Receptor
PDB id Resolution Class Description Source Keywords
1VCO 2.15 Å EC: 6.3.4.2 CRYSTAL STRUCTURE OF T.TH. HB8 CTP SYNTHETASE COMPLEX WITH GLUTAMINE THERMUS THERMOPHILUS TETRAMER RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI STRUCTURAL GENOMICS LIGASE
Ref.: CRYSTAL STRUCTURES OF CTP SYNTHETASE REVEAL ATP, UTP, AND GLUTAMINE BINDING SITES STRUCTURE V. 12 1413 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLN A:610;
Valid;
none;
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146.144 C5 H10 N2 O3 C(CC(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1VCO 2.15 Å EC: 6.3.4.2 CRYSTAL STRUCTURE OF T.TH. HB8 CTP SYNTHETASE COMPLEX WITH GLUTAMINE THERMUS THERMOPHILUS TETRAMER RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI STRUCTURAL GENOMICS LIGASE
Ref.: CRYSTAL STRUCTURES OF CTP SYNTHETASE REVEAL ATP, UTP, AND GLUTAMINE BINDING SITES STRUCTURE V. 12 1413 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1VCO - GLN C5 H10 N2 O3 C(CC(=O)N)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1VCO - GLN C5 H10 N2 O3 C(CC(=O)N)....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4ZDJ - UTP C9 H15 N2 O15 P3 C1=CN(C(=O....
2 1VCO - GLN C5 H10 N2 O3 C(CC(=O)N)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLN; Similar ligands found: 34
No: Ligand ECFP6 Tc MDL keys Tc
1 GLN 1 1
2 DGN 1 1
3 GLU 0.62963 0.821429
4 GGL 0.62963 0.821429
5 DGL 0.62963 0.821429
6 ONL 0.586207 0.741935
7 HGA 0.53125 0.75
8 HSE 0.518519 0.6875
9 DAB 0.518519 0.65625
10 MEQ 0.515152 0.870968
11 HCS 0.5 0.645161
12 NVA 0.5 0.666667
13 API 0.5 0.793103
14 ASN 0.481481 0.833333
15 UN1 0.46875 0.793103
16 11C 0.46875 0.793103
17 DBB 0.461538 0.62069
18 ABA 0.461538 0.62069
19 ORN 0.451613 0.677419
20 C2N 0.444444 0.6
21 NPI 0.441176 0.766667
22 NLE 0.4375 0.625
23 26P 0.428571 0.71875
24 DAS 0.428571 0.7
25 ASP 0.428571 0.7
26 3GC 0.425 0.794118
27 DLY 0.424242 0.65625
28 DHH 0.411765 0.709677
29 LYS 0.411765 0.636364
30 2NP 0.405405 0.611111
31 BGT 0.405405 0.685714
32 ONH 0.4 0.605263
33 3O3 0.4 0.666667
34 AS2 0.4 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1VCO; Ligand: GLN; Similar sites found: 298
This union binding pocket(no: 1) in the query (biounit: 1vco.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.04493 0.42211 None
2 1VQ2 DDN 0.000472 0.44058 1.03627
3 2P8B NSK 0.01482 0.40758 1.35501
4 2IMP NAI 0.0001654 0.46643 1.46138
5 2IMP LAC 0.00006459 0.40785 1.46138
6 4OYA 1VE 0.0009473 0.44859 1.48936
7 4QN7 G39 0.0001338 0.43364 1.53846
8 3A8U PLP 0.00001438 0.44417 1.55902
9 3SUC ATP 0.0004606 0.42074 1.63636
10 4DYO SD4 0.01388 0.40183 1.64948
11 3CXO 3LR 0.0002621 0.41578 1.68675
12 3FSJ D7K 0.0002871 0.4525 1.70455
13 4KQL 1SG 0.007206 0.40031 1.75439
14 2GVC FAD 0.02262 0.42066 1.78971
15 4AF0 IMP 0.0002308 0.44029 1.81818
16 4AF0 MOA 0.0001578 0.41233 1.81818
17 1REO FAD 0.0252 0.42412 1.85185
18 4FUA PGH 0.00002838 0.44101 1.86047
19 1OTH PAO 0.0005451 0.41067 1.86916
20 4M51 BEZ 0.01396 0.42801 1.87354
21 1Q11 TYE 0.01086 0.41092 1.88172
22 3VOZ 04A 0.00002181 0.48448 1.90476
23 2F2U M77 0.009783 0.40382 1.99005
24 4IVG ANP 0.00002026 0.47707 2
25 3C2O NTM 0.004906 0.41979 2.04082
26 1OMZ UD2 0.00009764 0.44808 2.04778
27 1YBQ BDH 0.000005498 0.4258 2.05128
28 1ONX ASP 0.0001039 0.42434 2.05128
29 1G6O ADP 0.00009159 0.45941 2.12121
30 2QS8 MET 0.000003862 0.4707 2.15311
31 2ZO9 MLI 0.0001199 0.47794 2.18978
32 2Q8H TF4 0.03285 0.41547 2.2113
33 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.002276 0.4091 2.24359
34 1EB9 HBA 0.006887 0.40571 2.29008
35 2YP9 SIA CMO 0.001862 0.41683 2.38569
36 1QDS PGA 0.007346 0.40887 2.39044
37 3L9W AMP 0.04499 0.40227 2.42131
38 1F8F NAD 0.0008216 0.42761 2.42588
39 5T63 ALA ALA ALA ALA 0.0004243 0.42077 2.45232
40 1YOE RIB 0.0003617 0.41158 2.48447
41 4LCQ URQ 0.0000136 0.45431 2.5
42 1LTH NAD 0.0001879 0.45251 2.50784
43 1Z34 2FD 0.003452 0.40439 2.55319
44 3CL7 HYN 0.00001558 0.44114 2.5974
45 3H86 AP5 0.00303 0.40749 2.60417
46 4AAW R84 0.001035 0.41898 2.61438
47 4WVH ASP HIS ASP ALA HIS ALA 0.003589 0.4264 2.62664
48 1UF5 CDT 0.007436 0.40866 2.64026
49 2NZ2 CIR 0.0001307 0.42138 2.66344
50 1I0Z OXM 0.008182 0.44686 2.7027
51 4M5P MLA 0.02195 0.43181 2.7027
52 4M5P 23W 0.03519 0.4079 2.7027
53 4MOB ADP 0.004458 0.40293 2.71084
54 2BLE 5GP 0.000001874 0.52012 2.7248
55 1N6B DMZ 0.00004626 0.45081 2.74841
56 2E5V FAD 0.02259 0.43028 2.75424
57 3IU9 T07 0.0007725 0.43097 2.77778
58 1ME8 RVP 0.00002479 0.49543 2.7833
59 4COQ SAN 0.02279 0.40631 2.83401
60 2RDT 2RD 0.000005961 0.50882 2.84238
61 2RDT FMN 0.00001092 0.49024 2.84238
62 1ZFJ IMP 0.003477 0.42712 2.85132
63 3CKZ ZMR 0.000132 0.44154 2.85714
64 2BGM NAJ 0.0002117 0.44905 2.8777
65 1P4C FMN 0.00004441 0.47887 2.89474
66 2BNE U5P 0.0003507 0.41863 2.90456
67 2ZI8 SDT 0.00005661 0.43573 3
68 1V5F FAD 0.001314 0.45762 3.09091
69 1V5F TPP 0.001314 0.45762 3.09091
70 1Q3Q ANP 0.0003205 0.443 3.09091
71 4MWV BCZ 0.0006309 0.41523 3.09278
72 1YOA FMN 0.001192 0.51155 3.14465
73 1RM4 NDP 0.0001358 0.45727 3.2641
74 1V6A TRE 0.005953 0.42753 3.31325
75 3FSY SCA 0.001135 0.40664 3.31325
76 1CKM GTP 0.006476 0.41569 3.33333
77 3LAD FAD 0.02125 0.43089 3.36134
78 3BHO B4P 0.01001 0.4503 3.36538
79 2FR6 URI 0.001305 0.41619 3.42466
80 1WDK NAD 0.02554 0.40648 3.45455
81 1X1T NAD 0.0001099 0.46841 3.46154
82 5AOA PPI 0.0478 0.41805 3.4965
83 2GN2 C5P 0.00001962 0.48614 3.50877
84 3K37 BCZ 0.0002252 0.46038 3.52645
85 1V59 FAD 0.04299 0.41623 3.55649
86 2IZ1 ATR 0.01782 0.41127 3.5865
87 1PEA ACM 0.01266 0.43012 3.63636
88 4RJK PYR 0.03314 0.40921 3.63636
89 1ZK7 FAD 0.001093 0.41629 3.64026
90 1I2B USQ 0.000004659 0.54305 3.71287
91 1I2B UPG 0.000004659 0.54305 3.71287
92 1I2B NAD 0.000004659 0.54305 3.71287
93 3OIG NAD 0.0008643 0.43012 3.7594
94 3OIG IMJ 0.000179 0.42691 3.7594
95 4EKV BTN 0.0006687 0.40933 3.77358
96 3O03 NAP 0.0001186 0.45749 3.78007
97 4C2G ALA ALA ALA ALA 0.00127 0.45157 3.81166
98 1XMV ADP 0.0000824 0.45802 3.81818
99 1RY2 AMP 0.0002045 0.4122 3.81818
100 4NTD FAD 0.04374 0.40995 3.82353
101 1SS4 GSH 0.002424 0.50464 3.92157
102 4N02 FNR 0.00001222 0.48649 3.92157
103 1ZK4 AC0 0.0004563 0.45093 3.98406
104 1ZK4 NAP 0.0004563 0.45093 3.98406
105 4TSK NDP 0.00007512 0.46416 4
106 1JA9 PYQ 0.00002255 0.44772 4
107 1JA9 NDP 0.0007283 0.43854 4
108 4TSK TLA 0.00006941 0.40286 4
109 3Q3C NAD 0.00009146 0.45751 4.01338
110 4KS1 2H8 0.0003361 0.4308 4.10256
111 3NJQ NJQ 0.0001369 0.42079 4.14508
112 2YYJ FAD 0.00193 0.43003 4.158
113 2YYJ 4HP 0.00193 0.43003 4.158
114 2JE7 XMM 0.0001887 0.41666 4.1841
115 1OFH ADP 0.0003337 0.40633 4.19355
116 1NVV GNP 0.0000329 0.47425 4.21687
117 1NVU GTP 0.00003892 0.47182 4.21687
118 2OWZ CIT 0.00003797 0.42379 4.21687
119 2OWZ F6P 0.0006081 0.41811 4.21687
120 1QCA FUA 0.001733 0.4235 4.22535
121 1MVN PCO 0.001301 0.42217 4.30622
122 1MVN FMN 0.001222 0.40738 4.30622
123 2XDQ MGX 0.004053 0.46264 4.34783
124 3F81 STT 0.01998 0.42674 4.37158
125 1JQ5 NAD 0.001932 0.44682 4.54545
126 1R0X ATP 0.0002695 0.42145 4.54545
127 1D09 PAL 0.01944 0.40321 4.57516
128 1RP0 AHZ 0.000006753 0.50873 4.57746
129 1G7V PAI 0.0008111 0.41414 4.57746
130 2ZL4 ALA ALA ALA ALA 0.0008722 0.46415 4.59184
131 1WVC CTP 0.000037 0.49212 4.6332
132 1T26 NAI 0.00008487 0.48431 4.65839
133 1T26 GBD 0.00008487 0.48431 4.65839
134 2PN6 GLN 0.0006276 0.44215 4.66667
135 4FR3 0V4 0.001147 0.43239 4.70085
136 4FR3 LYS ARG ARG LYS SEP VAL 0.006041 0.40739 4.70085
137 4PB2 5UD 0.0004366 0.43292 4.71698
138 3UEC ALA ARG TPO LYS 0.01497 0.42037 4.79452
139 1MV8 NAD 0.02171 0.4144 4.81651
140 2F3R G5P 0.0009197 0.42065 4.83092
141 1V8K ANP 0.00007441 0.4088 4.87805
142 3QVL 5HY 0.00004781 0.46583 4.89796
143 1ORR NAD 0.03441 0.41077 4.90909
144 4Q3S X7A 0.000374 0.41678 4.93506
145 2QCX PF1 0.01183 0.41421 4.94297
146 1E5F PLP 0.004277 0.40554 4.9505
147 1RRC ADP 0.0002314 0.40219 4.98339
148 3VGL BGC 0.000008624 0.44392 4.98442
149 1I9G SAM 0.00001915 0.4733 5
150 2BJK NAD 0.003398 0.40584 5.03876
151 1FIQ SAL 0.03019 0.41278 5.14286
152 1FIQ MTE 0.02739 0.41278 5.14286
153 4IU0 ABH 0.0001674 0.4051 5.15152
154 1TV5 A26 0.000006325 0.48027 5.19187
155 1TV5 ORO 0.001572 0.41952 5.19187
156 2TOH HBI 0.0002021 0.40905 5.24781
157 1UGX GAL MGC 0.00001419 0.43824 5.26316
158 4CMF PXG 0.00004401 0.46597 5.2795
159 4B9E FAH 0.01426 0.42139 5.31561
160 1RZM E4P 0.01427 0.42138 5.32544
161 3K9W 4PS 0.003261 0.42765 5.34759
162 3K9W ADE 0.003261 0.42765 5.34759
163 3NBC LAT 0.004393 0.40387 5.40541
164 4IZC 1GZ 0.003029 0.40502 5.45455
165 1MVQ MMA 0.000002664 0.4464 5.50847
166 4G1V FAD 0.001719 0.43771 5.51378
167 4DA6 GA2 0.0001727 0.45022 5.5336
168 1SAY PYR 0.0004465 0.4677 5.54017
169 2BTO GTP 0.001547 0.40415 5.55556
170 3A1I UNU 0.004336 0.41815 5.56622
171 4Q4K FMN 0.02452 0.41025 5.60224
172 3HPF GAE 0.0003782 0.41964 5.6266
173 1O9U ADZ 0.01986 0.42689 5.71429
174 2NCD ADP 0.01218 0.41365 5.71429
175 1Y9Q MED 0.008347 0.42652 5.72917
176 4P87 4NP 0.00006462 0.43044 5.73566
177 1RSD PSB 0.0008805 0.46975 5.78512
178 4A3R CIT 0.0000329 0.45256 5.81395
179 3F8D FAD 0.0314 0.4381 5.88235
180 3TA2 AKG 0.0003035 0.41386 5.9322
181 3TA2 ATP 0.001111 0.40321 5.9322
182 4KCF AKM 0.0002721 0.43992 5.94714
183 4KCF FMN 0.000117 0.43818 5.94714
184 2Y6P CTP 0.00854 0.40622 5.98291
185 1GR0 NAD 0.00009108 0.47272 5.99455
186 1GJW GLC 0.006697 0.43711 6
187 4LBP 1WG 0.0007415 0.40223 6
188 3HRD MCN 0.04213 0.407 6.06061
189 3LTW HLZ 0.001691 0.45847 6.07143
190 2RHW C0E 0.02181 0.41687 6.18182
191 1UQX MMA 0.0001465 0.41344 6.19469
192 3BP1 GUN 0.006744 0.41537 6.2069
193 2PT9 S4M 0.03815 0.40007 6.23053
194 2HMT NAI 0.00001449 0.47959 6.25
195 3UXL CFI 0.003024 0.42634 6.26632
196 3MB5 SAM 0.000001011 0.51993 6.27451
197 1WL4 COA 0.00128 0.41209 6.29723
198 1SAZ ACP 0.0002923 0.45641 6.29921
199 2NVK NAP 0.01496 0.4049 6.35246
200 2EB5 OXL 0.02078 0.40818 6.36704
201 4AP9 1PS 0.00006296 0.41225 6.46766
202 1Y0L HAN 0.01621 0.43896 6.48148
203 2Q1A 2KT 0.0001256 0.438 6.48464
204 1SQ5 ADP 0.002691 0.42177 6.49351
205 1F1V DHY 0.01509 0.4003 6.50155
206 4HPP GLU 0.00003878 0.45034 6.54628
207 1A5Z OXM 0.0004635 0.50136 6.58307
208 1A5Z FBP 0.000004294 0.4973 6.58307
209 4LTN NAI 0.00006017 0.45938 6.59898
210 4LTN FMN 0.0001931 0.43855 6.59898
211 1GSA GSH 0.0000543 0.45386 6.64557
212 1GSA ADP 0.0004185 0.43184 6.64557
213 2GGH NLQ 0.00003397 0.40353 6.66667
214 2GJ3 FAD 0.001009 0.4004 6.66667
215 3NOJ PYR 0.0002495 0.48507 6.72269
216 4G9E C4L 0.009418 0.41829 6.81004
217 3MAG 3MA 0.04427 0.41513 6.84039
218 4F8L GAL 0.01608 0.44764 6.89655
219 2WLT ASP 0.00003783 0.42703 6.92771
220 1T0S BML 0.01329 0.42907 6.97674
221 1FNZ A2G 0.0003857 0.42212 7.173
222 5DS8 GLY 5CT GLY ALA 0.002898 0.46193 7.20721
223 1GPM CIT 0.001415 0.44839 7.2381
224 1YBH FAD 0.00002988 0.49677 7.27273
225 1YBH P22 0.00003104 0.44702 7.27273
226 1LDM NAD 0.00002028 0.48882 7.29483
227 1H8P PC 0.004513 0.42964 7.33945
228 2Z9V PXM 0.01176 0.40942 7.39796
229 4KCT FDP 0.002898 0.4205 7.41483
230 2JFV FLC 0.01759 0.41154 7.56014
231 1Y75 NAG 0.006853 0.41467 7.62712
232 2FWP CIT 0.00003545 0.44527 7.65027
233 4L8F MTX 0.000000005331 0.65823 7.69231
234 3CH5 GDP 0.0001047 0.43405 7.69231
235 1O6B ADP 0.001056 0.41579 7.69231
236 4HZX G39 0.0001207 0.44033 7.73196
237 3CIF NAD 0.03673 0.40473 7.79944
238 2NLI LAC 0.0002111 0.44355 7.88043
239 2NLI FMN 0.0002111 0.44355 7.88043
240 3V91 UPG 0.002356 0.40729 7.90378
241 4JP3 CIT 0.00001028 0.46501 7.94979
242 1CR1 TTP 0.00003686 0.48328 8.10811
243 2FH5 GTP 0.00139 0.41131 8.10811
244 1OD6 PNS 0.000944 0.42302 8.125
245 1FX8 BOG 0.00001633 0.48903 8.18505
246 3RO7 TDR 0.001467 0.4402 8.30189
247 4A8T PAO 0.0001397 0.45855 8.55457
248 3FPZ AHZ 0.000005475 0.51851 8.58896
249 1EDO NAP 0.00001988 0.49254 8.60656
250 1WKL ATP 0.003658 0.40044 8.75912
251 1XX4 BAM 0.0001658 0.49282 8.81226
252 4J4H NAI 0.03177 0.42441 8.88031
253 3P3N AKG 0.004839 0.43744 8.88252
254 1QO0 BMD 0.01183 0.41952 9.18367
255 3MMR ABH 0.0002001 0.44808 9.20097
256 2QLX RM4 0.007914 0.43364 9.25926
257 1DXY NAD 0.0001478 0.47445 9.30931
258 4IAE 1DX 0.001677 0.41346 9.52381
259 2XD9 XD9 0.001264 0.45606 9.58084
260 4U36 TNR 0.0001727 0.41266 9.58333
261 1J49 NAD 0.03604 0.40517 9.60961
262 2P4T NAP 0.0008049 0.4041 9.67742
263 1EXB NDP 0.000002317 0.52656 9.70874
264 3QDT A2G GAL 0.004003 0.45497 9.79021
265 3QDY A2G GAL 0.005789 0.44702 9.79021
266 3QDY CBS 0.01327 0.42289 9.79021
267 4C25 13P 0.00009125 0.42952 9.90566
268 3P7I P7I 0.004537 0.42728 9.96885
269 2H6B 3C4 0.0003639 0.43942 10
270 1ULE GLA GAL NAG 0.0114 0.43239 10
271 2X61 CH 0.000007648 0.47824 10.0775
272 2X61 NGA GAL SIA 0.0005975 0.43391 10.0775
273 1ECM TSA 0.01109 0.40592 10.0917
274 2C1Q BTN 0.0008197 0.414 10.3175
275 4F4S EFO 0.01847 0.40093 10.5263
276 1KW6 BPY 0.004459 0.40742 10.6164
277 3ZZS TRP 0.00001428 0.46381 10.7692
278 2J9C ATP 0.02638 0.40858 10.9244
279 4NVP 7CH 0.00005486 0.44566 11.0048
280 3S9K CIT 0.002177 0.50882 11.0169
281 4PNO U5P 0.0003292 0.45208 11.1111
282 3AD8 NAD 0.04084 0.40775 11.1111
283 1BDB NAD 0.00001633 0.49714 11.5523
284 2E1A MSE 0.003218 0.42837 12
285 1QJC PNS 0.0006234 0.43031 12.0253
286 3M0J OAF 0.000106 0.43083 12.0521
287 4I9A NCN 0.0006062 0.40485 12.1528
288 4TMK T5A 0.0001388 0.48363 12.6761
289 1KTC NGA 0.00685 0.41956 12.8395
290 1NME 159 0.0000001714 0.45254 13.6986
291 43CA NPO 0.03564 0.43151 14.5299
292 3KPE TM3 0.002906 0.44764 15.6863
293 2V5E SCR 0.02127 0.43254 16.8317
294 2O66 FLC 0.0002611 0.48791 17.037
295 1W55 C 0.0003613 0.43393 17.2507
296 4GQB 0XU 0.00002071 0.4789 18.1818
297 3BY8 MLT 0.0172 0.41748 24.6479
298 4CCO OGA 0.002404 0.43915 25
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