Receptor
PDB id Resolution Class Description Source Keywords
4omc 2.3 Å EC: 3.4.21.75 X-RAY STRUCTURE OF HUMAN FURIN IN COMPLEX WITH THE COMPETITI INHIBITOR META-GUANIDINOMETHYL-PHAC-RVR-AMBA HOMO SAPIENS PRO-PROTEIN CONVERTASE SERINE PROTEASE COMPETITIVE INHIBITPROTEASE-INHIBITOR COMPLEX HYDROLASE-HYDROLASE INHIBITOR C
Ref.: X-RAY STRUCTURES OF HUMAN FURIN IN COMPLEX WITH COM INHIBITORS. ACS CHEM.BIOL. V. 9 1113 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2UC ARG VAL ARG 00S H:1;
J:1;
L:1;
I:1;
K:1;
N:1;
 Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
none;
 Ki = 16.7 pM
753.958 n/a O=C(N...
CA C:605;
C:607;
B:607;
D:607;
E:606;
F:606;
A:606;
E:607;
A:605;
A:607;
C:606;
D:605;
D:606;
B:605;
F:607;
B:606;
E:605;
F:605;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
FMT E:603;
D:602;
B:604;
E:604;
A:603;
B:601;
F:604;
C:603;
F:601;
C:601;
E:602;
C:604;
E:601;
D:603;
B:603;
A:604;
D:601;
A:601;
B:602;
F:602;
F:603;
D:604;
C:602;
A:602;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
46.025 C H2 O2 C(=O)...
NA B:608;
C:608;
E:608;
F:608;
A:608;
D:608;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
 submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4RYD 2.15 Å EC: 3.4.21.75 X-RAY STRUCTURE OF HUMAN FURIN IN COMPLEX WITH THE COMPETITI INHIBITOR PARA-GUANIDINOMETHYL-PHAC-R-TLE-R-AMBA HOMO SAPIENS COMPETITIVE INHIBITOR PRO-PROTEIN CONVERTASE SERINE PROTEAHYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: NOVEL FURIN INHIBITORS WITH POTENT ANTI-INFECTIOUS CHEMMEDCHEM V. 10 1218 2015
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6HZB - ARG ARG LYS LYS 00S PTD n/a n/a
2 4RYD Ki = 0.0055 nM 2UE ARG TBG ARG 00S n/a n/a
3 6HZC - LYS ARG ARG TBG LYS 00S PTD BVK n/a n/a
4 4OMC Ki = 16.7 pM 2UC ARG VAL ARG 00S n/a n/a
5 6HZD - ARG ARG ARG LYS ARG 00S PTD n/a n/a
6 6HLD - ALN ARG ARG ARG SLL LYS 00S n/a n/a
7 6EQW Ki = 22.4 pM BVK ARG TBG ARG 00S n/a n/a
8 5JXH - 2UC ARG VAL ARG 00S n/a n/a
9 6EQX Ki = 33.7 pM ARG ARG ARG VAL ARG 00S n/a n/a
10 6HLB - PHE ALN ARG ARG ARG ARG SLL ARG 00S n/a n/a
11 5MIM Ki = 0.046 uM 1N C28 H37 N13 O2 [H]/N=C(/N....
12 6HLE - LYS ARG ARG TBG LYS 00S GEB n/a n/a
13 6HZA - ARG ARG LYS ARG 00S PTD n/a n/a
14 6EQV Ki = 238 nM HY1 CIR VAL ARG 00S n/a n/a
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6HZB - ARG ARG LYS LYS 00S PTD n/a n/a
2 4RYD Ki = 0.0055 nM 2UE ARG TBG ARG 00S n/a n/a
3 6HZC - LYS ARG ARG TBG LYS 00S PTD BVK n/a n/a
4 4OMC Ki = 16.7 pM 2UC ARG VAL ARG 00S n/a n/a
5 6HZD - ARG ARG ARG LYS ARG 00S PTD n/a n/a
6 6HLD - ALN ARG ARG ARG SLL LYS 00S n/a n/a
7 6EQW Ki = 22.4 pM BVK ARG TBG ARG 00S n/a n/a
8 5JXH - 2UC ARG VAL ARG 00S n/a n/a
9 6EQX Ki = 33.7 pM ARG ARG ARG VAL ARG 00S n/a n/a
10 6HLB - PHE ALN ARG ARG ARG ARG SLL ARG 00S n/a n/a
11 5MIM Ki = 0.046 uM 1N C28 H37 N13 O2 [H]/N=C(/N....
12 6HLE - LYS ARG ARG TBG LYS 00S GEB n/a n/a
13 6HZA - ARG ARG LYS ARG 00S PTD n/a n/a
14 6EQV Ki = 238 nM HY1 CIR VAL ARG 00S n/a n/a
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6HZB - ARG ARG LYS LYS 00S PTD n/a n/a
2 4RYD Ki = 0.0055 nM 2UE ARG TBG ARG 00S n/a n/a
3 6HZC - LYS ARG ARG TBG LYS 00S PTD BVK n/a n/a
4 4OMC Ki = 16.7 pM 2UC ARG VAL ARG 00S n/a n/a
5 6HZD - ARG ARG ARG LYS ARG 00S PTD n/a n/a
6 6HLD - ALN ARG ARG ARG SLL LYS 00S n/a n/a
7 6EQW Ki = 22.4 pM BVK ARG TBG ARG 00S n/a n/a
8 5JXH - 2UC ARG VAL ARG 00S n/a n/a
9 6EQX Ki = 33.7 pM ARG ARG ARG VAL ARG 00S n/a n/a
10 6HLB - PHE ALN ARG ARG ARG ARG SLL ARG 00S n/a n/a
11 5MIM Ki = 0.046 uM 1N C28 H37 N13 O2 [H]/N=C(/N....
12 6HLE - LYS ARG ARG TBG LYS 00S GEB n/a n/a
13 6HZA - ARG ARG LYS ARG 00S PTD n/a n/a
14 6EQV Ki = 238 nM HY1 CIR VAL ARG 00S n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 2UC ARG VAL ARG 00S; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 2UC ARG VAL ARG 00S 1 1
2 HY1 CIR VAL ARG 00S 0.72549 0.980392
3 2UE ARG ARG ARG 00S 0.650485 0.921569
4 ARG ARG ARG VAL ARG 00S 0.631068 0.921569
5 2UE ARG TBG ARG 00S 0.60177 0.961538
6 BVK ARG TBG ARG 00S 0.535088 0.961538
7 PHE ALN ARG ARG ARG ARG SLL ARG 00S 0.460177 0.846154
8 2UE DLY LYS DAR 0.432203 0.814815
Similar Ligands (3D)
Ligand no: 1; Ligand: 2UC ARG VAL ARG 00S; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4RYD; Ligand: 2UE ARG TBG ARG 00S; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4ryd.bio6) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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