Receptor
PDB id Resolution Class Description Source Keywords
2ZU2 1.8 Å EC: 3.4.22.- COMPLEX STRUCTURE OF COV 229E 3CL PROTEASE WITH EPDTC HUMAN CORONAVIRUS PROTEASE-INHIBITOR COMPLEX HYDROLASE METAL-BINDING PROTEAPROTEASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS OF INHIBITION SPECIFICITIES OF 3C 3C-LIKE PROTEASES BY ZINC-COORDINATING AND PEPTIDOM COMPOUNDS J.BIOL.CHEM. V. 284 7646 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DTZ A:5517;
B:5518;
 Valid;
Valid;
 none;
none;
 submit data
131.555 H2 S2 Zn S[Zn]...
MPD A:4001;
 Invalid;
 none;
 submit data
118.174 C6 H14 O2 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2ZU2 1.8 Å EC: 3.4.22.- COMPLEX STRUCTURE OF COV 229E 3CL PROTEASE WITH EPDTC HUMAN CORONAVIRUS PROTEASE-INHIBITOR COMPLEX HYDROLASE METAL-BINDING PROTEAPROTEASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS OF INHIBITION SPECIFICITIES OF 3C 3C-LIKE PROTEASES BY ZINC-COORDINATING AND PEPTIDOM COMPOUNDS J.BIOL.CHEM. V. 284 7646 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 2ZU2 - DTZ H2 S2 Zn S[Zn]S
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 2ZU2 - DTZ H2 S2 Zn S[Zn]S
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4TWW ic50 = 63 uM 3A7 C23 H29 Br N4 O2 c1cc(ccc1C....
2 4WY3 ic50 = 240 uM 3X5 C29 H34 N4 O2 c1ccc(cc1)....
3 3AW0 ic50 = 5.7 uM ACE SER ALA VAL LEU HSV n/a n/a
4 2GZ7 ic50 = 0.3 uM D3F C14 H7 Cl2 F3 N2 O6 S Cc1cc(c(cc....
5 4MDS ic50 = 6.2 uM 23H C28 H33 N7 O3 CCC(C)(C)N....
6 2QIQ ic50 = 80 uM CYV C32 H54 N4 O9 CCOC(=O)CC....
7 6M2N Kd = 4.03 uM 3WL C15 H10 O5 c1ccc(cc1)....
8 3V3M ic50 = 4.8 uM 0EN C26 H31 N3 O3 CC(C)(C)c1....
9 3AVZ ic50 = 65 nM ACE SER ALA VAL ALC HSV n/a n/a
10 2Z94 - TLD C7 H8 S2 Cc1ccc(c(c....
11 3ATW ic50 = 98 nM ACE THR VAL ALC HSV n/a n/a
12 2GZ8 ic50 = 3 uM F3F C16 H8 F3 N3 O2 S c1ccc(cc1)....
13 1UK4 - ASN SER THR LEU GLN n/a n/a
14 4YLU - R30 C22 H21 N5 O2 S CCC(=O)Nc1....
15 4YOG ic50 = 1.8 uM 4F5 C26 H28 N6 O3 S CC(=O)Nc1c....
16 4YOI ic50 = 0.33 uM 4F4 C24 H19 N5 O2 S2 c1ccc2c(c1....
17 4YOJ ic50 = 0.41 uM RFM C26 H21 N5 O2 S c1ccc(cc1)....
18 2ZU2 - DTZ H2 S2 Zn S[Zn]S
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DTZ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 DTZ 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: DTZ; Similar ligands found: 11
No: Ligand Similarity coefficient
1 MSM 0.9570
2 CB0 0.9346
3 BBX 0.9203
4 QPT 0.9017
5 AF3 0.8932
6 MCH 0.8928
7 VN4 0.8863
8 73M 0.8856
9 CPT 0.8735
10 BRJ 0.8731
11 BEF 0.8680
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2ZU2; Ligand: DTZ; 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: 2zu2.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2ZU2; Ligand: DTZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2zu2.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
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