Receptor
PDB id Resolution Class Description Source Keywords
3SRV 1.95 Å EC: 2.7.10.2 CRYSTAL STRUCTURE OF SPLEEN TYROSINE KINASE (SYK) IN COMPLEX DIAMINOPYRIMIDINE CARBOXAMIDE INHIBITOR HOMO SAPIENS SK363 SYK NON-RECEPTOR TYROSINE KINASE SPLEEN TYROSINE KITRANSFERASE PHOSPHORYLATION TRANSFERASE-TRANSFERASE INHIBCOMPLEX
Ref.: DISCOVERY OF GSK143, A HIGHLY POTENT, SELECTIVE AND EFFICACIOUS SPLEEN TYROSINE KINASE INHIBITOR. BIOORG.MED.CHEM.LETT. V. 21 6188 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:2;
A:3;
A:636;
B:4;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
S19 A:1;
B:2;
Valid;
Valid;
none;
none;
ic50 = 31.6 nM
342.396 C17 H22 N6 O2 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3SRV 1.95 Å EC: 2.7.10.2 CRYSTAL STRUCTURE OF SPLEEN TYROSINE KINASE (SYK) IN COMPLEX DIAMINOPYRIMIDINE CARBOXAMIDE INHIBITOR HOMO SAPIENS SK363 SYK NON-RECEPTOR TYROSINE KINASE SPLEEN TYROSINE KITRANSFERASE PHOSPHORYLATION TRANSFERASE-TRANSFERASE INHIBCOMPLEX
Ref.: DISCOVERY OF GSK143, A HIGHLY POTENT, SELECTIVE AND EFFICACIOUS SPLEEN TYROSINE KINASE INHIBITOR. BIOORG.MED.CHEM.LETT. V. 21 6188 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 32 families.
1 3SRV ic50 = 31.6 nM S19 C17 H22 N6 O2 Cc1ccc(cc1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 3SRV ic50 = 31.6 nM S19 C17 H22 N6 O2 Cc1ccc(cc1....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1K3A - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
2 3SRV ic50 = 31.6 nM S19 C17 H22 N6 O2 Cc1ccc(cc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: S19; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 S19 1 1
2 P5C 0.505495 0.842105
3 3YT 0.44 0.691176
Similar Ligands (3D)
Ligand no: 1; Ligand: S19; Similar ligands found: 17
No: Ligand Similarity coefficient
1 7KF 0.9481
2 3YX 0.9189
3 9FC 0.9156
4 P19 0.9139
5 7KG 0.9014
6 2X6 0.8894
7 UEN 0.8870
8 74U 0.8845
9 66P 0.8845
10 FC8 0.8704
11 7GG 0.8684
12 7CU 0.8667
13 UGX 0.8645
14 2A6 0.8602
15 D0A 0.8583
16 BPG 0.8580
17 A0J 0.8559
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3SRV; Ligand: S19; Similar sites found with APoc: 90
This union binding pocket(no: 1) in the query (biounit: 3srv.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 6G34 5ID 5.77617
2 4CRL C1I 17.3285
3 2PVN P63 19.6023
4 6K3L 3NG 20.7101
5 4JR7 GNP 21.6607
6 5GZ9 ANP 22.3827
7 5H8E 5Y3 22.5225
8 5H8E 5Y3 22.5225
9 3M2W L8I 27.4368
10 6CQF F97 30.3249
11 5VCV 1N1 31.769
12 3MVH WFE 32.13
13 7JNT VFA 32.491
14 7JNT VFA 32.491
15 2VN9 GVD 32.852
16 4X7Q 3YR 32.852
17 4YZC STU 33.213
18 2B9I ADP 33.574
19 2B9J ADP 33.574
20 2B9F ADP 33.574
21 3RWP ABQ 34.296
22 3RWP ABQ 34.296
23 3TKI S25 34.657
24 4QTB 38Z 34.657
25 4QTB 38Z 34.657
26 4BFM ANP 34.657
27 5X8I SQZ 35.0181
28 5X8I SQZ 35.0181
29 2WU6 DKI 35.0181
30 4CFU 2WC 35.0181
31 6GUE FB8 35.0181
32 6E2O S0L 35.7401
33 6E2O S0L 35.7401
34 4N70 2HX 36.1011
35 6A1G 9OL 36.1011
36 6C0T EE4 36.1011
37 3DLS ADP 36.1011
38 6F3G CJN 36.8231
39 5UIU 8CG 36.8231
40 1V0O INR 36.8231
41 5JZJ AN2 36.8231
42 4OH4 ANP 37.1841
43 4OH4 ANP 37.1841
44 5LPZ ADP 37.1841
45 6CMJ F6J 37.9061
46 6CMJ F6J 37.9061
47 6QF4 ADP 38.2671
48 2XK9 XK9 38.2671
49 2YAB AMP 38.6282
50 2BPM 529 38.9892
51 2BPM 529 38.9892
52 2XMY CDK 38.9892
53 3SLS ANP 38.9892
54 1PHK ATP 39.3502
55 4OTH DRN 39.3502
56 5LI1 ANP 39.7112
57 5EFQ ADP 39.7112
58 5EFQ ADP 39.7112
59 5HQ0 LZ9 40.4332
60 4WNP 3RJ 40.4332
61 4WNP 3RJ 40.4332
62 4WNP 3RJ 40.4332
63 6GU6 1QK 40.4332
64 1UNH IXM 40.7942
65 4UX9 ANP 41.1552
66 4UX9 ANP 41.1552
67 1U5R ATP 41.5162
68 1U5R ATP 41.5162
69 1U5R ATP 41.5162
70 2GU8 796 41.8773
71 2QCS ANP 41.8773
72 3IDB ANP 41.8773
73 4WB6 ATP 41.8773
74 4WB6 ATP 41.8773
75 6YNC 7CT 41.8773
76 1XJD STU 42.2383
77 4WB7 ATP 42.5993
78 6Y9R OH8 43.3213
79 5IZF 6J9 AZ1 DAR ACA DAR NH2 44.0433
80 5JGA 6KC 44.0433
81 3E8N VRA 44.4043
82 3E8N ATP 44.4043
83 3E8N VRA 44.4043
84 3E8N ATP 44.4043
85 5WNL STU 44.7653
86 5WNL STU 44.7653
87 5N87 N66 45.1264
88 4YZN 4K5 48.3755
89 4NW6 2NS 48.7365
90 2Z7R STU 49.0975
Pocket No.: 2; Query (leader) PDB : 3SRV; Ligand: S19; Similar sites found with APoc: 55
This union binding pocket(no: 2) in the query (biounit: 3srv.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 6G34 5ID 5.77617
2 6JKM ADP 14.8014
3 4CRL C1I 17.3285
4 5GZ9 ANP 22.3827
5 5H8E 5Y3 22.5225
6 5H8E 5Y3 22.5225
7 3M2W L8I 27.4368
8 5VCV 1N1 31.769
9 7JNT VFA 32.491
10 2VN9 GVD 32.852
11 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 33.213
12 2JDR L20 33.213
13 2V7O DRN 33.574
14 2B9F ADP 33.574
15 6VRF ADP 33.574
16 3RWP ABQ 34.296
17 3RWP ABQ 34.296
18 4BFM ANP 34.657
19 4QTB 38Z 34.657
20 6GUE FB8 35.0181
21 4CFU 2WC 35.0181
22 4BCN T9N 35.0181
23 4BCN T9N 35.0181
24 4CFU 2WC 35.0181
25 6GUE FB8 35.0181
26 4N70 2HX 36.1011
27 3DLS ADP 36.1011
28 3DLS ADP 36.1011
29 3DLS ADP 36.1011
30 3DLS ADP 36.1011
31 6F3G CJN 36.8231
32 6F3G CJN 36.8231
33 5LPB ADP 37.1841
34 4OH4 ANP 37.1841
35 4OH4 ANP 37.1841
36 6CMJ F6J 37.9061
37 6QF4 ADP 38.2671
38 3SLS ANP 38.9892
39 2ZV2 609 39.7112
40 4WNP 3RJ 40.4332
41 4WNP 3RJ 40.4332
42 6GU6 1QK 40.4332
43 4WNP 3RJ 40.4332
44 1UNH IXM 40.7942
45 1UNH IXM 40.7942
46 4WB6 ATP 41.8773
47 1XJD STU 42.2383
48 6Y9R OH8 43.3213
49 5IZF 6J9 AZ1 DAR ACA DAR NH2 44.0433
50 3E8N VRA 44.4043
51 3E8N ATP 44.4043
52 5WNL STU 44.7653
53 5WNL STU 44.7653
54 4NW6 2NS 48.7365
55 2Z7R STU 49.0975
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