serine-type endopeptidase activity
A	0006508	biological_process	proteolysis

Functional Information from PDB Data

site_id	AC1
Number of Residues	11
Details	BINDING SITE FOR RESIDUE MVN A 1476

Chain	Residue
A	ASP189
A	VAL227
A	TYR228
A	ALA190
A	SER195
A	SER214
A	TRP215
A	GLY216
A	GLY218
A	CYS219
A	GLY226

---

site_id	AC2
Number of Residues	7
Details	BINDING SITE FOR RESIDUE SO4 A 1477

Chain	Residue
A	THR20
A	ALA21
A	GLN48
A	GLN86
A	HOH2007
A	HOH2223
A	HOH2285

---

site_id	AC3
Number of Residues	5
Details	BINDING SITE FOR RESIDUE SO4 A 1478

Chain	Residue
A	LYS202
A	TRP203
A	HOH2023
A	HOH2024
A	HOH2257

---

site_id	AC4
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 A 1479

Chain	Residue
A	LYS127
A	LYS127
A	LYS127
A	ARG130
A	ARG130
A	ARG130

---

site_id	AC5
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 A 1480

Chain	Residue
A	HIS91
A	TRP237
A	HOH2161
A	HOH2168
A	HOH2247
A	HOH2276

---

site_id	AC6
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 A 1481

Chain	Residue
A	HIS57
A	LYS192
A	GLY193
A	SER195
A	HOH2071
A	HOH2087

---

site_id	AC7
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 A 1482

Chain	Residue
A	ASN113
A	TYR143
A	ARG147
A	LYS149
A	LYS192
A	HOH2189

---

site_id	AC8
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 A 1483

Chain	Residue
A	TYR184
A	ARG185
A	GLU186
A	HOH2250

---

site_id	AC9
Number of Residues	7
Details	BINDING SITE FOR RESIDUE SO4 A 1484

Chain	Residue
A	PHE83
A	ASN113
A	GLN118
A	ARG147
A	HOH2139
A	HOH2190
A	HOH2192

---

Functional Information from PROSITE/UniProt

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

Chain	Residue	Details
A	LEU53-CYS58

---

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

Chain	Residue	Details
A	ASP189-SER198

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	235
Details	Domain: {"description":"Peptidase S1","evidences":[{"source":"PROSITE-ProRule","id":"PRU00274","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	3
Details	Active site: {"description":"Charge relay system"}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	3
Details	Binding site: {}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
Number of Residues	1
Details	Glycosylation: {"description":"N-linked (GlcNAc...) (complex) asparagine","evidences":[{"source":"PubMed","id":"16335952","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"19159218","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"25092234","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI5
Number of Residues	1
Details	Glycosylation: {"description":"N-linked (GlcNAc...) (complex) asparagine","evidences":[{"source":"PubMed","id":"16335952","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"19159218","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"1998667","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"25092234","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---