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Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7PE A:601;
Invalid;
none;
submit data
310.384 C14 H30 O7 CCOCC...
NUP A:401;
B:401;
Valid;
Valid;
none;
none;
Ki = 2.1 uM
339.196 C9 H14 N3 O9 P C1=C(...
PEG A:701;
B:701;
Invalid;
Invalid;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
SO4 A:501;
B:501;
Invalid;
Invalid;
none;
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: NUP; Similar ligands found: 31
No: Ligand ECFP6 Tc MDL keys Tc
1 NUP 1 1
2 S5P 0.681818 0.917808
3 BMP 0.681818 0.971014
4 U6M 0.671642 0.928571
5 JW5 0.661765 0.915493
6 6CN 0.633803 0.902778
7 6AU 0.633803 0.928571
8 OMP 0.633803 0.928571
9 O7M 0.6 0.902778
10 O7E 0.584416 0.902778
11 FNU 0.569444 0.945205
12 BMQ 0.565217 0.873239
13 8OP 0.544304 0.842105
14 8GM 0.518987 0.894737
15 UP6 0.506849 0.824324
16 U5P 0.506849 0.927536
17 U 0.506849 0.927536
18 H2U 0.493151 0.849315
19 5FU 0.460526 0.890411
20 5BU 0.448718 0.890411
21 8OD 0.443182 0.855263
22 2OM 0.443038 0.861111
23 CAR 0.435897 0.929577
24 C 0.435897 0.929577
25 C5P 0.435897 0.929577
26 CNU 0.432099 0.902778
27 TKW 0.43038 0.943662
28 H6Y 0.428571 0.855263
29 5HM 0.419753 0.931507
30 G8D 0.41573 0.907895
31 8GT 0.406593 0.907895
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2Q8Z; Ligand: NUP; Similar sites found with APoc: 202
This union binding pocket(no: 1) in the query (biounit: 2q8z.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 4UP5 94W None
2 4V15 PLP 0.877193
3 4IP7 FLC 1.16959
4 2TPS TPS 1.32159
5 1FDJ 2FP 1.46199
6 4I9A NCN 1.73611
7 3R4S SLB 1.75439
8 1KKR 2AS 1.75439
9 2ET1 GLV 1.99005
10 4X1B MLI 2.04678
11 1GZ4 FUM 2.04678
12 5N9X THR 2.0794
13 1RYO OXL 2.14067
14 1NXJ TLA 2.18579
15 5T9C G3P 2.23881
16 3TAO PGH 2.24719
17 2VWT PYR 2.24719
18 2OEM 1AE 2.33918
19 2BP1 NDP 2.33918
20 4WOE 3S5 2.33918
21 4GN8 ASO 2.34114
22 2C91 NAP 2.36686
23 1SW1 PBE 2.54545
24 3T4L ZEA 2.59259
25 1PVN MZP 2.63158
26 1G51 AMP 2.63158
27 1GVE NAP 2.63158
28 1PX8 XYP 2.63158
29 4L9Z OXL 2.65487
30 1PZ1 NAP 2.7027
31 2FLI DX5 2.72727
32 2BTM PGA 2.77778
33 1QDS PGA 2.78884
34 1TRD PGH 2.8
35 2BYC FMN 2.91971
36 2OO0 PLP 2.92398
37 3F8D FAD 2.92398
38 2DW7 SRT 2.92398
39 2X5D PLP 2.92398
40 1U26 IHS 2.96736
41 2EV9 SKM 3.04183
42 4TO8 FLC 3.08219
43 4B5W PYR 3.125
44 1WDD CAP 3.125
45 1XX6 ADP 3.14136
46 3VKC FPQ 3.14685
47 5TCI MLI 3.21637
48 1CX9 NHP 3.21637
49 1ZGS XMM 3.21637
50 1SW0 PGA 3.22581
51 2YPI PGA 3.23887
52 2W5P CL8 3.3557
53 1QFT HSM 3.42857
54 5GJO PLP 3.50877
55 1UZH CAP 3.50877
56 2J5V PCA 3.50877
57 6ACS CIT 3.50877
58 5CSS G3P 3.53982
59 1T9D P22 3.54505
60 5JIB OIA 3.56083
61 6BVE PGA 3.67347
62 3W9Z FMN 3.72671
63 3GLC R5P 3.72881
64 5U5G 7VD 3.72881
65 4R74 F6P 3.73832
66 1DE6 RNS 3.75587
67 4Z7X 3CX 3.78151
68 5AHN IMP 3.80117
69 3AVR OGA 3.80117
70 5BRP PNG 3.80117
71 2BMB PMM 3.80117
72 1W8S FBP 3.80228
73 3BXF 13P 3.92157
74 1RBO CAP 4.06504
75 1IR1 CAP 4.06504
76 3QH2 3NM 4.0724
77 2VL1 GLY GLY 4.09357
78 2Q3R FMN 4.09357
79 3DXW ICC 4.09357
80 3C56 PH4 4.23453
81 1VKF CIT 4.25532
82 2V68 CAP 4.28571
83 2V67 CAP 4.28571
84 1IR2 CAP 4.28571
85 2VDH CAP 4.28571
86 2V6A CAP 4.28571
87 2V63 CAP 4.28571
88 1P7T PYR 4.38596
89 4ONA UW1 4.38596
90 3TFC PEP 4.38596
91 4XH0 ADP 4.38596
92 6F90 MVL 4.38596
93 3IT7 TLA 4.3956
94 5EYW PGA 4.41767
95 5TED SKM 4.42478
96 1H5R THM 4.43686
97 3CV2 OXL 4.51128
98 1GVF PGH 4.54545
99 4BI7 PGA 4.66926
100 1PS9 FMN 4.67836
101 4EWN 0VR 4.74308
102 1M5W DXP 4.93827
103 4P83 U5P 4.94506
104 5VJE GOS 4.97076
105 1SZO CAX 5.05837
106 1GUI BGC BGC BGC BGC BGC BGC 5.16129
107 3CTL S6P 5.19481
108 4KIB 56D 5.26316
109 3GD8 GOL 5.38117
110 1JCM 137 5.40541
111 1Z44 FMN 5.55556
112 1Z48 FMN 5.55556
113 4L80 OXL 5.55556
114 1Z41 FMN 5.55556
115 4LY9 1YY 5.55556
116 4LY9 S6P 5.55556
117 5VE5 GSH 5.55556
118 2PLK P3D 5.55556
119 4D86 ADP 5.55556
120 3CV6 HXS 5.57276
121 3CV6 NAP 5.57276
122 4YMZ 13P 5.57769
123 3R7F CP 5.59211
124 4JEJ 1GP 5.7377
125 2Y88 2ER 5.7377
126 5BSH PRO 5.77617
127 3GAY P6T 5.84795
128 5WS9 OXL 5.84795
129 3KDN CAP 5.84795
130 2FN1 PYR 5.84795
131 5A5W GUO 5.92885
132 4S1D 41M 6.07477
133 1Z6K OAA 6.14334
134 3CQ5 PMP 6.23306
135 6FLZ MMA 6.25
136 6B2W AG2 6.30631
137 3EXS 5RP 6.33484
138 4AVV GHE 6.37255
139 4AVV CD 6.37255
140 1UZD CAP 6.43275
141 1JQN DCO 6.43275
142 6B3V 7DQ 6.43275
143 6B3V ANP 6.43275
144 5N9Z CAP 6.47482
145 3BMN AX3 6.59722
146 5LNE A2G GAL 6.70732
147 3HQP OXL 6.72515
148 5EXK 5AD 6.94864
149 1UJP CIT 7.01107
150 1ZZ7 S0H 7.01754
151 4JLS 3ZE 7.23684
152 1BWV CAP 7.24638
153 6AZQ C5J 7.25191
154 5NXX 3Q7 7.30994
155 4XZ3 ACP 7.30994
156 2HYQ MAN MAN 7.37705
157 2GN3 MMA 7.53968
158 1Q8V MAN MAN MAN 7.53968
159 2PHX MAN MAN MAN MAN 7.53968
160 2UVO NAG 7.60234
161 3DGB MUC 7.60234
162 2F6U CIT 7.69231
163 5HWV MBN 7.69231
164 1XXA ARG 7.69231
165 1LBF 137 7.89474
166 1YBH P22 7.89474
167 5OYA CAP 7.91367
168 3UWV 2PG 8.04598
169 1LYX PGA 8.18713
170 3OTH TYD 8.18713
171 4LUT DCS 8.18713
172 1VL1 CIT 8.18966
173 4UTW RFW 8.29694
174 4UTU LRY 8.29694
175 5EY0 GTP 8.39416
176 2R00 OEG 8.47953
177 4UMA GZ3 8.47953
178 4XP7 FNR 8.77193
179 2V57 PRL 8.94737
180 5V3D FCN 8.96552
181 4KCT PYR 9.35672
182 3TW1 AHN 9.70464
183 1Q6O LG6 9.72222
184 2F2T 5IQ 9.93789
185 2F62 12M 9.93789
186 2F67 12B 9.93789
187 1RBL CAP 10.0917
188 2EB5 OXL 10.2339
189 4NAE 1GP 10.6667
190 5TVM PUT 11.2281
191 5T46 MGP 12.1212
192 4GA6 AMP 12.2807
193 1YQT ADP 12.5731
194 3OVR 5SP 12.7193
195 2G50 PYR 12.8655
196 2FJK 13P 14.0984
197 1YNQ NDP 14.9123
198 3B0P FMN 15.7895
199 1P4V GLY 15.9322
200 1NC4 DOF 19.9095
201 1NC2 DOE 19.9095
202 3LKF PC 21.4047
Pocket No.: 2; Query (leader) PDB : 2Q8Z; Ligand: NUP; Similar sites found with APoc: 57
This union binding pocket(no: 2) in the query (biounit: 2q8z.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 5O0Z 9GB None
2 4CNO 9PY 1.19048
3 1U6R IOM 2.04678
4 1NE7 AGP 2.07612
5 1S5O 152 2.33918
6 1QB7 ADE 2.54237
7 4XJ6 GH3 2.63158
8 4MOB ADP 3.01205
9 1CKN GTP 3.0303
10 3AXM 6PG 3.10078
11 5LXB 7A9 3.21637
12 2Y5S 78H 3.40136
13 5WKC F50 3.54505
14 2AJH MET 3.57143
15 4K6B GLU 3.72671
16 4Q6R SIN 3.80117
17 3A4M ADP 4.23077
18 3N9R TD3 4.23453
19 2PYY GLU 4.38596
20 1XKD ICT 4.38596
21 1I7Q PYR 4.38596
22 1ON3 DXX 4.67836
23 1LVW TYD 4.74576
24 3OUM TOF 5.17241
25 2I56 RNS 5.55556
26 3ACT BGC 5.55556
27 1VRP IOM 5.55556
28 2X1E X1E 5.55556
29 4L50 D8X 5.6391
30 6FA4 D1W 5.78035
31 3IHB GLU 5.84795
32 5WS9 ATP 5.84795
33 5X2N ALA 5.99078
34 6G5Q EMZ 6.14035
35 3H22 B53 6.39731
36 5YJS SAL 6.43275
37 2CXG GLC GLC 6.43275
38 4WCX MET 6.43275
39 3JQA DX4 6.59722
40 3JQF AX2 6.59722
41 4CLR FDB 6.59722
42 5C03 AGS 6.72515
43 3WUC GLC GAL 7.30994
44 4AZC NGW 7.30994
45 1Q8S MAN MMA 7.53968
46 3PDT ADP 7.63636
47 4J25 OGA 8.29694
48 5MUL BDP 8.47953
49 1DZK PRZ 8.9172
50 5UXM PEP 9.64912
51 4NJH SAM 10
52 4NJH 2K8 10
53 3WUD GLC GAL 10.2941
54 4JZ8 CIT 11.4035
55 4WOH 4NP 15.0602
56 1L5Y BEF 19.3548
57 4RJD TFP 27.2727
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