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)...
View in 3D viewer
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 133 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 101 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 70 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 (2D)
Ligand no: 1; Ligand: 49J; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 49J 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 49J; Similar ligands found: 62
No: Ligand Similarity coefficient
1 0J6 0.9321
2 E8Z 0.9289
3 IYX 0.9116
4 E92 0.9107
5 F13 0.9089
6 E98 0.9088
7 DN8 0.9068
8 DN6 0.9037
9 123 0.9028
10 23M 0.8978
11 A1Z 0.8959
12 3Q1 0.8952
13 802 0.8937
14 XZ1 0.8868
15 GBJ 0.8853
16 LU2 0.8849
17 3JD 0.8849
18 55H 0.8823
19 DN3 0.8823
20 9YD 0.8811
21 1W3 0.8807
22 655 0.8806
23 785 0.8787
24 A92 0.8784
25 XEB 0.8769
26 BER 0.8767
27 7GK 0.8766
28 3XK 0.8766
29 334 0.8757
30 X8I 0.8755
31 YSH 0.8754
32 QUE 0.8748
33 97Z 0.8748
34 F33 0.8732
35 J8D 0.8732
36 32F 0.8731
37 M85 0.8722
38 0RA 0.8719
39 TUE 0.8719
40 9B2 0.8719
41 7CE 0.8707
42 4UJ 0.8707
43 3Q2 0.8698
44 Z8R 0.8697
45 KC8 0.8679
46 R3S 0.8671
47 9LK 0.8665
48 FJR 0.8650
49 MT6 0.8649
50 BCE 0.8638
51 F70 0.8623
52 68Q 0.8616
53 196 0.8614
54 6AN 0.8614
55 MYU 0.8612
56 J8G 0.8602
57 38O 0.8576
58 7B1 0.8569
59 9C8 0.8564
60 OSD 0.8555
61 0UA 0.8550
62 E7E 0.8546
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: 23
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 6LUB EUX 23.4043
3 3E7O 35F 26.1765
4 2OFV 242 28.8809
5 6OVA N9G 32.2259
6 3IOK 1P6 33.5463
7 4P5Z Q7M 37.6471
8 4U0I 0LI 37.7778
9 2HK5 1BM 38.8889
10 1OPK P16 39.4118
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 3RWP ABQ 48.5611
22 3RWP ABQ 48.5611
23 4TWP AXI 48.7085
Pocket No.: 2; Query (leader) PDB : 4Y8D; Ligand: 49J; Similar sites found with APoc: 20
This union binding pocket(no: 2) in the query (biounit: 4y8d.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 4F4P 0SB 24.5421
2 4WHZ 3NL 28.5294
3 5BVE 4VG 30.2941
4 6Y9R OH8 31.1765
5 2BPM 529 32.3625
6 2BPM 529 32.3625
7 2GU8 796 32.9377
8 3IOK 1P6 33.5463
9 2XMY CDK 33.557
10 4DC2 ADE 35.2941
11 4CLI 5P8 37.6147
12 1JPA ANP 38.7821
13 1JPA ANP 38.7821
14 6X3N ULV 39.4834
15 6X3N 5WE 39.4834
16 5H2U 1N1 44.1948
17 5H2U 1N1 44.1948
18 6GCX EUW 44.5652
19 3RWP ABQ 48.5611
20 3RWP ABQ 48.5611
APoc FAQ
Feedback