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 4 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: 53
No: Ligand ECFP6 Tc MDL keys Tc
1 UMP 1 1
2 DU 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 DUT MG 0.684932 0.914286
10 DUR 0.683333 0.852941
11 UMP AF3 PO4 0.675676 0.876712
12 DDN 0.632353 1
13 UFP 0.591549 0.929577
14 BRU 0.583333 0.929577
15 5HU 0.583333 0.942857
16 TMP 0.583333 0.956522
17 UM3 0.57971 0.955224
18 5IU 0.575342 0.929577
19 DCM 0.561644 0.928571
20 DC 0.561644 0.928571
21 BVP 0.531646 0.942857
22 DU DU DU DU BRU DU DU 0.53125 0.864865
23 U5P 0.527778 0.911765
24 DDU 0.523077 0.753623
25 UMC 0.520548 0.941176
26 QBT 0.493333 0.927536
27 DUA 0.487805 0.783784
28 DU3 0.487805 0.780822
29 DU4 0.47619 0.76
30 TYD 0.469136 0.942857
31 YYY 0.451219 0.915493
32 UDP 0.45 0.898551
33 TTP 0.447059 0.942857
34 8OG 0.435294 0.835443
35 UA3 0.434211 0.897059
36 U3P 0.434211 0.897059
37 U2P 0.434211 0.884058
38 UTP 0.433735 0.898551
39 44P 0.43038 0.914286
40 DCP 0.430233 0.915493
41 DUX 0.411765 0.756757
42 2KH 0.411765 0.873239
43 UMF 0.410256 0.84507
44 139 0.409091 0.8
45 UPU 0.409091 0.871429
46 U 0.408451 0.771429
47 URI 0.408451 0.771429
48 TBD 0.406977 0.90411
49 PUA 0.405172 0.833333
50 UNP 0.402299 0.873239
51 UDX 0.4 0.873239
52 UAD 0.4 0.873239
53 PUP 0.4 0.955882
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2A9W; Ligand: UMP; Similar sites found: 24
This union binding pocket(no: 1) in the query (biounit: 2a9w.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3OZG SSI 0.02061 0.40233 1.2
2 1QK3 5GP 0.03226 0.4034 2.14592
3 2FXV 5GP 0.01165 0.42501 2.57732
4 1EZ0 NAP 0.03195 0.41168 3.0303
5 1L1Q 9DA 0.01474 0.41627 3.22581
6 2D24 XYS XYS 0.009004 0.41045 4.54545
7 1QHO MAL 0.0002666 0.40846 4.54545
8 4WQQ MAN 0.005109 0.42052 4.96454
9 2VBU CDP 0.03186 0.41197 5.14706
10 4OUJ LBT 0.003958 0.42341 5.30303
11 3R4S SLB 0.009844 0.41463 5.68182
12 4JLS 3ZE 0.0103 0.40457 5.92105
13 2GGX NPJ 0.005633 0.41652 6.25
14 3A5Z KAA 0.03145 0.40492 7.32984
15 3HNB 768 0.01938 0.40665 7.54717
16 1ZN7 PRP 0.0211 0.40594 7.77778
17 1ZN7 ADE 0.0152 0.40319 7.77778
18 4OWK NGA 0.005845 0.40115 7.97101
19 1ICP FMN 0.04742 0.40016 8.33333
20 3UR0 SVR 0.03655 0.40361 8.71212
21 1P18 7HP 0.03086 0.40214 9.50226
22 1RC0 KT5 0.007444 0.44449 10.5263
23 2F5Z FAD 0.04864 0.41266 10.9375
24 5B6D C5P 0.0000000324 0.56285 28.7879
Pocket No.: 2; Query (leader) PDB : 2A9W; Ligand: UMP; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2A9W; Ligand: GA9; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2A9W; Ligand: GA9; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2A9W; Ligand: GA9; Similar sites found: 9
This union binding pocket(no: 5) in the query (biounit: 2a9w.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1L1Q 9DA 0.01421 0.4149 3.22581
2 1GET FAD 0.01052 0.46332 3.40909
3 1GET NAP 0.01104 0.46332 3.40909
4 4UYW H1S 0.03946 0.40782 3.78788
5 1OF8 G3P 0.01791 0.40215 3.78788
6 1PI5 SM2 0.03603 0.41728 4.16667
7 3SQP FAD 0.04251 0.45529 6.06061
8 2WPF WPF 0.02912 0.45025 6.06061
9 2WPF FAD 0.02922 0.44893 6.06061
Pocket No.: 6; Query (leader) PDB : 2A9W; Ligand: UMP; Similar sites found: 4
This union binding pocket(no: 6) in the query (biounit: 2a9w.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1YQS BSA 0.04372 0.40628 2.27273
2 3ZGE ASP 0.01605 0.4003 2.65152
3 3A5Y KAA 0.01345 0.42428 3.0303
4 3LF0 ATP 0.01486 0.42027 9.64912
Pocket No.: 7; Query (leader) PDB : 2A9W; Ligand: UMP; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2A9W; Ligand: GA9; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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