Receptor
PDB id Resolution Class Description Source Keywords
5Y86 1.9 Å EC: 2.7.12.1 CRYSTAL STRUCTURE OF KINASE HOMO SAPIENS KINASE INHIBITOR SIGNALING PROTEIN
Ref.: CRYSTAL STRUCTURE OF HUMAN DUAL-SPECIFICITY TYROSINE-REGULATED KINASE 3 REVEALS NEW STRUCTURAL AND INSIGHTS INTO ITS AUTO-PHOSPHORYLATION J. MOL. BIOL. V. 430 1521 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HRM A:601;
Valid;
none;
ic50 = 0.8 uM
212.247 C13 H12 N2 O Cc1c2...
EDO A:610;
A:611;
A:606;
A:605;
A:607;
A:604;
A:608;
A:609;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
PO4 A:602;
A:603;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
GOL A:612;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5Y86 1.9 Å EC: 2.7.12.1 CRYSTAL STRUCTURE OF KINASE HOMO SAPIENS KINASE INHIBITOR SIGNALING PROTEIN
Ref.: CRYSTAL STRUCTURE OF HUMAN DUAL-SPECIFICITY TYROSINE-REGULATED KINASE 3 REVEALS NEW STRUCTURAL AND INSIGHTS INTO ITS AUTO-PHOSPHORYLATION J. MOL. BIOL. V. 430 1521 2018
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 5Y86 ic50 = 0.8 uM HRM C13 H12 N2 O Cc1c2c(ccn....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5Y86 ic50 = 0.8 uM HRM C13 H12 N2 O Cc1c2c(ccn....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1130 families.
1 5Y86 ic50 = 0.8 uM HRM C13 H12 N2 O Cc1c2c(ccn....
2 5ZTN ic50 = 5 nM CUR C21 H20 O6 COc1cc(ccc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HRM; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 HRM 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5Y86; Ligand: HRM; Similar sites found with APoc: 33
This union binding pocket(no: 1) in the query (biounit: 5y86.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 5UIU 8CG 16.3265
2 4G17 0VN 22.4242
3 3TXO 07U 28.3286
4 3TXO 07U 28.3286
5 3PP0 03Q 28.6982
6 1XJD STU 29.2754
7 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 29.5322
8 2JDR L20 29.5322
9 1RE8 BD2 30
10 4N70 2HX 30.7927
11 2GU8 796 31.1573
12 3TKI S25 32.1981
13 3RWP ABQ 32.4759
14 3RWP ABQ 32.4759
15 6CMJ F6J 33.3333
16 2Z7R STU 35.514
17 2ZV2 609 35.906
18 2JLD AG1 36.4286
19 4TWP AXI 36.9004
20 4TWP AXI 36.9004
21 4NW6 2NS 37.1517
22 3C0G 3AM 39.886
23 4CRL C1I 39.9015
24 2V7O DRN 41.0714
25 6E2O S0L 42.0339
26 6E2O S0L 42.0339
27 4QTB 38Z 42.3684
28 1O9U ADZ 43.4286
29 5BVE 4VG 44.0443
30 6P5S 3NG 44.6154
31 2VN9 GVD 46.5116
32 2VN9 GVD 46.5116
33 3PE2 E1B 48.6647
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