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Receptor
PDB id Resolution Class Description Source Keywords
2QCG 1.75 Å EC: 4.1.1.23 CRYSTAL STRUCTURE OF THE OROTIDINE-5'-MONOPHOSPHATE DECARBOX DOMAIN OF HUMAN UMP SYNTHASE BOUND TO 5-BROMO-UMP HOMO SAPIENS UMP SYNTHASE DECARBOXYLASE CATALYTIC PROFICIENCY LYASE
Ref.: STRUCTURES OF THE HUMAN OROTIDINE-5'-MONOPHOSPHATE DECARBOXYLASE SUPPORT A COVALENT MECHANISM AND PROV FRAMEWORK FOR DRUG DESIGN. STRUCTURE V. 16 82 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5BU A:1;
B:2;
Valid;
Valid;
none;
none;
submit data
403.077 C9 H12 Br N2 O9 P C1=C(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3MI2 1.2 Å EC: 4.1.1.23 CRYSTAL STRUCTURE OF HUMAN OROTIDINE-5'-MONOPHOSPHATE DECARB COMPLEXED WITH PYRAZOFURIN MONOPHOSPHATE HOMO SAPIENS UMP SYNTHASE OROTIDINE 5-prime -MONOPHOSPHATE DECARBOXYLASE PYRAMONOPHOSPHATE LYASE
Ref.: STRUCTURAL DETERMINANTS FOR THE INHIBITORY LIGANDS OROTIDINE-5'-MONOPHOSPHATE DECARBOXYLASE. BIOORG.MED.CHEM. V. 18 4032 2010
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3EWZ ic50 = 79 uM CNU C10 H12 N3 O9 P C1=C(C(=O)....
2 3EX2 ic50 ~ 200 uM 6CN C10 H12 N3 O9 P C1=C(N(C(=....
3 2QCG - 5BU C9 H12 Br N2 O9 P C1=C(C(=O)....
4 3MI2 Ki = 0.0000251 mM PFU C9 H14 N3 O9 P C([C@@H]1[....
5 3L0N ic50 = 1680 uM S5P C9 H13 N2 O9 P S C1=C(N(C(=....
6 2QCL - OMP C10 H13 N2 O11 P C1=C(N(C(=....
7 3L0K ic50 = 24 uM 6AU C11 H15 N2 O10 P CC(=O)C1=C....
8 3EWY - U5P C9 H13 N2 O9 P C1=CN(C(=O....
9 3EX1 - U5P C9 H13 N2 O9 P C1=CN(C(=O....
10 3EX4 - BMP C9 H13 N2 O10 P C1=C(N(C(=....
11 2QCF - 5FU C9 H12 F N2 O9 P C1=C(C(=O)....
12 2QCM - JW5 C10 H15 N2 O10 P C1=C(N(C(=....
13 2QCH - UMP C9 H13 N2 O8 P C1[C@@H]([....
14 3EWX - BMP C9 H13 N2 O10 P C1=C(N(C(=....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3EWZ ic50 = 79 uM CNU C10 H12 N3 O9 P C1=C(C(=O)....
2 3EX2 ic50 ~ 200 uM 6CN C10 H12 N3 O9 P C1=C(N(C(=....
3 2QCG - 5BU C9 H12 Br N2 O9 P C1=C(C(=O)....
4 3MI2 Ki = 0.0000251 mM PFU C9 H14 N3 O9 P C([C@@H]1[....
5 3L0N ic50 = 1680 uM S5P C9 H13 N2 O9 P S C1=C(N(C(=....
6 2QCL - OMP C10 H13 N2 O11 P C1=C(N(C(=....
7 3L0K ic50 = 24 uM 6AU C11 H15 N2 O10 P CC(=O)C1=C....
8 3EWY - U5P C9 H13 N2 O9 P C1=CN(C(=O....
9 3EX1 - U5P C9 H13 N2 O9 P C1=CN(C(=O....
10 3EX4 - BMP C9 H13 N2 O10 P C1=C(N(C(=....
11 2QCF - 5FU C9 H12 F N2 O9 P C1=C(C(=O)....
12 2QCM - JW5 C10 H15 N2 O10 P C1=C(N(C(=....
13 2QCH - UMP C9 H13 N2 O8 P C1[C@@H]([....
14 3EWX - BMP C9 H13 N2 O10 P C1=C(N(C(=....
15 4HKP - TKW C9 H14 N3 O9 P C1=C(C(=NC....
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3EWZ ic50 = 79 uM CNU C10 H12 N3 O9 P C1=C(C(=O)....
2 3EX2 ic50 ~ 200 uM 6CN C10 H12 N3 O9 P C1=C(N(C(=....
3 2QCG - 5BU C9 H12 Br N2 O9 P C1=C(C(=O)....
4 3MI2 Ki = 0.0000251 mM PFU C9 H14 N3 O9 P C([C@@H]1[....
5 3L0N ic50 = 1680 uM S5P C9 H13 N2 O9 P S C1=C(N(C(=....
6 2QCL - OMP C10 H13 N2 O11 P C1=C(N(C(=....
7 3L0K ic50 = 24 uM 6AU C11 H15 N2 O10 P CC(=O)C1=C....
8 3EWY - U5P C9 H13 N2 O9 P C1=CN(C(=O....
9 3EX1 - U5P C9 H13 N2 O9 P C1=CN(C(=O....
10 3EX4 - BMP C9 H13 N2 O10 P C1=C(N(C(=....
11 2QCF - 5FU C9 H12 F N2 O9 P C1=C(C(=O)....
12 2QCM - JW5 C10 H15 N2 O10 P C1=C(N(C(=....
13 2QCH - UMP C9 H13 N2 O8 P C1[C@@H]([....
14 3EWX - BMP C9 H13 N2 O10 P C1=C(N(C(=....
15 1DQX Ki = 9 pM BMP C9 H13 N2 O10 P C1=C(N(C(=....
16 3GDT - UP6 C8 H12 N3 O9 P C1=NN(C(=O....
17 3GDL - UP6 C8 H12 N3 O9 P C1=NN(C(=O....
18 4HKP - TKW C9 H14 N3 O9 P C1=C(C(=NC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5BU; Similar ligands found: 47
No: Ligand ECFP6 Tc MDL keys Tc
1 5BU 1 1
2 5FU 0.69697 0.971429
3 CNU 0.647887 0.902778
4 GPU 0.621212 0.819444
5 BRU 0.575342 0.917808
6 U5P 0.56338 0.927536
7 U 0.56338 0.927536
8 5GW 0.505882 0.890411
9 C5P 0.486842 0.876712
10 C 0.486842 0.876712
11 CAR 0.486842 0.876712
12 H2U 0.486486 0.849315
13 TKW 0.480519 0.890411
14 UP6 0.48 0.824324
15 5HM 0.468354 0.855263
16 4GW 0.467391 0.866667
17 FNU 0.461538 0.918919
18 16B 0.455696 0.842105
19 BMP 0.454545 0.915493
20 S5P 0.454545 0.866667
21 BMQ 0.453333 0.873239
22 5UD 0.450704 0.833333
23 NUP 0.448718 0.890411
24 U6M 0.448718 0.928571
25 UDP 0.444444 0.914286
26 6CN 0.444444 0.902778
27 JW5 0.443038 0.915493
28 44P 0.443038 0.876712
29 ICR 0.443038 0.776316
30 2KH 0.440476 0.888889
31 UNP 0.430233 0.888889
32 2GW 0.43 0.853333
33 UTP 0.428571 0.914286
34 6AU 0.426829 0.928571
35 OMP 0.426829 0.928571
36 2OM 0.419753 0.861111
37 5IU 0.414634 0.891892
38 GPK 0.413333 0.794521
39 UDP UDP 0.409639 0.885714
40 UFP 0.407407 0.891892
41 8GM 0.406977 0.822785
42 O7M 0.406977 0.902778
43 UPU 0.404494 0.887324
44 5HU 0.402439 0.828947
45 TMP 0.402439 0.84
46 1GW 0.401869 0.820513
47 GPQ 0.4 0.794521
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3MI2; Ligand: PFU; Similar sites found with APoc: 112
This union binding pocket(no: 1) in the query (biounit: 3mi2.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
1 2BTM PGA 1.5873
2 1LBF 137 2.02429
3 3N9R TD3 2.15054
4 2Q3R FMN 2.15054
5 1PCA VAL 2.15054
6 2DUR MAN MAN 2.15054
7 1LYX PGA 2.41935
8 4AVV CD 2.45098
9 1GVF PGH 2.50896
10 2FJK 13P 2.50896
11 3GAY P6T 2.50896
12 1FDJ 13P 2.86738
13 2P5B OGA 2.86738
14 4LUT DCS 2.86738
15 4IXH IMP 2.86738
16 1QPR PPC 2.86738
17 1B09 PC 2.91262
18 2B4B B33 2.92398
19 2O66 FLC 2.96296
20 3MMH SME 2.99401
21 4UTU LRY 3.05677
22 4UTW RFW 3.05677
23 3GLC R5P 3.22581
24 4ETZ C2E 3.367
25 2F6U CIT 3.4188
26 3OVR 5SP 3.50877
27 5AHN IMP 3.58423
28 4QNW FMN 3.58423
29 2G50 PYR 3.58423
30 3VKC FPQ 3.84615
31 1JCM 137 3.861
32 3U6W KIV 3.94265
33 2OEM 1AE 3.94265
34 3WJO IPE 3.94265
35 2Z3U CRR 3.94265
36 4V15 PLP 3.94265
37 1UZH CAP 3.94265
38 1QDS PGA 3.98406
39 2W5P CL8 4.02685
40 6BVE PGA 4.08163
41 1VKF CIT 4.25532
42 2VDH CAP 4.28571
43 2V67 CAP 4.28571
44 2V63 CAP 4.28571
45 2V6A CAP 4.28571
46 2V68 CAP 4.28571
47 5OCS FMN 4.30108
48 3P3Z P3Z 4.30108
49 4JN6 OXL 4.30108
50 4YMZ 13P 4.38247
51 4NAE 1GP 4.44444
52 5NXX 3Q7 4.47761
53 1Z44 FMN 4.6595
54 3B0P FMN 4.6595
55 4KCT PYR 4.6595
56 1Z48 FMN 4.6595
57 1Z42 FMN 4.6595
58 1Z41 FMN 4.6595
59 4BI7 PGA 4.66926
60 1RBL CAP 5.01792
61 5T9C G3P 5.22388
62 2YPI PGA 5.26316
63 1M5W DXP 5.34979
64 3W9Z FMN 5.37634
65 1UZD CAP 5.37634
66 5YJS SAL 5.37634
67 6GN6 GLC 5.37634
68 1TRD PGH 5.6
69 5KJW 53C 5.73477
70 4LOO SB4 5.73477
71 1R6W 164 5.73477
72 3UWV 2PG 5.74713
73 5CSS G3P 5.75221
74 1C1L GAL BGC 5.83942
75 3SCH TB6 6.06061
76 1W8S FBP 6.08365
77 1O5Q PYR 6.09319
78 5VSM 5AD 6.09319
79 2FKA BEF 6.20155
80 3EXS 5RP 6.33484
81 5EYW PGA 6.4257
82 3CTL S6P 6.49351
83 2VD9 EPC 6.81004
84 2VD9 IN5 6.81004
85 4TO8 FLC 6.81004
86 1SW0 PGA 6.85484
87 1Q6O LG6 6.94444
88 2OMN IPH 7.52688
89 2RHQ GAX 7.52688
90 2FLI DX5 7.72727
91 3N75 G4P 7.8853
92 4RW3 IPD 7.8853
93 4JEJ 1GP 8.19672
94 2BO4 FLC 8.24373
95 5TCI MLI 8.33333
96 4IP7 FLC 8.60215
97 4A59 AMP 8.60215
98 3TAO PGH 8.61423
99 3QH2 3NM 9.04977
100 4EWN 0VR 9.48617
101 1UJP CIT 9.5941
102 1IR2 CAP 10
103 2OO0 PLP 10.3943
104 5U97 PIT 10.3943
105 5N9Z CAP 10.7914
106 4AF0 IMP 11.828
107 1L5Y BEF 12.2581
108 5GJO PLP 12.5448
109 4I9A NCN 13.6201
110 3HRD NIO 14.375
111 1WDD CAP 25.7812
112 2FFC U5P 26.5233
Pocket No.: 2; Query (leader) PDB : 3MI2; Ligand: PFU; Similar sites found with APoc: 5
This union binding pocket(no: 2) in the query (biounit: 3mi2.bio1) has 47 residues
No: Leader PDB Ligand Sequence Similarity
1 2C49 ADN 2.86738
2 1CKM GTP 8.96057
3 2Y7G AAE 9.319
4 3UKR CKH 10.0358
5 1OF8 G3P 11.828
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