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Receptor
PDB id Resolution Class Description Source Keywords
2AAZ 2.08 Å EC: 2.1.1.45 CRYPTOCOCCUS NEOFORMANS THYMIDYLATE SYNTHASE COMPLEXED WITH AND AN ANTIFOLATE FILOBASIDIELLA NEOFORMANS METHYL TRANSFERASE NUCLEOTIDE BIOSYNTHESIS 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
CB3 A:2351;
B:2401;
C:2451;
D:2501;
E:2551;
F:2601;
G:2651;
H:2701;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
477.469 C24 H23 N5 O6 C#CCN...
UMP A:350;
B:400;
C:450;
D:500;
E:550;
F:600;
G:650;
H:700;
I:350;
J:400;
K:450;
L:500;
M:550;
N:600;
O:650;
P:700;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
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
2AAZ 2.08 Å EC: 2.1.1.45 CRYPTOCOCCUS NEOFORMANS THYMIDYLATE SYNTHASE COMPLEXED WITH AND AN ANTIFOLATE FILOBASIDIELLA NEOFORMANS METHYL TRANSFERASE NUCLEOTIDE BIOSYNTHESIS 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 2AAZ - UMP C9 H13 N2 O8 P C1[C@@H]([....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 4E28 Ki = 1.3 uM 0MZ C19 H15 F3 N4 O3 S c1ccc(c(c1....
2 5X66 Kd = 1.19 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
3 1I00 Kd = 0.46 uM D16 C21 H22 N4 O6 S CC1=NC(=O)....
4 1HVY - D16 C21 H22 N4 O6 S CC1=NC(=O)....
5 5X67 Kd = 1.19 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
6 5X5D Kd = 1.19 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
7 5H39 - UMP C9 H13 N2 O8 P C1[C@@H]([....
8 5H3A - D16 C21 H22 N4 O6 S CC1=NC(=O)....
9 1F28 Ki = 16 nM F89 C27 H24 N4 O6 CC1=Nc2ccc....
10 2AAZ - UMP C9 H13 N2 O8 P C1[C@@H]([....
50% Homology Family (55)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4E28 Ki = 1.3 uM 0MZ C19 H15 F3 N4 O3 S c1ccc(c(c1....
2 1LCA - UMP C9 H13 N2 O8 P C1[C@@H]([....
3 1VZC - UFP C9 H12 F N2 O8 P C1[C@@H]([....
4 1LCB - TMP C10 H15 N2 O8 P CC1=CN(C(=....
5 1BO7 - U C9 H13 N2 O9 P C1=CN(C(=O....
6 2G8A - UMP C9 H13 N2 O8 P C1[C@@H]([....
7 1JMI Kd = 0.87 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
8 1VZE - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
9 1BO8 - U C9 H13 N2 O9 P C1=CN(C(=O....
10 1BPJ - UMP C9 H13 N2 O8 P C1[C@@H]([....
11 1VZA - UMP C9 H13 N2 O8 P C1[C@@H]([....
12 1NJE Kd = 160 uM DCM C9 H14 N3 O7 P C1[C@@H]([....
13 1JMH - UMP C9 H13 N2 O8 P C1[C@@H]([....
14 1TSL Ki = 0.7 uM A15 C24 H14 Cl2 O4 c1cc2cccc3....
15 2G86 Kd = 0.44 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
16 1VZD - UFP C9 H12 F N2 O8 P C1[C@@H]([....
17 1NJD Kd = 2.7 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
18 1BP6 - UMP C9 H13 N2 O8 P C1[C@@H]([....
19 1TVV - UMP C9 H13 N2 O8 P C1[C@@H]([....
20 1TVU - UMP C9 H13 N2 O8 P C1[C@@H]([....
21 1NJC Kd = 2.8 uM DCM C9 H14 N3 O7 P C1[C@@H]([....
22 1LCE - UMP C9 H13 N2 O8 P C1[C@@H]([....
23 1TSY Kd = 11 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
24 1BP0 Kd = 4 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
25 1NJA Kd = 0.49 uM DCM C9 H14 N3 O7 P C1[C@@H]([....
26 1VZB - UMP C9 H13 N2 O8 P C1[C@@H]([....
27 2G89 - UMP C9 H13 N2 O8 P C1[C@@H]([....
28 1TSX - UMP C9 H13 N2 O8 P C1[C@@H]([....
29 1JMF Kd = 1.7 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
30 1JMG Kd = 0.85 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
31 1TVW - UMP C9 H13 N2 O8 P C1[C@@H]([....
32 2G8D - UMP C9 H13 N2 O8 P C1[C@@H]([....
33 5X66 Kd = 1.19 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
34 1I00 Kd = 0.46 uM D16 C21 H22 N4 O6 S CC1=NC(=O)....
35 1HVY - D16 C21 H22 N4 O6 S CC1=NC(=O)....
36 5X67 Kd = 1.19 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
37 5X5D Kd = 1.19 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
38 1BJG - TMF C20 H21 N7 O6 c1cc(ccc1C....
39 2VET - UMP C9 H13 N2 O8 P C1[C@@H]([....
40 2FTO - TMP C10 H15 N2 O8 P CC1=CN(C(=....
41 1TYS Kd = 3.27 uM DHF C19 H21 N7 O6 c1cc(ccc1C....
42 2BBQ - PFG C39 H44 N8 O15 C#CC[N@](C....
43 1BID - UMP C9 H13 N2 O8 P C1[C@@H]([....
44 4LRR Ki = 6 uM CF9 C18 H9 N O6 c1cc2c(ccc....
45 1AOB - DDU C9 H12 N2 O4 C[C@@H]1[C....
46 1F4E Ki = 1.1 mM TPR C12 H15 N O4 S Cc1ccc(cc1....
47 1BDU - DUR C9 H12 N2 O5 C1[C@@H]([....
48 1TRG - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
49 2TSC - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
50 2KCE Ki = 0.67 uM D16 C21 H22 N4 O6 S CC1=NC(=O)....
51 5J7W Ki = 13 uM MTX C20 H22 N8 O5 CN(Cc1cnc2....
52 5H39 - UMP C9 H13 N2 O8 P C1[C@@H]([....
53 5H3A - D16 C21 H22 N4 O6 S CC1=NC(=O)....
54 1F28 Ki = 16 nM F89 C27 H24 N4 O6 CC1=Nc2ccc....
55 2AAZ - UMP C9 H13 N2 O8 P C1[C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CB3; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 CB3 1 1
2 PFG 0.902174 0.96875
3 DZF 0.459459 0.861538
4 NHS 0.445455 0.870968
5 3YA 0.433628 0.771429
6 3Y9 0.428571 0.782609
7 D16 0.422414 0.753425
8 9L9 0.419048 0.742857
9 83A 0.417391 0.811594
10 THF 0.40678 0.783784
11 1JY 0.406015 0.811594
12 DDF 0.405172 0.739726
13 21V 0.405172 0.739726
14 DHF 0.403509 0.785714
15 LYA 0.401786 0.794118
16 1YA 0.4 0.828571
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 : 2AAZ; Ligand: UMP; Similar sites found with APoc: 24
This union binding pocket(no: 1) in the query (biounit: 2aaz.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 2CXG GLC GLC 1.26183
2 1RC0 KT5 2.39234
3 5LRT ADP 2.52366
4 4UZI IMD 2.52366
5 3R4S SLB 2.52366
6 3TW1 AHN 2.53165
7 4P86 5GP 2.73224
8 1GAR U89 3.30189
9 5JQ1 ZPF 3.44828
10 2D24 XYS XYS 3.78549
11 3P7G MAN 4.10959
12 5ZRR 9J3 4.15094
13 1PZM 5GP 4.73934
14 3MBI HSX 4.87805
15 4P83 U5P 5.49451
16 4OWK NGA 5.7971
17 4WQQ MAN 7.0922
18 5WHT SIA 7.97101
19 1T0S BML 8.51735
20 4RF7 ARG 8.51735
21 1B5E DCM 13.8211
22 1QHO MAL 17.9811
23 5B6D C5P 21.1356
24 6APV 3L4 21.2963
Pocket No.: 2; Query (leader) PDB : 2AAZ; Ligand: CB3; Similar sites found with APoc: 12
This union binding pocket(no: 2) in the query (biounit: 2aaz.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 3THR C2F 1.70648
2 4OB6 S2T 1.89274
3 4D57 ARG AMP 2.2082
4 3WCA FPS 2.2082
5 2H7C COA 3.15457
6 4LY9 S6P 3.15457
7 4LY9 1YY 3.15457
8 5KOD IAC 3.15457
9 4L9Z OXL 4.10095
10 4PNE SAH 5.96026
11 1I7A PHE 7.20721
12 3P2H MTA 11.9403
Pocket No.: 3; Query (leader) PDB : 2AAZ; Ligand: UMP; Similar sites found with APoc: 3
This union binding pocket(no: 3) in the query (biounit: 2aaz.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1TDF FAD 3.79747
2 5F1V 3VN 6.06061
3 1QKQ MAN 7.04225
Pocket No.: 4; Query (leader) PDB : 2AAZ; Ligand: CB3; Similar sites found with APoc: 1
This union binding pocket(no: 4) in the query (biounit: 2aaz.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 3GE7 AFQ 6.30915
Pocket No.: 5; Query (leader) PDB : 2AAZ; Ligand: CB3; Similar sites found with APoc: 1
This union binding pocket(no: 5) in the query (biounit: 2aaz.bio4) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 6CS8 F9Y 6.27063
Pocket No.: 6; Query (leader) PDB : 2AAZ; Ligand: UMP; Similar sites found with APoc: 6
This union binding pocket(no: 6) in the query (biounit: 2aaz.bio4) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4RDN 6MD 1.79641
2 2DFV NAD 2.83912
3 4I3V NAD 3.47003
4 4KQW NAP 4.4164
5 2FXV 5GP 4.63918
6 2VBU CDP 19.1176
Pocket No.: 7; Query (leader) PDB : 2AAZ; Ligand: CB3; Similar sites found with APoc: 1
This union binding pocket(no: 7) in the query (biounit: 2aaz.bio4) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 3KPB SAM 6.55738
Pocket No.: 8; Query (leader) PDB : 2AAZ; Ligand: UMP; Similar sites found with APoc: 6
This union binding pocket(no: 8) in the query (biounit: 2aaz.bio4) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4OUJ LBT 1.9544
2 4MRP GSH 2.83912
3 6FLZ MMA 6.94444
4 5FII PHE 8.82353
5 2O3Z AI7 11.8081
6 4XQC NAD 13.5647
Pocket No.: 9; Query (leader) PDB : 2AAZ; Ligand: UMP; Similar sites found with APoc: 7
This union binding pocket(no: 9) in the query (biounit: 2aaz.bio7) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1CSI CMX 2.52366
2 1CSI OAA 2.52366
3 5TOW ADN 3.47003
4 5TOW NAI 3.47003
5 1KZN CBN 3.90244
6 2GGX NPJ 5
7 5BRT FAD 9.14826
Pocket No.: 10; Query (leader) PDB : 2AAZ; Ligand: UMP; Similar sites found with APoc: 2
This union binding pocket(no: 10) in the query (biounit: 2aaz.bio7) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 3FPF TNA 6.04027
2 3FPF MTA 6.04027
Pocket No.: 11; Query (leader) PDB : 2AAZ; 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: 11) in the query (biounit: 2aaz.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 2AAZ; Ligand: CB3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 2aaz.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 13; Query (leader) PDB : 2AAZ; Ligand: UMP; Similar sites found with APoc: 2
This union binding pocket(no: 13) in the query (biounit: 2aaz.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1Q9I TEO 4.4164
2 1Q9I FAD 4.4164
Pocket No.: 14; Query (leader) PDB : 2AAZ; Ligand: CB3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 14) in the query (biounit: 2aaz.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 15; Query (leader) PDB : 2AAZ; Ligand: UMP; Similar sites found with APoc: 1
This union binding pocket(no: 15) in the query (biounit: 2aaz.bio3) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 3MYZ TFX 14
Pocket No.: 16; Query (leader) PDB : 2AAZ; 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: 16) in the query (biounit: 2aaz.bio3) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 17; Query (leader) PDB : 2AAZ; Ligand: CB3; Similar sites found with APoc: 1
This union binding pocket(no: 17) in the query (biounit: 2aaz.bio3) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 3V66 D3A 7.57098
Pocket No.: 18; Query (leader) PDB : 2AAZ; Ligand: CB3; Similar sites found with APoc: 1
This union binding pocket(no: 18) in the query (biounit: 2aaz.bio3) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 2ZMF CMP 2.1164
Pocket No.: 19; Query (leader) PDB : 2AAZ; 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: 19) in the query (biounit: 2aaz.bio8) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 20; Query (leader) PDB : 2AAZ; 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: 20) in the query (biounit: 2aaz.bio8) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 21; Query (leader) PDB : 2AAZ; Ligand: UMP; Similar sites found with APoc: 2
This union binding pocket(no: 21) in the query (biounit: 2aaz.bio6) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 4C2C ALA ALA ALA 2.2082
2 1LVW TYD 3.05085
Pocket No.: 22; Query (leader) PDB : 2AAZ; Ligand: UMP; Similar sites found with APoc: 1
This union binding pocket(no: 22) in the query (biounit: 2aaz.bio6) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 5BRT CH9 9.14826
Pocket No.: 23; Query (leader) PDB : 2AAZ; Ligand: UMP; Similar sites found with APoc: 2
This union binding pocket(no: 23) in the query (biounit: 2aaz.bio5) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 2QA1 FAD 3.47003
2 4GQY AMP 7.27273
Pocket No.: 24; Query (leader) PDB : 2AAZ; 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: 24) in the query (biounit: 2aaz.bio5) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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