Receptor
PDB id Resolution Class Description Source Keywords
6P5S 2.19 Å EC: 2.7.11.1 HIPK2 KINASE DOMAIN BOUND TO CX-4945 HOMO SAPIENS HOMEODOMAIN INTERACTING PROTEIN KINASE P53 REGULATOR MITOFIBROSIS NUCLEAR PROTEIN TRANSFERASE-TRANSFERASE INHIBITO
Ref.: THE CRYSTAL STRUCTURE OF THE PROTEIN KINASE HIPK2 R UNIQUE ARCHITECTURE OF ITS CMGC-INSERT REGION. J.BIOL.CHEM. V. 294 13545 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3NG A:601;
 Valid;
 none;
 submit data
349.77 C19 H12 Cl N3 O2 c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6P5S 2.19 Å EC: 2.7.11.1 HIPK2 KINASE DOMAIN BOUND TO CX-4945 HOMO SAPIENS HOMEODOMAIN INTERACTING PROTEIN KINASE P53 REGULATOR MITOFIBROSIS NUCLEAR PROTEIN TRANSFERASE-TRANSFERASE INHIBITO
Ref.: THE CRYSTAL STRUCTURE OF THE PROTEIN KINASE HIPK2 R UNIQUE ARCHITECTURE OF ITS CMGC-INSERT REGION. J.BIOL.CHEM. V. 294 13545 2019
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 133 families.
1 6P5S - 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 101 families.
1 6P5S - 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 70 families.
1 6P5S - 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 3NG; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 3NG 1 1
2 E1B 0.461538 0.769231
Similar Ligands (3D)
Ligand no: 1; Ligand: 3NG; Similar ligands found: 37
No: Ligand Similarity coefficient
1 O74 0.9160
2 74U 0.9119
3 855 0.9047
4 25Q 0.9038
5 L0F 0.8964
6 2A6 0.8920
7 HM4 0.8907
8 QIG 0.8897
9 D58 0.8895
10 5F3 0.8865
11 WUL 0.8855
12 8OH 0.8810
13 6A1 0.8810
14 D4Z 0.8757
15 RBF 0.8743
16 ZRM 0.8725
17 36I 0.8709
18 JYM 0.8705
19 9KQ 0.8701
20 YDK 0.8699
21 057 0.8678
22 23D 0.8678
23 1VO 0.8674
24 E2X 0.8672
25 DZJ 0.8652
26 HXP 0.8651
27 E2F 0.8648
28 TE7 0.8647
29 7AA 0.8622
30 1VM 0.8621
31 HM5 0.8609
32 NE8 0.8604
33 C70 0.8586
34 BHF 0.8565
35 LBD 0.8562
36 C9Q 0.8556
37 B64 0.8545
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6P5S; Ligand: 3NG; Similar sites found with APoc: 35
This union binding pocket(no: 1) in the query (biounit: 6p5s.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4PNI KQQ 23.0769
2 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 27.4854
3 2JDR L20 27.4854
4 4CRL C1I 28.8177
5 5IZF 6J9 AZ1 DAR ACA DAR NH2 30.1994
6 6LVK EVC 30.3514
7 6LVK EVC 30.3514
8 6LUB EUX 31.307
9 4N70 2HX 31.4024
10 2GU8 796 31.7507
11 3EKK GS2 31.9218
12 6CMJ F6J 32.3988
13 6CMJ F6J 32.3988
14 2JLD AG1 32.5641
15 2JLD AG1 32.5641
16 2JLD AG1 32.5641
17 2JLD AG1 32.5641
18 6E2O S0L 33.2203
19 4CLI 5P8 33.3333
20 4TWP AXI 33.5793
21 4TWP AXI 33.5793
22 3ZRM ZRM 33.9623
23 3ZRM ZRM 33.9623
24 3RWP ABQ 35.6115
25 3RWP ABQ 35.6115
26 4F4P 0SB 35.8974
27 6Y9R OH8 36
28 3IOK 1P6 39.2971
29 5BVE 4VG 40.4432
30 1OUK 084 42.623
31 6K3L 3NG 43.1953
32 5Y86 HRM 44.6154
33 2VN9 GVD 45.1827
34 6FYL 3NG 48.4848
35 2WU6 DKI 49.3438
36 5ZTN CUR 50
37 5ZTN CUR 50
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