Receptor
PDB id Resolution Class Description Source Keywords
1F7K 2.2 Å EC: 3.6.1.23 CRYSTAL STRUCTURES OF FELINE IMMUNODEFICIENCY VIRUS DUTP PYROPHOSPHATASE AND ITS NUCLEOTIDE COMPLEXES IN THREE CRYST FELINE IMMUNODEFICIENCY VIRUS EIGHT STRANDED BETA BARREL PROTEIN VIRAL PROTEIN HYDROLASE
Ref.: STRUCTURES OF FELINE IMMUNODEFICIENCY VIRUS DUTP PYROPHOSPHATASE AND ITS NUCLEOTIDE COMPLEXES IN THR CRYSTAL FORMS. ACTA CRYSTALLOGR.,SECT.D V. 56 1100 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:701;
A:703;
B:702;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
UMP A:704;
B:703;
Valid;
Valid;
none;
none;
Ki = 15 uM
308.182 C9 H13 N2 O8 P C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1F7K 2.2 Å EC: 3.6.1.23 CRYSTAL STRUCTURES OF FELINE IMMUNODEFICIENCY VIRUS DUTP PYROPHOSPHATASE AND ITS NUCLEOTIDE COMPLEXES IN THREE CRYST FELINE IMMUNODEFICIENCY VIRUS EIGHT STRANDED BETA BARREL PROTEIN VIRAL PROTEIN HYDROLASE
Ref.: STRUCTURES OF FELINE IMMUNODEFICIENCY VIRUS DUTP PYROPHOSPHATASE AND ITS NUCLEOTIDE COMPLEXES IN THR CRYSTAL FORMS. ACTA CRYSTALLOGR.,SECT.D V. 56 1100 2000
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 1F7K Ki = 15 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
2 1F7R - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
3 1F7N - UMP C9 H13 N2 O8 P C1[C@@H]([....
4 1F7Q - DUT C9 H15 N2 O14 P3 C1[C@@H]([....
5 1F7P - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 1F7K Ki = 15 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
2 1F7R - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
3 1F7N - UMP C9 H13 N2 O8 P C1[C@@H]([....
4 1F7Q - DUT C9 H15 N2 O14 P3 C1[C@@H]([....
5 1F7P - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1F7K Ki = 15 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
2 1F7R - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
3 1F7N - UMP C9 H13 N2 O8 P C1[C@@H]([....
4 1F7Q - DUT C9 H15 N2 O14 P3 C1[C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: UMP; Similar ligands found: 53
No: Ligand ECFP6 Tc MDL keys Tc
1 UMP 1 1
2 DU 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 DUT MG 0.684932 0.914286
10 DUR 0.683333 0.852941
11 UMP AF3 PO4 0.675676 0.876712
12 DDN 0.632353 1
13 UFP 0.591549 0.929577
14 BRU 0.583333 0.929577
15 5HU 0.583333 0.942857
16 TMP 0.583333 0.956522
17 UM3 0.57971 0.955224
18 5IU 0.575342 0.929577
19 DCM 0.561644 0.928571
20 DC 0.561644 0.928571
21 BVP 0.531646 0.942857
22 DU DU DU DU BRU DU DU 0.53125 0.864865
23 U5P 0.527778 0.911765
24 DDU 0.523077 0.753623
25 UMC 0.520548 0.941176
26 QBT 0.493333 0.927536
27 DUA 0.487805 0.783784
28 DU3 0.487805 0.780822
29 DU4 0.47619 0.76
30 TYD 0.469136 0.942857
31 YYY 0.451219 0.915493
32 UDP 0.45 0.898551
33 TTP 0.447059 0.942857
34 8OG 0.435294 0.835443
35 UA3 0.434211 0.897059
36 U3P 0.434211 0.897059
37 U2P 0.434211 0.884058
38 UTP 0.433735 0.898551
39 44P 0.43038 0.914286
40 DCP 0.430233 0.915493
41 DUX 0.411765 0.756757
42 2KH 0.411765 0.873239
43 UMF 0.410256 0.84507
44 139 0.409091 0.8
45 UPU 0.409091 0.871429
46 U 0.408451 0.771429
47 URI 0.408451 0.771429
48 TBD 0.406977 0.90411
49 PUA 0.405172 0.833333
50 UNP 0.402299 0.873239
51 UDX 0.4 0.873239
52 UAD 0.4 0.873239
53 PUP 0.4 0.955882
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1F7K; Ligand: UMP; Similar sites found: 211
This union binding pocket(no: 1) in the query (biounit: 1f7k.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.0009331 0.51334 None
2 1BTN I3P 0.004155 0.48339 None
3 1MVN PCO 0.0008381 0.43685 None
4 1O9U ADZ 0.01255 0.43363 None
5 1WGC SIA GAL BGC 0.02767 0.4229 None
6 4FR3 LYS ARG ARG LYS SEP VAL 0.004526 0.41869 None
7 2V5E SCR 0.04574 0.41105 None
8 2BOI MFU 0.009084 0.41058 None
9 3NJQ NJQ 0.001629 0.41007 None
10 4FR3 0V4 0.01045 0.40541 None
11 2HMT NAI 0.004849 0.40392 None
12 3RF4 FUN 0.01423 0.40225 None
13 4CMF PXG 0.002279 0.417 1.47059
14 3MAG 3MA 0.01545 0.43652 2.20588
15 3NGU ADP 0.002129 0.41712 2.20588
16 3LEO GSH 0.0005501 0.41472 2.20588
17 3F81 STT 0.03078 0.41355 2.20588
18 4AAW R84 0.004722 0.40432 2.20588
19 2O66 FLC 0.001189 0.45448 2.22222
20 3Q3C NAD 0.001304 0.42717 2.34114
21 3S9K CIT 0.002175 0.51295 2.54237
22 4MOB ADP 0.000372 0.43799 2.94118
23 3M0J OAF 0.0002946 0.42645 2.94118
24 3A1I UNU 0.002665 0.42273 2.94118
25 3MB5 SAM 0.004421 0.40699 2.94118
26 2RDT 2RD 0.0007913 0.44422 3.67647
27 2RDT FMN 0.0004769 0.44422 3.67647
28 4DA6 GA2 0.0009117 0.43431 3.67647
29 5A2J ALA PRO ASP THR ARG PRO 0.02007 0.41981 3.67647
30 3OIG NAD 0.007588 0.40474 3.67647
31 2NLI LAC 0.005743 0.40304 3.67647
32 2NLI FMN 0.005743 0.40304 3.67647
33 2ZO9 MLI 0.007717 0.40213 3.67647
34 2GJ3 FAD 0.0005216 0.41773 4.16667
35 1ULE GLA GAL NAG 0.0007782 0.48596 4.41176
36 3QDY CBS 0.0008386 0.47593 4.41176
37 3VHZ L2P GLC MAN SGA 0.0004722 0.45269 4.41176
38 1G8S MET 0.004694 0.4342 4.41176
39 1T26 NAI 0.003495 0.43323 4.41176
40 1T26 GBD 0.003495 0.43323 4.41176
41 1I2B UPG 0.006498 0.43219 4.41176
42 1I2B NAD 0.006498 0.43219 4.41176
43 1I2B USQ 0.006498 0.43219 4.41176
44 1BDB NAD 0.00232 0.42992 4.41176
45 3VHZ SOG 0.001664 0.42972 4.41176
46 3QDY A2G GAL 0.01153 0.42852 4.41176
47 4AF0 IMP 0.001019 0.42732 4.41176
48 3QDT A2G GAL 0.0123 0.42714 4.41176
49 3HZS M0E 0.001089 0.42035 4.41176
50 4OE4 NAD 0.0004768 0.41898 4.41176
51 1PEA ACM 0.02256 0.41412 4.41176
52 1A8S PPI 0.004088 0.413 4.41176
53 1WDA BAG 0.006691 0.41134 4.41176
54 2QS8 MET 0.0006099 0.41011 4.41176
55 2WIC GNP 0.0005127 0.40812 4.41176
56 2NVK NAP 0.01344 0.40331 4.41176
57 4B9E FAH 0.02915 0.40302 4.41176
58 2A0W DIH 0.002114 0.40215 4.41176
59 1Y42 TYR 0.01446 0.40195 4.41176
60 2Z49 AMG 0.03059 0.40117 4.41176
61 3TA2 AKG 0.00005444 0.44667 5.08475
62 3TA2 ATP 0.0005706 0.4207 5.08475
63 3TKA CTN 0.001174 0.52105 5.14706
64 4DN8 BMA 0.0004399 0.48097 5.14706
65 1YOA FMN 0.011 0.45337 5.14706
66 2BLE 5GP 0.0003485 0.45241 5.14706
67 4IVG ANP 0.000252 0.45024 5.14706
68 2X61 CH 0.0001635 0.44572 5.14706
69 3O03 NAP 0.0005171 0.44468 5.14706
70 3LZW NAP 0.001543 0.42864 5.14706
71 3LZW FAD 0.0005788 0.42618 5.14706
72 3I0O ADP 0.002383 0.42467 5.14706
73 2X61 NGA GAL SIA 0.002282 0.42185 5.14706
74 4KCF AKM 0.003546 0.41032 5.14706
75 4Q3S X7A 0.0002741 0.40161 5.14706
76 1A5Z OXM 0.04129 0.40106 5.14706
77 3QVL 5HY 0.007052 0.40072 5.14706
78 4M7F BM3 0.0002012 0.48091 5.88235
79 1ME8 RVP 0.0006462 0.45409 5.88235
80 3BY8 MLT 0.003728 0.44537 5.88235
81 5DRN 5CT 0.01092 0.44056 5.88235
82 1GU3 BGC BGC BGC BGC BGC 0.00193 0.43921 5.88235
83 1T0S BML 0.007868 0.43668 5.88235
84 3LTW HLZ 0.007758 0.42426 5.88235
85 3VOZ 04A 0.001424 0.41484 5.88235
86 4LHM AZZ 0.01087 0.41222 5.88235
87 2BNE U5P 0.001314 0.40889 5.88235
88 1HDR NAD 0.004551 0.40572 5.88235
89 2Q1A 2KT 0.02053 0.40493 5.88235
90 4JWX 1N4 0.01385 0.40275 5.88235
91 3KPE TM3 0.02301 0.40265 5.88235
92 1NU4 MLA 0.01455 0.43792 6.18557
93 1KGQ SCO 0.004926 0.4203 6.20438
94 1KGQ NPI 0.004667 0.4203 6.20438
95 2FWP CIT 0.001619 0.40264 6.55738
96 2Q8H TF4 0.004519 0.45634 6.61765
97 2EB5 OXL 0.002467 0.44692 6.61765
98 3UEC ALA ARG TPO LYS 0.004373 0.4421 6.61765
99 1F8F NAD 0.0006663 0.43911 6.61765
100 3SHR CMP 0.00148 0.43293 6.61765
101 3BRE C2E 0.005909 0.42965 6.61765
102 4C0C WVH 0.001009 0.42457 6.61765
103 2V6O FAD 0.007306 0.41285 6.61765
104 1ZK7 FAD 0.002573 0.41162 6.61765
105 3QV9 QV7 0.0138 0.40764 6.61765
106 1WVC CTP 0.01925 0.40138 6.61765
107 4CO3 ATP 0.002706 0.4085 7.14286
108 4RJK PYR 0.01485 0.44604 7.35294
109 3FPZ AHZ 0.003247 0.42813 7.35294
110 2BNF UTP 0.0005122 0.42795 7.35294
111 1P4C FMN 0.003147 0.42252 7.35294
112 3SUC ATP 0.0007841 0.42179 7.35294
113 2IMP NAI 0.005629 0.41927 7.35294
114 1TDF FAD 0.001754 0.41826 7.35294
115 1YBH P22 0.0005631 0.4174 7.35294
116 1TDF NAP 0.005297 0.4168 7.35294
117 1SQ5 PAU 0.006524 0.41671 7.35294
118 1YBH CIE 0.001459 0.41392 7.35294
119 1ZFJ IMP 0.01227 0.4134 7.35294
120 2VJJ RAM GLC GAL NAG NAG GLC 0.003396 0.41056 7.35294
121 1YBH FAD 0.01278 0.40905 7.35294
122 1SQ5 ADP 0.004953 0.40752 7.35294
123 4J36 FAD 0.03073 0.40424 7.35294
124 3Q2I HP7 0.01019 0.40149 7.35294
125 4KCT PYR 0.01161 0.40145 7.35294
126 2IZ1 ATR 0.02595 0.40025 7.35294
127 3ZZS TRP 0.0004514 0.42602 7.69231
128 4F4S EFO 0.00245 0.4348 7.89474
129 2C1Q BTN 0.00289 0.40398 7.93651
130 2E1A MSE 0.00387 0.42114 8
131 2ZWS PLM 0.002917 0.48567 8.08823
132 1V5F FAD 0.0008781 0.47254 8.08823
133 1V5F TPP 0.0008781 0.47254 8.08823
134 2OFE NAG 0.001044 0.4639 8.08823
135 1GJW GLC 0.01237 0.42073 8.08823
136 3ZPG 5GP 0.02259 0.42049 8.08823
137 1LTH NAD 0.002044 0.42034 8.08823
138 1QDS PGA 0.004986 0.41186 8.08823
139 2YYJ FAD 0.01022 0.41069 8.08823
140 2YYJ 4HP 0.01022 0.41069 8.08823
141 2XD9 XD9 0.03525 0.40636 8.08823
142 1JQ5 NAD 0.03672 0.40377 8.08823
143 4B2D SER 0.02397 0.40241 8.08823
144 1FNZ A2G 0.001319 0.40058 8.08823
145 3MD0 GDP 0.003297 0.42401 8.73239
146 3NOJ PYR 0.0001559 0.48936 8.82353
147 3R51 MMA 0.004492 0.45648 8.82353
148 4LTN NAI 0.0006407 0.43428 8.82353
149 1RZM E4P 0.014 0.41818 8.82353
150 4QN7 G39 0.001514 0.40875 8.82353
151 1RZM PEP 0.01049 0.40791 8.82353
152 1Y9Q MED 0.02374 0.40203 8.82353
153 1SS4 GSH 0.00628 0.47365 9.55882
154 2QIA U20 0.0009674 0.43214 9.55882
155 4IAE 1DX 0.0008516 0.43141 9.55882
156 1SS4 CIT 0.009754 0.4217 9.55882
157 3OND ADN 0.001747 0.41924 9.55882
158 3OND NAD 0.001747 0.41924 9.55882
159 4TSK NDP 0.00435 0.41191 9.55882
160 4U36 TNR 0.0007426 0.40404 9.55882
161 3CF6 SP1 0.004232 0.40184 9.55882
162 2NZ2 ASP 0.001172 0.44841 10.2941
163 2BGM NAJ 0.001783 0.42564 10.2941
164 1LDM NAD 0.002401 0.42542 10.2941
165 1VQ2 DDN 0.004966 0.4127 10.2941
166 2WCI GSH 0.009392 0.41501 10.3704
167 3H86 AP5 0.0005269 0.43573 11.0294
168 2GN2 C5P 0.0007405 0.42494 11.0294
169 1RP0 AHZ 0.003033 0.4244 11.0294
170 4LKK SIA GAL 0.0001444 0.40754 11.0294
171 1Z44 NPO 0.003604 0.48052 11.7647
172 1EXB NDP 0.0018 0.43394 11.7647
173 4OYA 1VE 0.004325 0.4316 11.7647
174 1Z48 FMN 0.002783 0.4085 11.7647
175 1NXJ TLA 0.00001581 0.42409 12.5
176 2WL9 MBD 0.0002138 0.41725 12.5
177 1NVU GTP 0.003047 0.41586 12.5
178 2BJK NAD 0.003452 0.41277 12.5
179 1OWB NAD 0.0008469 0.41098 12.5
180 4F8L GAL 0.006457 0.46634 13.2353
181 4WVH ASP HIS ASP ALA HIS ALA 0.001401 0.43931 13.2353
182 3UXL CFI 0.01758 0.40476 13.2353
183 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.0001957 0.45356 13.9706
184 1XE7 GUN 0.01464 0.43019 13.9706
185 1OFH ADP 0.0003985 0.4142 13.9706
186 1TUV VK3 0.03713 0.40932 13.9706
187 4NVP 7CH 0.000709 0.41958 14.7059
188 4N02 FNR 0.00215 0.41957 14.7059
189 4RPM HXC 0.03522 0.42483 15.4412
190 1Q3Q ANP 0.0003058 0.45275 16.1765
191 1SAY PYR 0.0008665 0.46523 16.9118
192 2OWZ F6P 0.00007446 0.45715 16.9118
193 1DXY NAD 0.002032 0.44114 17.6471
194 3K37 BCZ 0.002167 0.43346 17.6471
195 2H6B 3C4 0.00292 0.41651 17.6471
196 1X1T NAD 0.001164 0.44086 19.1176
197 1GSA GSH 0.0008643 0.42374 19.1176
198 1GSA ADP 0.001848 0.4184 19.1176
199 4GQB 0XU 0.0008485 0.4337 19.8529
200 1G6O ADP 0.00246 0.41914 19.8529
201 1V1A ADP 0.0007436 0.41056 19.8529
202 1XX4 BAM 0.008042 0.44354 20.5882
203 1RSD PSB 0.01386 0.4292 21.4876
204 1QO0 BMD 0.0005892 0.4752 22.0588
205 3TO7 COA 0.001281 0.41469 22.0588
206 4E28 9MZ 0.01645 0.40934 22.7941
207 2P8B NSK 0.005924 0.42899 23.5294
208 1V6A TRE 0.01137 0.41135 23.5294
209 1XS1 DUT 0.0009536 0.45994 26.4706
210 1TV5 N8E 0.0005119 0.42613 30.1471
211 2QXX TTP 0.00009627 0.50944 30.8824
Pocket No.: 2; Query (leader) PDB : 1F7K; Ligand: UMP; Similar sites found: 66
This union binding pocket(no: 2) in the query (biounit: 1f7k.bio3) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2Q37 3AL 0.005553 0.42959 None
2 2YLD CMO 0.008367 0.42717 None
3 3IU9 T07 0.0008589 0.42786 2.20588
4 2JE7 XMM 0.0004675 0.40246 2.20588
5 4HA6 FAD 0.001075 0.41301 3.34646
6 3E5P PPI 0.01374 0.45817 3.67647
7 4BPM GSH 0.0004029 0.41119 3.67647
8 4COQ SAN 0.02045 0.40916 3.67647
9 3OIG IMJ 0.0006452 0.4082 3.67647
10 1SJW NGV 0.0049 0.40407 3.67647
11 1UGX GAL MGC 0.0001776 0.40975 3.7594
12 3DJL FAD 0.002459 0.42377 4.41176
13 4M51 BEZ 0.02202 0.41878 4.41176
14 1ZK4 AC0 0.004442 0.4148 4.41176
15 1ZK4 NAP 0.004442 0.4148 4.41176
16 2JFV FLC 0.01983 0.40979 4.41176
17 1CKM GTP 0.01003 0.40845 4.41176
18 4C6F NCD 0.002426 0.42911 5.14706
19 4C6F DOR 0.002426 0.42911 5.14706
20 3FS8 ACO 0.002201 0.42771 5.14706
21 1RYI FAD 0.0006634 0.41969 5.14706
22 3FS8 TDR 0.00363 0.41494 5.14706
23 2Y7G AAE 0.002578 0.41446 5.14706
24 1RYI GOA 0.001215 0.41132 5.14706
25 1XMV ADP 0.00226 0.40907 5.14706
26 3T31 DCQ 0.003252 0.40782 5.14706
27 3T31 FAD 0.00307 0.40712 5.14706
28 4C81 CDP 0.001877 0.40578 5.14706
29 1OTH PAO 0.000804 0.40394 5.14706
30 4HZX G39 0.001541 0.40385 5.14706
31 4HE2 AMP 0.0001073 0.4059 5.6213
32 4N7C AEF 0.02005 0.41494 5.88235
33 5DTF 5CT 0.03048 0.41467 5.88235
34 2R7K AMZ 0.01004 0.40876 5.88235
35 2R7K ACP 0.01004 0.40876 5.88235
36 3FSY SCA 0.001023 0.40652 5.88235
37 3CKZ ZMR 0.001919 0.40297 5.88235
38 4KCT FDP 0.004406 0.41408 7.35294
39 2XBP ATP 0.0007275 0.42094 7.9646
40 4NTD FAD 0.0005251 0.41731 8.08823
41 2AEB ABH 0.0003032 0.41886 8.82353
42 2C5S AMP 0.008501 0.41145 8.82353
43 4KQL 1SG 0.001281 0.42434 9.55882
44 2NCD ADP 0.008893 0.42045 9.55882
45 4TMK T5A 0.0118 0.41125 9.55882
46 1OMZ UD2 0.001364 0.40972 9.55882
47 3K9W 4PS 0.01112 0.40717 9.55882
48 3K9W ADE 0.01112 0.40717 9.55882
49 2PJL 047 0.001205 0.40061 9.55882
50 1KW6 BPY 0.006553 0.40046 9.55882
51 2WK1 SAH 0.001791 0.40466 11.0294
52 1JA9 NDP 0.003823 0.41232 11.7647
53 4G87 UD1 0.002831 0.40195 11.7647
54 1EDO NAP 0.002863 0.41662 12.5
55 2BTO GTP 0.0006749 0.41391 13.8889
56 1QJC PNS 0.00008605 0.45697 13.9706
57 1WKL ATP 0.001995 0.41048 13.9706
58 2BII MTV 0.001194 0.40343 13.9706
59 1WKL ADP 0.003721 0.40092 13.9706
60 2YP9 SIA CMO 0.0003736 0.4432 14.7059
61 2QV7 ADP 0.002146 0.41742 14.7059
62 2QCX PF1 0.02203 0.40278 16.9118
63 1C0I BE2 0.0007329 0.42035 17.6471
64 1C0I FAD 0.0007329 0.42035 17.6471
65 1RM4 NDP 0.001793 0.41795 27.2059
66 1TV5 A26 0.001601 0.40276 30.1471
Pocket No.: 3; Query (leader) PDB : 1F7K; Ligand: UMP; Similar sites found: 1
This union binding pocket(no: 3) in the query (biounit: 1f7k.bio2) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3G5K BB2 0.006628 0.40811 2.94118
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