Receptor
PDB id Resolution Class Description Source Keywords
3HMO 2.4 Å EC: 2.7.12.1 CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX INHIBITOR STAUROSPORINE HOMO SAPIENS MPS1 TTK STU STAUROSPORINE KINASE ATP-BINDING NUCLEOTIBINDING PHOSPHOPROTEIN SERINE/THREONINE-PROTEIN KINASE TPROTEIN KINASE TRANSFERASE
Ref.: BIOPHYSICAL AND X-RAY CRYSTALLOGRAPHIC ANALYSIS OF KINASE INHIBITOR COMPLEXES. BIOCHEMISTRY V. 49 1689 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7PE A:1153;
Invalid;
none;
submit data
310.384 C14 H30 O7 CCOCC...
GOL A:4;
A:811;
A:812;
A:813;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
IPA A:2;
A:3;
A:810;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
60.095 C3 H8 O CC(C)...
STU A:1;
Valid;
none;
Kd = 30.5 nM
466.531 C28 H26 N4 O3 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3HMO 2.4 Å EC: 2.7.12.1 CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX INHIBITOR STAUROSPORINE HOMO SAPIENS MPS1 TTK STU STAUROSPORINE KINASE ATP-BINDING NUCLEOTIBINDING PHOSPHOPROTEIN SERINE/THREONINE-PROTEIN KINASE TPROTEIN KINASE TRANSFERASE
Ref.: BIOPHYSICAL AND X-RAY CRYSTALLOGRAPHIC ANALYSIS OF KINASE INHIBITOR COMPLEXES. BIOCHEMISTRY V. 49 1689 2010
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 3HMP Kd = 3.24 uM CX4 C12 H12 Cl N3 c1cc2c(cc1....
2 3HMO Kd = 30.5 nM STU C28 H26 N4 O3 C[C@@]12[C....
70% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3HMP Kd = 3.24 uM CX4 C12 H12 Cl N3 c1cc2c(cc1....
2 3HMO Kd = 30.5 nM STU C28 H26 N4 O3 C[C@@]12[C....
3 6H3K Ki = 0.11 mM FMW C24 H30 N8 O CCOc1cc(cc....
4 5EH0 Ki = 0.0005 uM 5NW C23 H27 N7 O CC(C)(C)CN....
5 6TNC ic50 = 17 nM O23 C21 H19 N5 O S c1cc(sc1)C....
6 5EHY ic50 = 0.81 uM 5O4 C16 H11 N3 O c1ccc(cc1)....
7 5AP1 - O38 C24 H25 N7 O Cn1cc(cn1)....
8 5N84 Kd = 11 nM 8Q5 C20 H23 N5 O CC(C)CNc1c....
9 5EI8 ic50 = 0.008 uM 5OE C22 H20 N8 O Cn1cc(cn1)....
10 4D2S ic50 = 0.02 uM DYK C24 H26 N6 O2 CN1CCC(CC1....
11 5N9S Kd = 2.4 nM 8QW C29 H26 F N5 O4 S C[C@H](c1c....
12 5N87 Kd = 0.56 nM N66 C33 H39 N7 O2 CCc1cccc(c....
13 5AP0 - AU5 C24 H32 N6 O3 CN1CCC(CC1....
14 5MRB Kd = 471 nM C5N C33 H40 N8 O2 CCc1cccc(c....
15 4C4J - X21 C26 H26 Cl N7 O2 CC(C)(C)OC....
16 5N93 Kd = 2.2 nM 8QE C17 H20 N6 O CC(C)(C)Nc....
17 4C4F - 7CE C17 H14 N4 O2 COc1ccccc1....
18 5AP6 - PWU C26 H27 N7 O2 Cc1ncc(n1C....
19 5EI6 ic50 = 0.099 uM 5OQ C21 H20 N4 O2 Cn1cc(cn1)....
20 5AP7 - SVE C35 H39 F3 N8 O3 CCc1cccc(c....
21 3WZK ic50 = 58 nM O23 C21 H19 N5 O S c1cc(sc1)C....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3HMP Kd = 3.24 uM CX4 C12 H12 Cl N3 c1cc2c(cc1....
2 3HMO Kd = 30.5 nM STU C28 H26 N4 O3 C[C@@]12[C....
3 6H3K Ki = 0.11 mM FMW C24 H30 N8 O CCOc1cc(cc....
4 5EH0 Ki = 0.0005 uM 5NW C23 H27 N7 O CC(C)(C)CN....
5 6TNC ic50 = 17 nM O23 C21 H19 N5 O S c1cc(sc1)C....
6 5EHY ic50 = 0.81 uM 5O4 C16 H11 N3 O c1ccc(cc1)....
7 5AP1 - O38 C24 H25 N7 O Cn1cc(cn1)....
8 5N84 Kd = 11 nM 8Q5 C20 H23 N5 O CC(C)CNc1c....
9 5EI8 ic50 = 0.008 uM 5OE C22 H20 N8 O Cn1cc(cn1)....
10 4D2S ic50 = 0.02 uM DYK C24 H26 N6 O2 CN1CCC(CC1....
11 5N9S Kd = 2.4 nM 8QW C29 H26 F N5 O4 S C[C@H](c1c....
12 5N87 Kd = 0.56 nM N66 C33 H39 N7 O2 CCc1cccc(c....
13 5AP0 - AU5 C24 H32 N6 O3 CN1CCC(CC1....
14 5MRB Kd = 471 nM C5N C33 H40 N8 O2 CCc1cccc(c....
15 4C4J - X21 C26 H26 Cl N7 O2 CC(C)(C)OC....
16 5N93 Kd = 2.2 nM 8QE C17 H20 N6 O CC(C)(C)Nc....
17 4C4F - 7CE C17 H14 N4 O2 COc1ccccc1....
18 5AP6 - PWU C26 H27 N7 O2 Cc1ncc(n1C....
19 5EI6 ic50 = 0.099 uM 5OQ C21 H20 N4 O2 Cn1cc(cn1)....
20 5AP7 - SVE C35 H39 F3 N8 O3 CCc1cccc(c....
21 3WZK ic50 = 58 nM O23 C21 H19 N5 O S c1cc(sc1)C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: STU; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 STU 1 1
2 UCN 0.666667 0.892308
3 KSA 0.535714 0.882353
Similar Ligands (3D)
Ligand no: 1; Ligand: STU; Similar ligands found: 1
No: Ligand Similarity coefficient
1 UCM 0.8960
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3HMO; Ligand: STU; Similar sites found with APoc: 28
This union binding pocket(no: 1) in the query (biounit: 3hmo.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 4UXL 5P8 19.5652
2 6LVK EVC 26.07
3 3TTI KBI 30.4094
4 5IZF 6J9 AZ1 DAR ACA DAR NH2 31.9066
5 4CLI 5P8 32.7217
6 5VC5 96M 33.0409
7 3RWP ABQ 34.4051
8 3RWP ABQ 34.4051
9 5WNL STU 35.6725
10 6GCX EUW 36.9565
11 5H8E 5Y3 37.5375
12 5TA6 79D 38.3041
13 2JLD AG1 38.5965
14 2JLD AG1 38.5965
15 5HVJ ANP 38.7302
16 4QTB 38Z 39.4737
17 4YZN 4K5 40.0697
18 4CFU 2WC 42.2442
19 4BCM T7Z 42.5249
20 4BCM T7Z 42.5249
21 2XMY CDK 42.953
22 6LUB EUX 43.5798
23 6GU6 1QK 44.3709
24 2VN9 GVD 44.8505
25 4WNP 3RJ 45.6446
26 4WNP 3RJ 45.6446
27 1UNH IXM 46.2329
28 6Y9R OH8 48.6381
Pocket No.: 2; Query (leader) PDB : 3HMO; Ligand: STU; Similar sites found with APoc: 28
This union binding pocket(no: 2) in the query (biounit: 3hmo.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 4UXL 5P8 19.5652
2 6LVK EVC 26.07
3 3TTI KBI 30.4094
4 5IZF 6J9 AZ1 DAR ACA DAR NH2 31.9066
5 4CLI 5P8 32.7217
6 5VC5 96M 33.0409
7 3RWP ABQ 34.4051
8 3RWP ABQ 34.4051
9 5WNL STU 35.6725
10 6GCX EUW 36.9565
11 5H8E 5Y3 37.5375
12 5TA6 79D 38.3041
13 2JLD AG1 38.5965
14 2JLD AG1 38.5965
15 5HVJ ANP 38.7302
16 4QTB 38Z 39.4737
17 4CFU 2WC 42.2442
18 4BCM T7Z 42.5249
19 4BCM T7Z 42.5249
20 2XMY CDK 42.953
21 6LUB EUX 43.5798
22 6GU6 1QK 44.3709
23 2VN9 GVD 44.8505
24 2VN9 GVD 44.8505
25 4WNP 3RJ 45.6446
26 4WNP 3RJ 45.6446
27 1UNH IXM 46.2329
28 6Y9R OH8 48.6381
Pocket No.: 3; Query (leader) PDB : 3HMO; Ligand: STU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3hmo.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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