Receptor
PDB id Resolution Class Description Source Keywords
5EFA 1.9 Å EC: 7.-.-.- STRUCTURE OF INFLUENZA B LEE PB2 CAP-BINDING DOMAIN BOUND TO INFLUENZA B VIRUS CAP-BINDING DOMAIN PROTEIN BINDING
Ref.: MOLECULAR BASIS OF MRNA CAP RECOGNITION BY INFLUENZ POLYMERASE PB2 SUBUNIT. J.BIOL.CHEM. V. 291 363 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MGT A:501;
 Valid;
 none;
 Kd = 14.7 uM
539.223 C11 H20 N5 O14 P3 CN1CN...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5EFC 1.9 Å EC: 7.-.-.- STRUCTURE OF INFLUENZA B LEE PB2 CAP-BINDING DOMAIN BOUND TO INFLUENZA B VIRUS CAP-BINDING DOMAIN PROTEIN BINDING
Ref.: MOLECULAR BASIS OF MRNA CAP RECOGNITION BY INFLUENZ POLYMERASE PB2 SUBUNIT. J.BIOL.CHEM. V. 291 363 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 5EFC Kd = 14.1 uM GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
2 5EFA Kd = 14.7 uM MGT C11 H20 N5 O14 P3 CN1CN(C2=C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 271 families.
1 5EFC Kd = 14.1 uM GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
2 5EFA Kd = 14.7 uM MGT C11 H20 N5 O14 P3 CN1CN(C2=C....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 families.
1 6EUX - BYB C19 H18 F2 N6 O2 c1c(cnc2c1....
2 5EFC Kd = 14.1 uM GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
3 5EFA Kd = 14.7 uM MGT C11 H20 N5 O14 P3 CN1CN(C2=C....
4 4CB7 - 41G C15 H14 N5 O5 Cn1c[n+](c....
5 4CB5 Kd = 13 uM 93G C15 H15 N6 O4 Cn1c[n+](c....
6 4NCE - MGT C11 H20 N5 O14 P3 CN1CN(C2=C....
7 4CB4 - MGT C11 H20 N5 O14 P3 CN1CN(C2=C....
8 4EQK - MGT C11 H20 N5 O14 P3 CN1CN(C2=C....
9 4CB6 - 29R C16 H24 N5 O5 Cn1c[n+](c....
10 6EUW Kd = 0.017 uM BYB C19 H18 F2 N6 O2 c1c(cnc2c1....
11 3WI1 - MGT C11 H20 N5 O14 P3 CN1CN(C2=C....
12 5F79 - 4V7 C23 H27 F2 N7 O2 c1c(cnc2c1....
13 4ES5 - MGT C11 H20 N5 O14 P3 CN1CN(C2=C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MGT; Similar ligands found: 20
No: Ligand ECFP6 Tc MDL keys Tc
1 MGT 1 1
2 M7G 0.910256 1
3 8GT 0.557895 0.914634
4 TPG 0.55 0.920455
5 G8D 0.505155 0.914634
6 M7M 0.49505 0.963855
7 U5F 0.458333 0.780488
8 CTP 0.453608 0.829268
9 HF4 0.453608 0.829268
10 UTP 0.447917 0.780488
11 6G0 0.438095 0.837209
12 BUP 0.434343 0.755814
13 8DG 0.433962 0.872093
14 01G 0.433628 0.791209
15 MGP 0.428571 0.837209
16 H6Y 0.428571 0.77907
17 QBQ 0.419048 0.811765
18 8GM 0.414141 0.902439
19 M7G A2M G 0.411765 0.88764
20 GTP 0.411215 0.823529
Similar Ligands (3D)
Ligand no: 1; Ligand: MGT; Similar ligands found: 20
No: Ligand Similarity coefficient
1 MGO 0.9906
2 ACP 0.9160
3 GNP 0.9145
4 GDP 0.9090
5 ANP 0.9080
6 ATP 0.9049
7 DGT 0.9047
8 ADP 0.8986
9 HDV 0.8887
10 HF7 0.8870
11 DTP 0.8868
12 GCP 0.8785
13 DZ4 0.8738
14 ADP BEF 0.8727
15 ALF ADP 0.8717
16 3AT 0.8706
17 ADX 0.8706
18 TTP 0.8701
19 AP2 0.8634
20 GDP BEF 0.8600
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5EFC; Ligand: GTP; 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: 5efc.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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