Receptor
PDB id Resolution Class Description Source Keywords
3S9Y 1.7 Å EC: 4.1.1.23 CRYSTAL STRUCTURE OF P. FALCIPARUM OROTIDINE 5'-MONOPHOSPHAT DECARBOXYLASE COMPLEXED WITH 5-FLUORO-6-AMINO-UMP IN SPACE P RODUCED FROM 5-FLUORO-6-AZIDO-UMP PLASMODIUM FALCIPARUM P. FALCIPARUM OROTIDINE 5-prime -MONOPHOSPHATE DECARBOXYLASE 5-FAMINO-UMP 5-FLUORO-6-AZIDO-UMP DECARBOXYLASE LYASE
Ref.: STRUCTURE-ACTIVITY RELATIONSHIPS OF OROTIDINE-5'-MONOPHOSPHATE DECARBOXYLASE INHIBITORS ANTICANCER AGENTS. J.MED.CHEM. V. 52 1648 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FNU A:324;
B:324;
C:324;
D:324;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 16.6 uM
357.186 C9 H13 F N3 O9 P C([C@...
P6G B:3003;
C:3002;
Invalid;
Invalid;
none;
none;
submit data
282.331 C12 H26 O7 C(COC...
PEG B:3001;
Invalid;
none;
submit data
106.12 C4 H10 O3 C(COC...
PGE B:3000;
Invalid;
none;
submit data
150.173 C6 H14 O4 C(COC...
SO4 B:2000;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2Q8Z 1.8 Å EC: 4.1.1.23 CRYSTAL STRUCTURE OF PLASMODIUM FALCIPARUM OROTIDINE 5'-PHOS DECARBOXYLASE COMPLEXED WITH 6-AMINO-UMP PLASMODIUM FALCIPARUM PLASMODIUM FALCIPARUM OROTIDINE 5-prime -PHOSPHATE DECARBOXYLASEUMP LYASE
Ref.: STRUCTURE-ACTIVITY RELATIONSHIPS OF C6-URIDINE DERI TARGETING PLASMODIA OROTIDINE MONOPHOSPHATE DECARBO J.MED.CHEM. V. 51 439 2008
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3VI2 - HMZ C11 H12 O5 COc1ccc(c(....
2 3S9Y Ki = 16.6 uM FNU C9 H13 F N3 O9 P C([C@@H]1[....
3 2Q8Z Ki = 2.1 uM NUP C9 H14 N3 O9 P C1=C(N(C(=....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2FFC - U5P C9 H13 N2 O9 P C1=CN(C(=O....
2 3VI2 - HMZ C11 H12 O5 COc1ccc(c(....
3 3S9Y Ki = 16.6 uM FNU C9 H13 F N3 O9 P C([C@@H]1[....
4 2Q8Z Ki = 2.1 uM NUP C9 H14 N3 O9 P C1=C(N(C(=....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2FFC - U5P C9 H13 N2 O9 P C1=CN(C(=O....
2 3VI2 - HMZ C11 H12 O5 COc1ccc(c(....
3 3S9Y Ki = 16.6 uM FNU C9 H13 F N3 O9 P C([C@@H]1[....
4 2Q8Z Ki = 2.1 uM NUP C9 H14 N3 O9 P C1=C(N(C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FNU; Similar ligands found: 28
No: Ligand ECFP6 Tc MDL keys Tc
1 FNU 1 1
2 6CN 0.581081 0.855263
3 NUP 0.569444 0.945205
4 BMQ 0.557143 0.826667
5 BMP 0.534247 0.917808
6 S5P 0.534247 0.87013
7 8GM 0.531646 0.85
8 U6M 0.527027 0.878378
9 JW5 0.52 0.866667
10 5FU 0.513514 0.945205
11 8OP 0.5 0.8
12 6AU 0.5 0.878378
13 OMP 0.5 0.878378
14 O7M 0.47561 0.855263
15 H2U 0.466667 0.805195
16 O7E 0.464286 0.855263
17 5BU 0.461538 0.918919
18 CNU 0.444444 0.855263
19 UP6 0.441558 0.782051
20 U5P 0.441558 0.876712
21 2OM 0.4375 0.815789
22 G8D 0.426966 0.8625
23 8GT 0.417582 0.8625
24 CAR 0.4125 0.88
25 C5P 0.4125 0.88
26 C 0.4125 0.88
27 TKW 0.407407 0.893333
28 8OD 0.406593 0.8125
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2Q8Z; Ligand: NUP; Similar sites found: 91
This union binding pocket(no: 1) in the query (biounit: 2q8z.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4IP7 FLC 0.0029 0.45564 1.16959
2 2TPS TPS 0.003235 0.41168 1.32159
3 3R4S SLB 0.003777 0.45052 1.75439
4 2ET1 GLV 0.01332 0.4223 1.99005
5 1RYO OXL 0.01375 0.40095 2.14067
6 2C91 NAP 0.009144 0.40337 2.36686
7 1SW1 PBE 0.02129 0.41297 2.54545
8 1PZ1 NAP 0.003418 0.41223 2.7027
9 2FLI DX5 0.0001919 0.44983 2.72727
10 2BTM PGA 0.01092 0.42113 2.77778
11 1QDS PGA 0.008631 0.42186 2.78884
12 2BYC FMN 0.0122 0.40666 2.91971
13 3F8D FAD 0.01106 0.4257 2.92398
14 2DW7 SRT 0.01535 0.41362 2.92398
15 4TO8 FLC 0.001869 0.44565 3.08219
16 1WDD CAP 0.0018 0.4075 3.125
17 3VKC FPQ 0.001135 0.43408 3.14685
18 1ZGS XMM 0.03088 0.40411 3.21637
19 1SW0 PGA 0.007679 0.42013 3.22581
20 2YPI PGA 0.007287 0.42549 3.23887
21 1UZH CAP 0.001681 0.42689 3.50877
22 2J5V PCA 0.03841 0.40974 3.50877
23 1T9D P22 0.01731 0.41531 3.54505
24 4K6B GLU 0.02861 0.4039 3.72671
25 3GLC R5P 0.006744 0.42285 3.72881
26 1DE6 RNS 0.01569 0.40516 3.75587
27 3AVR OGA 0.01598 0.41874 3.80117
28 1IR1 CAP 0.005694 0.40773 4.06504
29 3QH2 3NM 0.003505 0.45138 4.0724
30 2V68 CAP 0.001575 0.43178 4.28571
31 1IR2 CAP 0.001668 0.42702 4.28571
32 2V67 CAP 0.001849 0.42514 4.28571
33 2V6A CAP 0.001382 0.41159 4.28571
34 2VDH CAP 0.001881 0.41075 4.28571
35 2V63 CAP 0.001956 0.41006 4.28571
36 1P7T PYR 0.006106 0.43627 4.38596
37 4XH0 ADP 0.02011 0.41157 4.38596
38 3SXF BK5 0.005647 0.41111 4.38596
39 3IT7 TLA 0.002316 0.46639 4.3956
40 5EYW PGA 0.01063 0.42173 4.41767
41 1H5R THM 0.0196 0.40423 4.43686
42 3CV2 OXL 0.007481 0.43555 4.51128
43 1PS9 FMN 0.002086 0.41144 4.67836
44 4EWN 0VR 0.00154 0.44442 4.74308
45 1M5W DXP 0.005353 0.44184 4.93827
46 1SZO CAX 0.01679 0.41541 5.05837
47 1GUI BGC BGC BGC BGC BGC BGC 0.009628 0.42859 5.16129
48 1JCM 137 0.0009599 0.40938 5.40541
49 1Z44 FMN 0.008014 0.41527 5.55556
50 4L80 OXL 0.01487 0.41451 5.55556
51 1Z41 FMN 0.007289 0.41341 5.55556
52 5VE5 GSH 0.02616 0.40577 5.55556
53 3CV6 NAP 0.007066 0.41248 5.57276
54 3CV6 HXS 0.007457 0.41248 5.57276
55 2Y88 2ER 0.002501 0.42855 5.7377
56 4JEJ 1GP 0.0004077 0.41013 5.7377
57 3KDN CAP 0.006316 0.42212 5.84795
58 3GAY P6T 0.00416 0.4136 5.84795
59 5A5W GUO 0.0006867 0.45734 5.92885
60 1Z6K OAA 0.02637 0.40721 6.14334
61 3EXS 5RP 0.0001063 0.51587 6.33484
62 1JQN DCO 0.008479 0.41806 6.43275
63 1UZD CAP 0.001921 0.41036 6.43275
64 3BMN AX3 0.01098 0.42587 6.59722
65 1UJP CIT 0.002335 0.43203 7.01107
66 4JLS 3ZE 0.03661 0.40036 7.23684
67 1BWV CAP 0.00427 0.4166 7.24638
68 2GN3 MMA 0.03107 0.41423 7.53968
69 3DGB MUC 0.01592 0.40485 7.60234
70 2F6U CIT 0.001476 0.47084 7.69231
71 1LBF 137 0.0005344 0.42432 7.89474
72 1YBH P22 0.01713 0.40713 7.89474
73 3OTH TYD 0.00793 0.41172 8.18713
74 4UTU LRY 0.0002581 0.48533 8.29694
75 4UTW RFW 0.0003571 0.41959 8.29694
76 4UMA GZ3 0.02077 0.40297 8.47953
77 2V57 PRL 0.02807 0.40625 8.94737
78 4KCT PYR 0.003923 0.44363 9.35672
79 1Q6O LG6 0.000008112 0.47741 9.72222
80 2F67 12B 0.02315 0.40488 9.93789
81 1RBL CAP 0.001196 0.42198 10.0917
82 2EB5 OXL 0.02284 0.40377 10.2339
83 4NAE 1GP 0.0008619 0.48405 10.6667
84 5TVM PUT 0.02501 0.40474 11.2281
85 5T46 MGP 0.03417 0.40535 12.1212
86 3OVR 5SP 0.0009141 0.43431 12.7193
87 2G50 PYR 0.01228 0.41945 12.8655
88 2FJK 13P 0.01005 0.41859 14.0984
89 3B0P FMN 0.002165 0.43763 15.7895
90 1NC4 DOF 0.01237 0.41903 19.9095
91 3LKF PC 0.003752 0.4518 21.4047
Pocket No.: 2; Query (leader) PDB : 2Q8Z; Ligand: NUP; 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: 2q8z.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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