2BXT

Design and Discovery of Novel, Potent Thrombin Inhibitors with a Solubilizing Cationic P1-P2-Linker

Functional Information from GO Data

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

Functional Information from PDB Data

site_id	AC1
Number of Residues	18
Details	BINDING SITE FOR RESIDUE C2D H 1246

Chain	Residue
H	HIS57
H	SER214
H	TRP215
H	GLY216
H	GLU217
H	GLY219
H	CYS220
H	GLY226
H	PHE227
H	HOH2145
H	TYR60
H	GLU97
H	ILE174
H	ASP189
H	ALA190
H	GLU192
H	SER195
H	VAL213

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site_id	AC2
Number of Residues	20
Details	BINDING SITE FOR CHAIN I OF HIRUDIN

Chain	Residue
H	PHE34
H	GLN38
H	LEU40
H	LEU65
H	ARG73
H	THR74
H	ARG75
H	TYR76
H	GLU80
H	LYS81
H	ILE82
H	HOH2032
H	HOH2036
I	HOH2001
I	HOH2002
I	HOH2003
I	HOH2004
I	HOH2005
I	HOH2007
I	HOH2008

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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
H	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
H	ASP189-VAL200

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Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	1
Details	SITE: Cleavage; by factor Xa => ECO:0000269|PubMed:34265300

Chain	Residue	Details
L	ARG17
H	ASP102
H	SER195

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site_id	SWS_FT_FI2
Number of Residues	1
Details	CARBOHYD: N-linked (GlcNAc...) (complex) asparagine => ECO:0000269|PubMed:16335952, ECO:0000269|PubMed:19139490, ECO:0000269|PubMed:19159218, ECO:0000269|PubMed:19838169, ECO:0000269|PubMed:873923

Chain	Residue	Details
H	ASN60

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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
H	ASP102
H	HIS57

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

Chain	Residue	Details
H	SER195
H	GLY196

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

Chain	Residue	Details
H	SER195
H	GLY193

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

Chain	Residue	Details
H	ASP102
H	SER195
H	GLY193
H	HIS57

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

Chain	Residue	Details
H	ASP102
H	SER195
H	HIS57

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

Chain	Residue	Details
H	ASP102
H	SER195
H	HIS57
H	GLY196

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