9AZK

Macrocyclic inhibitors targeting the prime site of the fibrinolytic serine protease plasmin

This is a non-PDB format compatible entry.

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004252	molecular_function	serine-type endopeptidase activity
A	0006508	biological_process	proteolysis
B	0004252	molecular_function	serine-type endopeptidase activity
B	0006508	biological_process	proteolysis
C	0004252	molecular_function	serine-type endopeptidase activity
C	0006508	biological_process	proteolysis
D	0004252	molecular_function	serine-type endopeptidase activity
D	0006508	biological_process	proteolysis
E	0004252	molecular_function	serine-type endopeptidase activity
E	0006508	biological_process	proteolysis
F	0004252	molecular_function	serine-type endopeptidase activity
F	0006508	biological_process	proteolysis

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	LEU599-CYS604

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

Chain	Residue	Details
A	ASP735-VAL746

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Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	18
Details	ACT_SITE: Charge relay system

Chain	Residue	Details
A	HIS603
D	HIS603
D	ASP646
D	SER741
E	HIS603
E	ASP646
E	SER741
F	HIS603
F	ASP646
F	SER741
A	ASP646
A	SER741
B	HIS603
B	ASP646
B	SER741
C	HIS603
C	ASP646
C	SER741

---

site_id	SWS_FT_FI2
Number of Residues	6
Details	SITE: Cleavage; by plasminogen activator

Chain	Residue	Details
A	ARG561
B	ARG561
C	ARG561
D	ARG561
E	ARG561
F	ARG561

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site_id	SWS_FT_FI3
Number of Residues	6
Details	MOD_RES: Phosphoserine => ECO:0000269|PubMed:9201958

Chain	Residue	Details
A	SER578
B	SER578
C	SER578
D	SER578
E	SER578
F	SER578

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site_id	SWS_FT_FI4
Number of Residues	6
Details	MOD_RES: Phosphoserine => ECO:0007744|PubMed:24275569

Chain	Residue	Details
A	SER669
B	SER669
C	SER669
D	SER669
E	SER669
F	SER669

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Catalytic Information from CSA

site_id	MCSA1
Number of Residues	4
Details	M-CSA 425

Chain	Residue	Details
A	HIS603	proton shuttle (general acid/base)
A	ASP646	electrostatic stabiliser, modifies pKa
A	SER741	covalent catalysis, proton shuttle (general acid/base)
A	GLY742	electrostatic stabiliser

---

site_id	MCSA2
Number of Residues	4
Details	M-CSA 425

Chain	Residue	Details
B	HIS603	proton shuttle (general acid/base)
B	ASP646	electrostatic stabiliser, modifies pKa
B	SER741	covalent catalysis, proton shuttle (general acid/base)
B	GLY742	electrostatic stabiliser

---

site_id	MCSA3
Number of Residues	4
Details	M-CSA 425

Chain	Residue	Details
C	HIS603	proton shuttle (general acid/base)
C	ASP646	electrostatic stabiliser, modifies pKa
C	SER741	covalent catalysis, proton shuttle (general acid/base)
C	GLY742	electrostatic stabiliser

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site_id	MCSA4
Number of Residues	4
Details	M-CSA 425

Chain	Residue	Details
D	HIS603	proton shuttle (general acid/base)
D	ASP646	electrostatic stabiliser, modifies pKa
D	SER741	covalent catalysis, proton shuttle (general acid/base)
D	GLY742	electrostatic stabiliser

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site_id	MCSA5
Number of Residues	4
Details	M-CSA 425

Chain	Residue	Details
E	HIS603	proton shuttle (general acid/base)
E	ASP646	electrostatic stabiliser, modifies pKa
E	SER741	covalent catalysis, proton shuttle (general acid/base)
E	GLY742	electrostatic stabiliser

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site_id	MCSA6
Number of Residues	4
Details	M-CSA 425

Chain	Residue	Details
F	HIS603	proton shuttle (general acid/base)
F	ASP646	electrostatic stabiliser, modifies pKa
F	SER741	covalent catalysis, proton shuttle (general acid/base)
F	GLY742	electrostatic stabiliser

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