4CRF

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	4
Details	BINDING SITE FOR RESIDUE GOL A 1435

Chain	Residue
A	PHE83
A	ASN113
A	GLN118
A	LYS192

---

site_id	AC2
Number of Residues	2
Details	BINDING SITE FOR RESIDUE GOL A 1436

Chain	Residue
A	ARG37
A	R9B1438

---

site_id	AC3
Number of Residues	6
Details	BINDING SITE FOR RESIDUE GOL A 1437

Chain	Residue
A	R9B1438
A	HOH2054
A	HOH2086
A	ALA115
A	SER214
A	TRP215

---

site_id	AC4
Number of Residues	23
Details	BINDING SITE FOR RESIDUE R9B A 1438

Chain	Residue
A	HIS38
A	LEU39
A	HIS57
A	TYR143
A	ILE151
A	ASP189
A	ALA190
A	CYS191
A	LYS192
A	GLY193
A	ASP194
A	SER195
A	THR213
A	SER214
A	TRP215
A	GLY216
A	GLY218
A	CYS219
A	VAL227
A	GOL1436
A	GOL1437
A	HOH2017
A	HOH2019

---

site_id	AC5
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 A 1439

Chain	Residue
A	THR20
A	ALA21
A	GLN48
A	GLN86

---

site_id	AC6
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 A 1440

Chain	Residue
A	LYS202
A	TRP203
A	HOH2009
A	HOH2010

---

site_id	AC7
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 A 1441

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

---

site_id	AC8
Number of Residues	5
Details	BINDING SITE FOR RESIDUE SO4 A 1442

Chain	Residue
A	GLY25
A	TRP27
A	PRO28
A	ILE71
A	SER117

---

site_id	AC9
Number of Residues	5
Details	BINDING SITE FOR RESIDUE CL A 1443

Chain	Residue
A	GLU76
A	TYR172
A	GLY173
A	HIS174
A	ARG224

---

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

---