Receptor
PDB id Resolution Class Description Source Keywords
3VTF 2 Å EC: 1.1.1.22 STRUCTURE OF A UDP-GLUCOSE DEHYDROGENASE FROM THE HYPERTHERM ARCHAEON PYROBACULUM ISLANDICUM PYROBACULUM ISLANDICUM TWO DISCRETE ALPHA/BETA DOMAINS DEHYDROGENASE OXIDOREDUCTA
Ref.: STRUCTURE OF A UDP-GLUCOSE DEHYDROGENASE FROM THE HYPERTHERMOPHILIC ARCHAEON PYROBACULUM ISLANDICUM. ACTA CRYSTALLOGR.,SECT.F V. 68 1003 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:1002;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
UPG A:1001;
Valid;
none;
submit data
566.302 C15 H24 N2 O17 P2 C1=CN...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3VTF 2 Å EC: 1.1.1.22 STRUCTURE OF A UDP-GLUCOSE DEHYDROGENASE FROM THE HYPERTHERM ARCHAEON PYROBACULUM ISLANDICUM PYROBACULUM ISLANDICUM TWO DISCRETE ALPHA/BETA DOMAINS DEHYDROGENASE OXIDOREDUCTA
Ref.: STRUCTURE OF A UDP-GLUCOSE DEHYDROGENASE FROM THE HYPERTHERMOPHILIC ARCHAEON PYROBACULUM ISLANDICUM. ACTA CRYSTALLOGR.,SECT.F V. 68 1003 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3VTF - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3VTF - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3VTF - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: UPG; Similar ligands found: 94
No: Ligand ECFP6 Tc MDL keys Tc
1 GDU 1 1
2 UFM 1 1
3 UPG 1 1
4 GUD 1 1
5 USQ 0.8 0.846154
6 UFG 0.797619 0.943662
7 U2F 0.797619 0.943662
8 UPF 0.797619 0.943662
9 UD1 0.73913 0.985294
10 UD2 0.73913 0.985294
11 UGB 0.738636 0.985075
12 UGA 0.738636 0.985075
13 UDP 0.717949 0.941176
14 UDX 0.715909 0.970588
15 UAD 0.715909 0.970588
16 UDP GAL 0.715909 0.970588
17 UTP 0.7125 0.941176
18 IUG 0.693878 0.835443
19 G3N 0.692308 0.942857
20 C5G 0.688889 0.943662
21 URM 0.681818 0.956522
22 660 0.681818 0.956522
23 UPU 0.670588 0.970149
24 EPZ 0.650485 0.971014
25 3UC 0.648936 0.943662
26 UNP 0.647059 0.914286
27 EEB 0.644231 0.957143
28 EPU 0.644231 0.957143
29 U5P 0.641026 0.926471
30 HP7 0.636364 0.970588
31 UD7 0.636364 0.956522
32 2GW 0.632653 0.957143
33 MJZ 0.63 0.942857
34 UD4 0.623762 0.942857
35 UDH 0.615385 0.866667
36 UPP 0.615385 0.942029
37 UDZ 0.615385 0.88
38 UMA 0.598214 0.971014
39 44P 0.597561 0.901408
40 UDM 0.59596 0.942857
41 12V 0.592233 0.929577
42 HWU 0.592233 0.929577
43 1GW 0.590476 0.917808
44 2KH 0.586207 0.914286
45 Y6W 0.585106 0.916667
46 UDP UDP 0.576471 0.911765
47 U22 0.567797 0.8375
48 U21 0.567797 0.858974
49 U20 0.567797 0.858974
50 URI 0.552632 0.865672
51 U 0.552632 0.865672
52 CJB 0.551282 0.850746
53 UP5 0.527273 0.855263
54 UAG 0.523438 0.917808
55 2QR 0.520325 0.848101
56 DAU 0.519608 0.891892
57 U3P 0.511905 0.911765
58 UA3 0.511905 0.911765
59 CSQ 0.504762 0.878378
60 CSV 0.504762 0.878378
61 4TC 0.504425 0.833333
62 U U 0.5 0.927536
63 4RA 0.492308 0.857143
64 UD0 0.484848 0.846154
65 PUP 0.480392 0.887324
66 UML 0.478571 0.858974
67 U2P 0.476744 0.926471
68 CXY 0.471154 0.916667
69 GDD 0.463636 0.8
70 GKE 0.463636 0.8
71 GDC 0.463636 0.8
72 A U 0.461538 0.831169
73 CTP 0.447917 0.888889
74 CDP 0.446809 0.888889
75 CH 0.444444 0.861111
76 ADQ 0.443396 0.828947
77 DKX 0.44186 0.774648
78 U2S 0.43956 0.77027
79 UMF 0.438202 0.833333
80 U4S 0.433333 0.733333
81 DUT 0.43299 0.861111
82 U3S 0.423913 0.756757
83 5GW 0.421569 0.915493
84 DUD 0.421053 0.861111
85 5FU 0.417582 0.863014
86 C2G 0.417476 0.902778
87 UPA 0.416667 0.868421
88 7XL 0.415842 0.890411
89 U1S 0.415842 0.776316
90 U U U U 0.413462 0.913043
91 2TU 0.411765 0.777778
92 UTP U U U 0.409524 0.897059
93 139 0.406504 0.835443
94 APU 0.401639 0.831169
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3VTF; Ligand: UPG; Similar sites found: 170
This union binding pocket(no: 1) in the query (biounit: 3vtf.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1BTN I3P 0.00004417 0.59119 None
2 1UO5 PIH 0.01702 0.4371 None
3 3KPE TM3 0.01267 0.40882 None
4 2Q37 3AL 0.01333 0.40262 1.10497
5 1XX4 BAM 0.01562 0.42312 1.53257
6 2Q8H TF4 0.00523 0.44707 1.7199
7 3OND NAD 0.005113 0.41394 1.8018
8 3OND ADN 0.005113 0.41394 1.8018
9 3P7I P7I 0.007979 0.40711 1.86916
10 2NZ5 226 0.01752 0.4115 1.93705
11 1TOI HCI 0.001252 0.41593 2.0202
12 2V6O FAD 0.008745 0.42013 2.02703
13 2VJJ RAM GLC GAL NAG NAG GLC 0.009931 0.40434 2.02703
14 1RZM PEP 0.008295 0.40641 2.07101
15 1KTC NGA 0.006859 0.40985 2.22222
16 3LZW NAP 0.001923 0.43728 2.40964
17 4M5P MLA 0.001236 0.48858 2.457
18 4M5P 23W 0.002421 0.45549 2.457
19 2ZWS PLM 0.00505 0.46628 2.47748
20 4KQL 1SG 0.005391 0.42218 2.47748
21 8CAT NDP 0.001364 0.4029 2.47748
22 4G87 UD1 0.009405 0.40277 2.47748
23 1V9N NDP 0.001286 0.41975 2.5
24 2G86 UMP 0.01093 0.40238 2.53165
25 1Y75 NAG 0.0007402 0.44396 2.54237
26 2VDJ HSE 0.03075 0.40208 2.65781
27 3E5P PPI 0.0002529 0.56417 2.69542
28 2YVF FAD 0.001588 0.44199 2.69608
29 2YVF NAD 0.001929 0.43946 2.69608
30 4KCT PYR 0.0009889 0.43889 2.7027
31 1VDC FAD 0.001151 0.43817 2.7027
32 1I2B UPG 0.01612 0.42604 2.72277
33 1I2B USQ 0.01612 0.42604 2.72277
34 1I2B NAD 0.01612 0.42604 2.72277
35 4EXO PYR 0.002563 0.4543 2.73973
36 2Y7P SAL 0.004187 0.4188 2.75229
37 4E28 9MZ 0.003554 0.43353 2.76923
38 4E28 0MZ 0.00593 0.41783 2.76923
39 3GE7 AFQ 0.003043 0.40784 2.92793
40 4FR3 0V4 0.02483 0.40046 2.99145
41 1CKM GTP 0.001975 0.42679 3.0303
42 2JGS BTN 0.009568 0.40629 3.07692
43 1PEA ACM 0.01025 0.42526 3.11688
44 2QA1 FAD 0.002789 0.4116 3.15315
45 2YB9 HA0 0.001983 0.41042 3.15315
46 2XDQ MGX 0.03053 0.40836 3.15315
47 2ZJ5 ADP 0.01235 0.40406 3.15315
48 1GV0 NAD 0.0009377 0.42177 3.22581
49 2IYG FMN 0.003827 0.40572 3.22581
50 1ULE GLA GAL NAG 0.01541 0.41667 3.33333
51 4EAX S12 0.03651 0.4034 3.33333
52 1V35 NAI 0.004609 0.41014 3.34347
53 1D6H COA 0.003899 0.41474 3.35917
54 1SB8 UD2 0.000809 0.44753 3.37838
55 1SB8 NAD 0.002009 0.42913 3.37838
56 2AMV BIN 0.008185 0.40791 3.37838
57 4WVH ASP HIS ASP ALA HIS ALA 0.008292 0.40164 3.37838
58 3GJB AKG 0.002346 0.42377 3.44828
59 1T0S BML 0.001539 0.46497 3.48837
60 1TUV VK3 0.01296 0.42722 3.50877
61 1GJW GLC 0.002321 0.44876 3.6036
62 3GTD MLI 0.00916 0.40967 3.6036
63 1TIW TFB 0.004894 0.40615 3.6036
64 1TIW FAD 0.004894 0.40615 3.6036
65 4RJK PYR 0.02733 0.40458 3.6036
66 1IUP ALQ 0.003002 0.40414 3.6036
67 4O8A FAD 0.003313 0.40398 3.6036
68 2F2U M77 0.005861 0.40307 3.73134
69 1YOA FMN 0.006504 0.46022 3.77358
70 1WDA BAG 0.006101 0.40702 3.82883
71 2C7G ODP 0.0129 0.40341 3.82883
72 2C7G FAD 0.01346 0.40341 3.82883
73 5T4J PLP ABU 0.003748 0.40172 3.83562
74 1JA9 NDP 0.02054 0.40316 4.0146
75 3BHO B4P 0.02375 0.42101 4.05405
76 2XVE FAD 0.01008 0.41163 4.05405
77 3UEC ALA ARG TPO LYS 0.0009886 0.46592 4.10959
78 3QDY CBS 0.0001951 0.49854 4.1958
79 3QDT A2G GAL 0.001614 0.46397 4.1958
80 3QDY A2G GAL 0.002857 0.45203 4.1958
81 2ZSC BTN 0.003489 0.40287 4.25532
82 3Q9T FAY 0.001838 0.42155 4.27928
83 4OYA 1VE 0.02029 0.41498 4.27928
84 2ZJF BSU 0.004235 0.40859 4.27928
85 1V7R CIT 0.04087 0.40845 4.30108
86 3F81 STT 0.01245 0.4281 4.37158
87 4K5S PM0 0.004185 0.41806 4.5045
88 4K5S FAD 0.001838 0.41559 4.5045
89 1YBH FAD 0.02048 0.41041 4.5045
90 3O7B SAH 0.0007334 0.4059 4.5082
91 1FIQ SAL 0.001254 0.42014 4.56621
92 1OAA OAA 0.00119 0.43376 4.6332
93 2WGC SIA GAL BGC 0.008871 0.45277 4.67836
94 1WGC SIA GAL BGC 0.006044 0.45238 4.67836
95 2XK9 XK9 0.001469 0.42031 4.72973
96 4AT0 FAD 0.01065 0.40199 4.72973
97 3K37 BCZ 0.007624 0.42471 4.78589
98 1EP2 FMN 0.001565 0.41108 4.82315
99 1SQ5 ADP 0.004598 0.4027 4.87013
100 3DDC GNP 0.00264 0.40021 4.90798
101 2OFE NAG 0.003163 0.43579 4.92958
102 3MD0 GDP 0.008544 0.40111 5.07042
103 4CS4 AXZ 0.003385 0.417 5.10949
104 4R33 TRP 0.0004469 0.43732 5.2381
105 4R33 SAH 0.0004469 0.43732 5.2381
106 4NTD FAD 0.003982 0.40939 5.29412
107 1P72 ADP 0.00294 0.4058 5.38922
108 2TPL HPP 0.0006051 0.42201 5.40541
109 1R27 MGD 0.001862 0.41906 5.40541
110 3NYQ AMP 0.003307 0.40655 5.40541
111 3NYQ MCA 0.003367 0.40502 5.40541
112 3MAG 3MA 0.006381 0.45114 5.53746
113 3I0O ADP 0.006263 0.40194 5.60472
114 4N7C AEF 0.01147 0.41656 5.68182
115 1TDF FAD 0.0005756 0.44844 5.6962
116 1TDF NAP 0.001566 0.44844 5.6962
117 3LTW HLZ 0.0029 0.43748 5.71429
118 3SQG TP7 0.0001823 0.41541 5.73477
119 3DGB MUC 0.003493 0.40722 5.75916
120 1XE7 GUN 0.006237 0.44322 5.85586
121 1T8U UAP SGN IDS SGN 0.001945 0.42066 5.88235
122 2O66 FLC 0.0121 0.40444 5.92593
123 3ZPG 5GP 0.008587 0.43623 6.02094
124 1E7S NAP 0.002284 0.41097 6.23053
125 3TFC PEP 0.008277 0.40645 6.30631
126 4M51 BEZ 0.02818 0.40393 6.32318
127 1Y2W NAG 0.004687 0.42817 6.33803
128 1VPD TLA 0.002674 0.45614 6.35452
129 1G0N PHH 0.002921 0.4174 6.36042
130 1G0N NDP 0.002572 0.41627 6.36042
131 4HA6 FAD 0.002392 0.42257 6.53153
132 4NAO AKG 0.01057 0.41821 6.74847
133 4NAT ADP 0.005071 0.43287 6.875
134 4NAT 2W5 0.002058 0.41865 6.875
135 2BJK NAD 0.01307 0.40211 6.98198
136 1NU4 MLA 0.0108 0.44804 7.2165
137 1MZV AMP 0.003011 0.41438 7.23404
138 3RF4 FUN 0.002671 0.42694 7.75862
139 3RO7 TDR 0.001179 0.41533 7.92453
140 1M5B BN1 0.002093 0.43511 7.98479
141 1R6D DAU 0.0006636 0.45079 8.01187
142 1R6D NAD 0.002783 0.42803 8.01187
143 1C1L GAL BGC 0.01978 0.40552 8.0292
144 1P4C FMN 0.01677 0.40548 8.1579
145 2IZ1 ATR 0.00842 0.41678 8.55856
146 3ICC NAP 0.002486 0.40967 8.62745
147 3TN7 NJP 0.0009609 0.42283 8.94942
148 1KOL NAD 0.001046 0.42805 9.04523
149 2B7N NTM 0.006316 0.41665 9.15751
150 3TKA CTN 0.00361 0.47571 9.2219
151 2YPO PHE 0.003265 0.40287 9.68468
152 1UXG FUM 0.003304 0.41233 10.1351
153 1UXG NAD 0.003304 0.41233 10.1351
154 1SS4 CIT 0.000007966 0.66358 10.4575
155 1SS4 GSH 0.01347 0.44683 10.4575
156 1QO0 BMD 0.008924 0.41565 10.7143
157 2R40 EPH 0.001219 0.41851 11.4068
158 3CQD ATP 0.003329 0.41112 11.6505
159 1TU3 GNP 0.002102 0.40359 11.6959
160 2V5E SCR 0.007926 0.44618 11.8812
161 4U9W COA 0.0007628 0.40101 12.0773
162 2VBQ BSJ 0.00437 0.40346 12.7273
163 3MB5 SAM 0.01071 0.40349 13.7255
164 2NCD ADP 0.006122 0.41724 14.2857
165 1SQL GUN 0.01132 0.42419 14.3836
166 3R51 MMA 0.009335 0.4344 15
167 2JBZ COA 0.00902 0.40345 18.8811
168 4F4S EFO 0.009896 0.4032 36.8421
169 1MUU GDX 0.0000000003017 0.66187 48.1651
170 1MV8 GDX 0.0000000002427 0.65224 49.0826
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