Receptor
PDB id Resolution Class Description Source Keywords
5EWY 1.4 Å EC: 2.4.2.31 SCABIN TOXIN FROM STREPTOMYCES SCABIES IN COMPLEX WITH INHIB STREPTOMYCES SCABIEI 87.22 TRANSFERASE INHIBITOR TRANSFERASE-TRANSFERASE INHIBITOR CO
Ref.: SCABIN, A NOVEL DNA-ACTING ADP-RIBOSYLTRANSFERASE F STREPTOMYCES SCABIES. J.BIOL.CHEM. V. 291 11198 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5TQ A:301;
Valid;
none;
Kd = 50 uM
304.316 C16 H17 F N2 O3 c1cc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5EWK 1.6 Å EC: 2.4.2.31 SCABIN TOXIN FROM STREPTOMYCES SCABIES IN COMPLEX WITH INHIB STREPTOMYCES SCABIEI 87.22 TRANSFERASE INHIBITOR TRANSFERASE-TRANSFERASE INHIBITOR CO
Ref.: SCABIN, A NOVEL DNA-ACTING ADP-RIBOSYLTRANSFERASE F STREPTOMYCES SCABIES. J.BIOL.CHEM. V. 291 11198 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5EWY Kd = 50 uM 5TQ C16 H17 F N2 O3 c1cc2c(cc1....
2 5TLB Kd = 70 uM NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
3 5EWK Kd = 14 uM P34 C17 H17 N3 O2 CN(C)CC(=O....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5EWY Kd = 50 uM 5TQ C16 H17 F N2 O3 c1cc2c(cc1....
2 5TLB Kd = 70 uM NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
3 5EWK Kd = 14 uM P34 C17 H17 N3 O2 CN(C)CC(=O....
4 5ZJ5 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5EWY Kd = 50 uM 5TQ C16 H17 F N2 O3 c1cc2c(cc1....
2 5TLB Kd = 70 uM NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
3 5EWK Kd = 14 uM P34 C17 H17 N3 O2 CN(C)CC(=O....
4 5ZJ5 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 5TQ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 5TQ 1 1
2 G9L 0.552941 0.868852
Similar Ligands (3D)
Ligand no: 1; Ligand: 5TQ; Similar ligands found: 26
No: Ligand Similarity coefficient
1 P34 0.9314
2 FYE 0.8969
3 9X0 0.8950
4 1CE 0.8898
5 OAQ 0.8850
6 QUE 0.8781
7 KTM 0.8781
8 MN QAY 0.8778
9 I0D 0.8764
10 D5F 0.8764
11 7JB 0.8756
12 EY2 0.8717
13 D80 0.8716
14 WUL 0.8660
15 PQD 0.8654
16 D4O 0.8642
17 GJW 0.8635
18 0HV 0.8623
19 SDN 0.8611
20 517 0.8598
21 30A 0.8592
22 GKW 0.8587
23 0RY 0.8583
24 OQR 0.8582
25 XG1 0.8554
26 D4X 0.8531
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5EWK; Ligand: P34; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 5ewk.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5YSI NCA 11.8421
2 2A5F NAD 27.4611
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