Receptor
PDB id Resolution Class Description Source Keywords
2A9W 1.65 Å EC: 2.1.1.45 E. COLI TS COMPLEXED WITH DUMP AND INHIBITOR GA9 ESCHERICHIA COLI PROTEIN-INHIBITOR COMPLEX TRANSFERASE
Ref.: THE STRUCTURE OF CRYPTOCOCCUS NEOFORMANS THYMIDYLAT SYNTHASE SUGGESTS STRATEGIES FOR USING TARGET DYNAM SPECIES-SPECIFIC INHIBITION. ACTA CRYSTALLOGR.,SECT.D V. 61 1320 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2BR B:1819;
Invalid;
none;
submit data
173.007 C6 H5 Br O c1ccc...
BME A:1815;
A:1817;
C:1816;
D:1818;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
78.133 C2 H6 O S C(CS)...
GA9 A:1320;
B:1321;
C:1318;
D:1319;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 4.1 uM
560.619 C24 H13 Br2 Cl O4 c1cc2...
GOL A:1803;
A:1804;
A:1810;
B:1801;
B:1802;
B:1809;
C:1806;
C:1808;
D:1805;
D:1807;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
PO4 A:1266;
A:1270;
B:1265;
B:1269;
B:1273;
B:1275;
C:1267;
C:1271;
C:1274;
D:1268;
D:1272;
D:1276;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
UMP A:1277;
B:1278;
C:1279;
D:1280;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
308.182 C9 H13 N2 O8 P C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2A9W 1.65 Å EC: 2.1.1.45 E. COLI TS COMPLEXED WITH DUMP AND INHIBITOR GA9 ESCHERICHIA COLI PROTEIN-INHIBITOR COMPLEX TRANSFERASE
Ref.: THE STRUCTURE OF CRYPTOCOCCUS NEOFORMANS THYMIDYLAT SYNTHASE SUGGESTS STRATEGIES FOR USING TARGET DYNAM SPECIES-SPECIFIC INHIBITION. ACTA CRYSTALLOGR.,SECT.D V. 61 1320 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 2A9W Ki = 4.1 uM GA9 C24 H13 Br2 Cl O4 c1cc2c(ccc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 2A9W Ki = 4.1 uM GA9 C24 H13 Br2 Cl O4 c1cc2c(ccc....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2A9W Ki = 4.1 uM GA9 C24 H13 Br2 Cl O4 c1cc2c(ccc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GA9; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 GA9 1 1
2 A15 0.4625 0.970588
Ligand no: 2; Ligand: UMP; Similar ligands found: 52
No: Ligand ECFP6 Tc MDL keys Tc
1 DU 1 1
2 UMP 1 1
3 DUD 0.8 0.985075
4 UC5 0.772727 0.970588
5 DUT 0.753623 0.985075
6 DUN 0.75 0.956522
7 DUP 0.742857 0.956522
8 DUS 0.692308 0.853333
9 DUR 0.683333 0.852941
10 DDN 0.632353 1
11 UFP 0.591549 0.929577
12 TMP 0.583333 0.956522
13 BRU 0.583333 0.929577
14 5HU 0.583333 0.942857
15 UM3 0.57971 0.955224
16 5IU 0.575342 0.929577
17 DC 0.561644 0.928571
18 DCM 0.561644 0.928571
19 BVP 0.531646 0.942857
20 DU DU DU DU BRU DU DU 0.53125 0.864865
21 U 0.527778 0.911765
22 U5P 0.527778 0.911765
23 DDU 0.523077 0.753623
24 UMC 0.520548 0.941176
25 QBT 0.493333 0.927536
26 DUA 0.487805 0.783784
27 DU3 0.487805 0.780822
28 DU4 0.47619 0.76
29 TYD 0.469136 0.942857
30 YYY 0.451219 0.915493
31 UDP 0.45 0.898551
32 TTP 0.447059 0.942857
33 8OG 0.435294 0.835443
34 U3P 0.434211 0.897059
35 UA3 0.434211 0.897059
36 U2P 0.434211 0.884058
37 UTP 0.433735 0.898551
38 44P 0.43038 0.914286
39 DCP 0.430233 0.915493
40 2KH 0.411765 0.873239
41 DUX 0.411765 0.756757
42 UMF 0.410256 0.84507
43 139 0.409091 0.8
44 UPU 0.409091 0.871429
45 URI 0.408451 0.771429
46 TBD 0.406977 0.90411
47 DU DU DU DU BRU DA DU 0.40625 0.771084
48 PUA 0.405172 0.833333
49 UNP 0.402299 0.873239
50 UDX 0.4 0.873239
51 PUP 0.4 0.955882
52 UAD 0.4 0.873239
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2A9W; Ligand: UMP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2a9w.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2A9W; Ligand: UMP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2a9w.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2A9W; Ligand: GA9; 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: 2a9w.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2A9W; Ligand: GA9; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2a9w.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2A9W; Ligand: GA9; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2a9w.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2A9W; Ligand: UMP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2a9w.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2A9W; Ligand: UMP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 2a9w.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2A9W; Ligand: GA9; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 2a9w.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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