Receptor
PDB id Resolution Class Description Source Keywords
2HQU 2.2 Å EC: 3.6.1.23 HUMAN DUTPASE IN COMPLEX WITH ALPHA,BETA-IMINODUTP AND MAGNE HOMO SAPIENS JELLY-ROLL PROTEIN-SUBSTRATE ANALOGUE LIGAND COMPLEX HYDRO
Ref.: ACTIVE SITE CLOSURE FACILITATES JUXTAPOSITION OF RE ATOMS FOR INITIATION OF CATALYSIS BY HUMAN DUTPASE. FEBS LETT. V. 581 4783 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL C:999;
Invalid;
none;
submit data
35.453 Cl [Cl-]
DUP A:777;
B:777;
C:777;
Valid;
Valid;
Valid;
none;
none;
none;
Kd = 1.6 uM
467.157 C9 H16 N3 O13 P3 C1[C@...
MG A:997;
A:998;
B:999;
C:998;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2HQU 2.2 Å EC: 3.6.1.23 HUMAN DUTPASE IN COMPLEX WITH ALPHA,BETA-IMINODUTP AND MAGNE HOMO SAPIENS JELLY-ROLL PROTEIN-SUBSTRATE ANALOGUE LIGAND COMPLEX HYDRO
Ref.: ACTIVE SITE CLOSURE FACILITATES JUXTAPOSITION OF RE ATOMS FOR INITIATION OF CATALYSIS BY HUMAN DUTPASE. FEBS LETT. V. 581 4783 2007
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 3EHW - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
2 2HQU Kd = 1.6 uM DUP C9 H16 N3 O13 P3 C1[C@@H]([....
3 3ARA ic50 = 0.32 uM MKH C24 H27 N3 O5 S c1ccc(cc1)....
4 3ARN ic50 = 3.9 uM MSJ C17 H23 N3 O5 S CC(C)(CCCO....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 3EHW - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
2 2HQU Kd = 1.6 uM DUP C9 H16 N3 O13 P3 C1[C@@H]([....
3 3ARA ic50 = 0.32 uM MKH C24 H27 N3 O5 S c1ccc(cc1)....
4 3ARN ic50 = 3.9 uM MSJ C17 H23 N3 O5 S CC(C)(CCCO....
5 1Q5H - DUD C9 H14 N2 O11 P2 C1[C@@H]([....
6 2OL0 - DUD C9 H14 N2 O11 P2 C1[C@@H]([....
7 2OKE - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
8 2OL1 - UMP C9 H13 N2 O8 P C1[C@@H]([....
50% Homology Family (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 5NYZ - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
2 5CCO - UMP C9 H13 N2 O8 P C1[C@@H]([....
3 5CCT - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
4 4GV8 Kd = 0.32 uM DUP C9 H16 N3 O13 P3 C1[C@@H]([....
5 3EHW - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
6 2HQU Kd = 1.6 uM DUP C9 H16 N3 O13 P3 C1[C@@H]([....
7 3ARA ic50 = 0.32 uM MKH C24 H27 N3 O5 S c1ccc(cc1)....
8 3ARN ic50 = 3.9 uM MSJ C17 H23 N3 O5 S CC(C)(CCCO....
9 3P48 - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
10 1Q5H - DUD C9 H14 N2 O11 P2 C1[C@@H]([....
11 4OOP - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
12 1F7P - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
13 3F4F - UMP C9 H13 N2 O8 P C1[C@@H]([....
14 1DUC - DUD C9 H14 N2 O11 P2 C1[C@@H]([....
15 1SEH - UMP C9 H13 N2 O8 P C1[C@@H]([....
16 1DUD Ki = 15 uM DUD C9 H14 N2 O11 P2 C1[C@@H]([....
17 1SYL - DUT C9 H15 N2 O14 P3 C1[C@@H]([....
18 2HR6 Kd = 12 uM DUD C9 H14 N2 O11 P2 C1[C@@H]([....
19 2HRM Kd = 287.5 uM UC5 C10 H16 N2 O10 P2 C1[C@@H]([....
20 2OL0 - DUD C9 H14 N2 O11 P2 C1[C@@H]([....
21 2OKE - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
22 2OL1 - UMP C9 H13 N2 O8 P C1[C@@H]([....
23 3H6D - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
24 3HZA - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
25 3LOJ - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
26 1SMC - DUT C9 H15 N2 O14 P3 C1[C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DUP; Similar ligands found: 35
No: Ligand ECFP6 Tc MDL keys Tc
1 DUP 1 1
2 DUN 0.816901 1
3 DU 0.742857 0.956522
4 UMP 0.742857 0.956522
5 DUD 0.739726 0.971014
6 DUT 0.701299 0.971014
7 UC5 0.671053 0.957143
8 DUT MG 0.621951 0.876712
9 DUS 0.6 0.820513
10 UMP AF3 PO4 0.595238 0.842105
11 DUR 0.585714 0.842857
12 2KH 0.585366 0.915493
13 UM3 0.506329 0.914286
14 DU DU DU DU BRU DU DU 0.495238 0.831169
15 DDN 0.47561 0.956522
16 DU4 0.472527 0.730769
17 BRU 0.458824 0.891892
18 DDU 0.453333 0.722222
19 DUA 0.450549 0.776316
20 DU3 0.450549 0.773333
21 TYD 0.449438 0.930556
22 UFP 0.447059 0.891892
23 5HU 0.44186 0.930556
24 TMP 0.44186 0.916667
25 5IU 0.436782 0.891892
26 UNP 0.434783 0.915493
27 YYY 0.433333 0.90411
28 UDP 0.431818 0.887324
29 TTP 0.430108 0.930556
30 DC 0.425287 0.890411
31 DCM 0.425287 0.890411
32 UTP 0.417582 0.887324
33 DCP 0.414894 0.90411
34 U5P 0.411765 0.873239
35 BVP 0.408602 0.90411
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2HQU; Ligand: DUP; Similar sites found: 31
This union binding pocket(no: 1) in the query (biounit: 2hqu.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3QDY CBS 0.002296 0.45528 None
2 4FGC PQ0 0.003677 0.44917 None
3 3QDU CBS CBS 0.00573 0.43598 None
4 4Z2S NDG 0.02783 0.40072 1.40845
5 4Z2S NAG 0.02783 0.40072 1.40845
6 2YPI PGA 0.01514 0.40491 2.43902
7 5HVJ ANP 0.01364 0.41625 3.04878
8 1RL4 BRR 0.01223 0.4137 3.04878
9 5IJJ I6P 0.009464 0.42589 3.65854
10 2MBR FAD 0.01438 0.42052 3.65854
11 2BWN SIN 0.02512 0.40214 3.65854
12 4JLS 3ZE 0.01916 0.40982 3.94737
13 1XS1 DUT 0.00002025 0.50856 5.4878
14 3LXI CAM 0.02177 0.4064 5.4878
15 5TE1 7A2 0.01983 0.40317 6.09756
16 4D52 GXL 0.01306 0.42347 6.70732
17 4D52 GIV 0.01306 0.42347 6.70732
18 3BP1 GUN 0.0159 0.42035 7.92683
19 5TCI MLI 0.02301 0.40331 7.92683
20 4B2D SER 0.02013 0.41882 8.53659
21 3HRD FAD 0.01739 0.40637 8.53659
22 1N13 AG2 0.02533 0.40281 10.6195
23 2QQC AG2 0.01999 0.4083 10.7143
24 1BRW URA 0.0291 0.40103 12.8049
25 5VZ0 2BA 0.01335 0.41178 13.4146
26 5OFW 9TW 0.02183 0.40559 14.0244
27 5N53 8NB 0.02425 0.40485 14.0244
28 4JB1 FAD 0.01315 0.41793 15.2439
29 4JB1 NAP 0.01265 0.41793 15.2439
30 2JBH 5GP 0.02031 0.40266 15.8537
31 4XJC TTP 0.00002352 0.49457 23.7805
Pocket No.: 2; Query (leader) PDB : 2HQU; Ligand: DUP; 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: 2hqu.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2HQU; Ligand: DUP; 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: 2hqu.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback