Receptor
PDB id Resolution Class Description Source Keywords
4Y8D 2.1 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF CYCLIN-G ASSOCIATED KINASE (GAK) COMPLE SELECTIVE 12I INHIBITOR HOMO SAPIENS TRANSFERASE KINASE NANOBODY INHIBITOR STRUCTURAL GENOMICSTRUCTURAL GENOMICS CONSORTIUM SGC
Ref.: SELECTIVE INHIBITORS OF CYCLIN G ASSOCIATED KINASE ANTI-HEPATITIS C AGENTS. J.MED.CHEM. V. 58 3393 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
49J B:401;
A:401;
Valid;
Valid;
none;
none;
Kd = 0.0089 uM
342.415 C17 H18 N4 O2 S COc1c...
EDO D:202;
B:402;
C:202;
D:201;
C:201;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4Y8D 2.1 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF CYCLIN-G ASSOCIATED KINASE (GAK) COMPLE SELECTIVE 12I INHIBITOR HOMO SAPIENS TRANSFERASE KINASE NANOBODY INHIBITOR STRUCTURAL GENOMICSTRUCTURAL GENOMICS CONSORTIUM SGC
Ref.: SELECTIVE INHIBITORS OF CYCLIN G ASSOCIATED KINASE ANTI-HEPATITIS C AGENTS. J.MED.CHEM. V. 58 3393 2015
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 125 families.
1 4C58 - 824 C20 H12 N2 O3 c1ccc(cc1)....
2 4Y8D Kd = 0.0089 uM 49J C17 H18 N4 O2 S COc1cc(ccc....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 95 families.
1 4C58 - 824 C20 H12 N2 O3 c1ccc(cc1)....
2 4Y8D Kd = 0.0089 uM 49J C17 H18 N4 O2 S COc1cc(ccc....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 63 families.
1 4C58 - 824 C20 H12 N2 O3 c1ccc(cc1)....
2 4Y8D Kd = 0.0089 uM 49J C17 H18 N4 O2 S COc1cc(ccc....
3 5Y80 Kd = 1.62 nM IRE C22 H24 Cl F N4 O3 COc1cc2c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 49J; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 49J 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4Y8D; Ligand: 49J; Similar sites found with APoc: 21
This union binding pocket(no: 1) in the query (biounit: 4y8d.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 3VHE 42Q 22.3529
2 6HMR GE5 23.8854
3 3E7O 35F 26.1765
4 2OFV 242 28.8809
5 4P5Z Q7M 37.6471
6 4U0I 0LI 37.7778
7 2X2M X2M 38.8535
8 2HK5 1BM 38.8889
9 1OPK P16 39.4118
10 3G5D 1N1 39.8601
11 5MJA 7O3 40
12 2VN9 GVD 40.1993
13 4AG8 AXI 40.5063
14 5NKB 8ZT 41.5033
15 5N87 N66 42.492
16 2Y6O 1N1 43.299
17 3EKK GS2 43.3225
18 4EWH T77 43.6364
19 4EWH T77 43.6364
20 6GCX EUW 44.5652
21 4TWP AXI 48.7085
Pocket No.: 2; Query (leader) PDB : 4Y8D; Ligand: 49J; Similar sites found with APoc: 16
This union binding pocket(no: 2) in the query (biounit: 4y8d.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 4WHZ 3NL 28.5294
2 5BVE 4VG 30.2941
3 2BPM 529 32.3625
4 2BPM 529 32.3625
5 2GU8 796 32.9377
6 2XMY CDK 33.557
7 4DC2 ADE 35.2941
8 4CLI 5P8 37.6147
9 4YZC STU 37.9412
10 4YZC STU 37.9412
11 1JPA ANP 38.7821
12 1JPA ANP 38.7821
13 3G5D 1N1 39.8601
14 5H2U 1N1 44.1948
15 5H2U 1N1 44.1948
16 6GCX EUW 44.5652
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