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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: 48
This union binding pocket(no: 1) in the query (biounit: 2a9w.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 1PZM 5GP 0.947867
2 3OZG SSI 1.2
3 3OFK SAH 1.38889
4 3DLG GWE 1.89394
5 1QK3 5GP 2.14592
6 2FXV 5GP 2.57732
7 5O3N 4LU 2.65152
8 1EZ0 NAP 3.0303
9 1L1Q 9DA 3.22581
10 6APV 3L4 3.24074
11 4P86 5GP 3.27869
12 2CXG GLC GLC 3.78788
13 6AIX A3P 3.78788
14 2CJF RP4 3.82166
15 1VPM COA 4.14201
16 4Z7X 3CX 4.20168
17 1QHO MAL 4.54545
18 2D24 XYS XYS 4.54545
19 1W5T ANP 4.54545
20 4JJF FE9 4.54545
21 4JJF N2I 4.54545
22 1P4A PCP 4.54545
23 4BUY F37 4.58333
24 4ONC 40B 4.92958
25 4WQQ MAN 4.96454
26 2VBU CDP 5.14706
27 4OUJ LBT 5.30303
28 3R4S SLB 5.68182
29 4JLS 3ZE 5.92105
30 5JQ1 ZPF 6.2069
31 3A5Z KAA 7.32984
32 3HNB 768 7.54717
33 6FCH PRP 7.86517
34 4OWK NGA 7.97101
35 4P83 U5P 8.24176
36 1ICP FMN 8.33333
37 1OBB NAD 8.71212
38 3UR0 SVR 8.71212
39 3UBQ SIA GAL 9.03955
40 1GAR U89 9.90566
41 1RV0 DAN 10
42 4BH1 SIA GAL NAG 10.241
43 1RC0 KT5 10.5263
44 2F5Z FAD 10.9375
45 1QB7 ADE 11.8644
46 1MZV AMP 12.3404
47 5B6D C5P 28.7879
48 1B5E DCM 32.1138
Pocket No.: 2; Query (leader) PDB : 2A9W; Ligand: UMP; Similar sites found with APoc: 11
This union binding pocket(no: 2) in the query (biounit: 2a9w.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 2OGA PGU 1.89394
2 1YQS BSA 2.27273
3 4JIQ 1L5 2.65152
4 4JIQ FMN 2.65152
5 5X2Z 3LM 2.65152
6 2HSA FMN 2.65152
7 3NUB UD0 4.54545
8 5U97 PIT 6.06061
9 1VYP TNF 7.95455
10 3LF0 ATP 9.64912
11 2D4V NAD 14.0152
Pocket No.: 3; Query (leader) PDB : 2A9W; Ligand: GA9; Similar sites found with APoc: 9
This union binding pocket(no: 3) in the query (biounit: 2a9w.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 5YS9 FAD 1.51515
2 3LTW HLZ 2.27273
3 5KF6 TFB 2.65152
4 5KF6 FAD 2.65152
5 3GE7 AFQ 3.0303
6 4DDY DN6 6.46388
7 3E2M E2M 7.02703
8 4D7E FAD 9.84848
9 4HBM 0Y7 15
Pocket No.: 4; Query (leader) PDB : 2A9W; Ligand: GA9; Similar sites found with APoc: 27
This union binding pocket(no: 4) in the query (biounit: 2a9w.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 4EUU BX7 1.89394
2 4Q5M ROC 1.97044
3 6F8B CXH 2.27273
4 6AM8 PLT 2.27273
5 3FSY SCA 2.65152
6 1L1Q 9DA 3.22581
7 1GET NAP 3.40909
8 1GET FAD 3.40909
9 3PPQ CHT 3.78788
10 6F3M NAD 3.78788
11 1OF8 G3P 3.78788
12 4UYW H1S 3.78788
13 6EMU SAM 4.06091
14 5HGZ ACO 4.11523
15 1PI5 SM2 4.16667
16 2EJU SAH 4.16667
17 1T7Q COA 4.54545
18 1T7Q 152 4.54545
19 4Y30 49L 4.92424
20 5HH0 COA 5
21 2WPF WPF 6.06061
22 2WPF FAD 6.06061
23 2NZ5 226 6.06061
24 1VQ2 DDN 6.21762
25 6FP4 E1T 7.57576
26 4WW7 AMP 8.55615
27 4J56 FAD 14.0351
Pocket No.: 5; Query (leader) PDB : 2A9W; Ligand: GA9; Similar sites found with APoc: 5
This union binding pocket(no: 5) in the query (biounit: 2a9w.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 3CV9 VDX 1.89394
2 6APV 3L4 3.24074
3 4M52 FAD 4.93562
4 3SQP FAD 6.06061
5 2RAB NAD 7.19697
Pocket No.: 6; Query (leader) PDB : 2A9W; Ligand: UMP; Similar sites found with APoc: 4
This union binding pocket(no: 6) in the query (biounit: 2a9w.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 3ZGE ASP 2.65152
2 6FLZ MMA 2.77778
3 3A5Y KAA 3.0303
4 2GGX NPJ 6.25
Pocket No.: 7; Query (leader) PDB : 2A9W; Ligand: UMP; Similar sites found with APoc: 7
This union binding pocket(no: 7) in the query (biounit: 2a9w.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 2IHU TP9 2.27273
2 1V5Y 4HC 4.14747
3 1V5Y FMN 4.14747
4 3G6K POP 4.92424
5 3G6K FAD 4.92424
6 5FJN FAD 5.68182
7 1P19 IMP 9.50226
Pocket No.: 8; Query (leader) PDB : 2A9W; Ligand: GA9; Similar sites found with APoc: 1
This union binding pocket(no: 8) in the query (biounit: 2a9w.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 4D57 ARG AMP 2.27273
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