1C4U

SELECTIVE NON ELECTROPHILIC THROMBIN INHIBITORS WITH CYCLOHEXYL MOIETIES.

Functional Information from GO Data

Chain	GOid	namespace	contents
1	0004252	molecular_function	serine-type endopeptidase activity
1	0005576	cellular_component	extracellular region
1	0006508	biological_process	proteolysis
1	0007596	biological_process	blood coagulation
2	0004252	molecular_function	serine-type endopeptidase activity
2	0005509	molecular_function	calcium ion binding
2	0006508	biological_process	proteolysis
2	0007596	biological_process	blood coagulation

Functional Information from PDB Data

site_id	AC1
Number of Residues	3
Details	BINDING SITE FOR RESIDUE NA 2 550

Chain	Residue
2	ARG221
2	LYS224
2	HOH522

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site_id	AC2
Number of Residues	16
Details	BINDING SITE FOR RESIDUE IH1 2 370

Chain	Residue
2	GLU97
2	LEU99
2	ILE174
2	ASP189
2	ALA190
2	SER195
2	SER214
2	TRP215
2	GLY216
2	GLU217
2	GLY219
2	GLY226
2	HOH534
2	HIS57
2	TYR60
2	TRP60

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site_id	AC3
Number of Residues	12
Details	BINDING SITE FOR CHAIN 3 OF PROTEIN (HIRUGEN)

Chain	Residue
2	GLN38
2	LEU40
2	ARG67
2	ARG73
2	THR74
2	ARG75
2	ARG75
2	TYR76
2	LYS81
2	ILE82
3	HOH430
3	HOH525

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site_id	CAT
Number of Residues	3
Details	ACTIVE SITE.

Chain	Residue
2	HIS57
2	ASP102
2	SER195

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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
2	LEU53-CYS58

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

Chain	Residue	Details
2	ASP189-VAL200

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Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	22
Details	Region: {"description":"High affinity receptor-binding region which is also known as the TP508 peptide"}

Chain

Residue

Details

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

Chain

Residue

Details

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site_id	SWS_FT_FI3
Number of Residues	1
Details	Glycosylation: {"description":"N-linked (GlcNAc...) (complex) asparagine","evidences":[{"source":"PubMed","id":"16335952","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"19139490","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"19159218","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"19838169","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"873923","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

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Catalytic Information from CSA

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

Chain	Residue	Details
2	ASP102
2	HIS57

---

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

Chain	Residue	Details
2	SER195
2	GLY196

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

Chain	Residue	Details
2	SER195
2	GLY193

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site_id	CSA4
Number of Residues	4
Details	Annotated By Reference To The Literature 1a0j

Chain	Residue	Details
2	ASP102
2	SER195
2	GLY193
2	HIS57

---

site_id	CSA5
Number of Residues	3
Details	Annotated By Reference To The Literature 1a0j

Chain	Residue	Details
2	ASP102
2	SER195
2	HIS57

---

site_id	CSA6
Number of Residues	4
Details	Annotated By Reference To The Literature 1a0j

Chain	Residue	Details
2	ASP102
2	SER195
2	HIS57
2	GLY196

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