Receptor
PDB id Resolution Class Description Source Keywords
3CKJ 1.8 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF A MYCOBACTERIAL PROTEIN MYCOBACTERIUM PARATUBERCULOSIS MYCOBACTERIA UNKNOWN FUNCTION
Ref.: CRYSTAL STRUCTURE OF A UDP-GLUCOSE-SPECIFIC GLYCOSYLTRANSFERASE FROM A MYCOBACTERIUM SPECIES. J.BIOL.CHEM. V. 283 27881 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CIT A:331;
Valid;
none;
submit data
192.124 C6 H8 O7 C(C(=...
MRD A:332;
A:333;
A:334;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
118.174 C6 H14 O2 C[C@H...
PO4 A:330;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3CKJ 1.8 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF A MYCOBACTERIAL PROTEIN MYCOBACTERIUM PARATUBERCULOSIS MYCOBACTERIA UNKNOWN FUNCTION
Ref.: CRYSTAL STRUCTURE OF A UDP-GLUCOSE-SPECIFIC GLYCOSYLTRANSFERASE FROM A MYCOBACTERIUM SPECIES. J.BIOL.CHEM. V. 283 27881 2008
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3CKJ - CIT C6 H8 O7 C(C(=O)O)C....
2 3CKO - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
3 3CKV - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
4 3CKN - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 4DEC Kd = 4 uM 3PG C3 H7 O7 P C([C@H](C(....
2 4Y6U - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
3 4Y6N - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
4 3CKJ - CIT C6 H8 O7 C(C(=O)O)C....
5 3CKO - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
6 3CKV - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
7 3CKN - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 4DEC Kd = 4 uM 3PG C3 H7 O7 P C([C@H](C(....
2 4Y6U - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
3 4Y6N - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
4 3CKJ - CIT C6 H8 O7 C(C(=O)O)C....
5 3CKO - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
6 3CKV - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
7 3CKN - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CIT; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 CIT 1 1
2 HCA 0.576923 0.884615
3 MAH 0.44 0.807692
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3CKJ; Ligand: CIT; Similar sites found: 316
This union binding pocket(no: 1) in the query (biounit: 3ckj.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.001906 0.50006 None
2 1UO4 PIH 0.01235 0.44536 None
3 3I8P 840 0.002127 0.41681 1.21581
4 3K3K A8S 0.0008653 0.41837 1.4218
5 2DTX BMA 0.0001127 0.44127 1.51515
6 4M51 BEZ 0.01537 0.42593 1.51976
7 4WB7 ATP 0.005592 0.40717 1.51976
8 3SIX GDP 0.007309 0.4047 1.51976
9 2OWZ CIT 0.002315 0.45219 1.82371
10 3DER ALA LYS 0.0003313 0.42837 1.82371
11 1TIW FAD 0.0005161 0.41918 1.82371
12 1TIW TFB 0.0005161 0.41918 1.82371
13 2Q8M AMP 0.003439 0.41758 1.82371
14 4GQB 0XU 0.002864 0.4079 1.82371
15 4P4T GDP 0.002247 0.4079 1.82371
16 1Q3P GLU ALA GLN THR ARG LEU 0.005149 0.41985 1.83486
17 4USS GSH 0.002939 0.4354 1.84615
18 1WRA PC 0.00906 0.43083 1.94805
19 1SQ5 PAU 0.008445 0.41564 1.94805
20 1SQ5 ADP 0.008809 0.4015 1.94805
21 2Q1A 2KT 0.002116 0.45399 2.04778
22 1HDR NAD 0.001575 0.41391 2.04918
23 1D6H COA 0.0007032 0.42048 2.12766
24 3AYS CT3 0.00381 0.42043 2.12766
25 2R5T ANP 0.0007173 0.41717 2.12766
26 1E4E ADP 0.001429 0.41481 2.12766
27 2YIV YIV 0.02765 0.41317 2.12766
28 4G87 UD1 0.003269 0.40857 2.12766
29 2QJN KDG 0.005356 0.40585 2.12766
30 2YIV NBN 0.0348 0.4027 2.12766
31 2ZJF BSU 0.01148 0.401 2.12766
32 1NNS ASP 0.003571 0.42157 2.14724
33 1F1V DHY 0.01161 0.40509 2.16718
34 1JA9 NDP 0.008642 0.40139 2.18978
35 2QCX PF1 0.009439 0.4186 2.28137
36 2Y7P SAL 0.01118 0.41038 2.29358
37 5EQU AKG 0.006233 0.44543 2.29508
38 3LST SAH 0.001229 0.43026 2.29885
39 1B4P GPS 0.002081 0.40907 2.30415
40 4B9E FAH 0.01555 0.41958 2.32558
41 1WDA BAG 0.007884 0.41212 2.38806
42 9LDT OXM 0.003939 0.47216 2.40964
43 4COQ SAN 0.01949 0.40947 2.42915
44 2YQS UD1 0.0006215 0.43244 2.43161
45 2GSD NAD 0.0003151 0.4221 2.43161
46 1HV9 UD1 0.002211 0.41389 2.43161
47 4HA6 FAD 0.001376 0.41109 2.43161
48 3V1V GST 0.00419 0.40202 2.43161
49 1F5F DHT 0.002707 0.40889 2.43902
50 2Q3M MLA 0.004331 0.46115 2.45399
51 4L6C 0BT 0.001424 0.40364 2.47525
52 2PT9 2MH 0.00135 0.40123 2.49221
53 1QJC PNS 0.003406 0.4058 2.53165
54 1I2L DCS 0.0024 0.40318 2.60223
55 1V7R CIT 0.0135 0.44326 2.68817
56 1EYQ NAR 0.003373 0.42753 2.7027
57 1PX8 XYP 0.0009227 0.46355 2.73556
58 1GPJ CIT 0.005587 0.43456 2.73556
59 4KQL 1SG 0.004751 0.41259 2.73556
60 4CCO OGA 0.01132 0.41013 2.73556
61 2Z9V PXM 0.01135 0.41009 2.73556
62 3Q9T FAY 0.001182 0.40784 2.73556
63 2ZYF AKG 0.01492 0.40051 2.73556
64 2QLX RM4 0.01002 0.42874 2.77778
65 1FW1 GSH 0.001748 0.42442 2.77778
66 1QDS PGA 0.006972 0.40979 2.78884
67 2XK9 XK9 0.0004966 0.41465 2.79503
68 1SC3 MLI 0.01857 0.42182 2.80899
69 3GEG NAD 0.0005576 0.40437 2.83401
70 2ZSC BTN 0.002715 0.41712 2.83688
71 3LTW HLZ 0.003261 0.44534 2.85714
72 3MAG 3MA 0.04103 0.41695 2.9316
73 3MAG SAH 0.002169 0.40469 2.9316
74 1MZV AMP 0.006923 0.40992 2.97872
75 2VBQ BSJ 0.001003 0.40522 3.0303
76 3ZPG 5GP 0.001039 0.49314 3.03951
77 3L24 GOA 0.005345 0.45643 3.03951
78 1GJW GLC 0.007427 0.43496 3.03951
79 2OVW CBI 0.009851 0.42785 3.03951
80 3BK2 U5P 0.001914 0.42758 3.03951
81 1H0C AOA 0.01101 0.42678 3.03951
82 2WA4 069 0.002101 0.42599 3.03951
83 2ZJ5 ADP 0.006784 0.425 3.03951
84 3P3N AKG 0.009759 0.42338 3.03951
85 1H2M OGA 0.01161 0.4199 3.03951
86 1U5R ATP 0.001786 0.41962 3.03951
87 4PLG OXM 0.0007945 0.41209 3.03951
88 4PLG NAI 0.0007945 0.41209 3.03951
89 4N02 FNR 0.002749 0.40849 3.03951
90 4C6F NCD 0.009422 0.40448 3.03951
91 4C6F DOR 0.009422 0.40448 3.03951
92 2AMV BIN 0.003419 0.40371 3.03951
93 1EB9 HBA 0.003165 0.419 3.05344
94 1OMZ UD2 0.0005439 0.41047 3.07167
95 2FEQ 34P 0.001751 0.41572 3.0888
96 2A2X NA9 0.002116 0.40881 3.0888
97 1C3V NDP 0.0006282 0.40736 3.26531
98 3F81 STT 0.003382 0.46669 3.27869
99 1QPB PYM 0.0001292 0.42153 3.34347
100 1A59 COA 0.002262 0.40779 3.34347
101 4JOB TLA 0.03055 0.40601 3.34347
102 3W54 RNB 0.00684 0.40178 3.34347
103 1XHL NDP 0.0001832 0.42513 3.367
104 4U9W COA 0.002024 0.41345 3.38164
105 3QP6 HL6 0.005324 0.40595 3.39623
106 3PMA SCR 0.002895 0.43568 3.4749
107 3QDT A2G GAL 0.005821 0.44691 3.4965
108 3QDY A2G GAL 0.006178 0.44562 3.4965
109 3QDY CBS 0.0189 0.41551 3.4965
110 3CQ5 PMP 0.004274 0.42323 3.52304
111 3SCH TB6 0.003515 0.44383 3.53535
112 1ZZ7 S0H 0.003893 0.43014 3.53535
113 4IXW IXW 0.01099 0.40607 3.54331
114 3TKA CTN 0.002342 0.48421 3.64742
115 4O8A 2OP 0.01459 0.43385 3.64742
116 3JQ3 ADP 0.001872 0.43291 3.64742
117 1Q3Q ANP 0.002876 0.40944 3.64742
118 1S4P GDP 0.02064 0.40362 3.64742
119 1YP4 ADQ 0.00339 0.40071 3.64742
120 2XNJ FAD 0.004565 0.42716 3.7594
121 1BTN I3P 0.004989 0.47931 3.77358
122 1CKM GTP 0.002802 0.40087 3.93939
123 2YC5 6BC 0.0005494 0.4146 3.94737
124 1UCN ADP 0.006082 0.40373 3.94737
125 1RZM E4P 0.0007615 0.48218 3.95137
126 2Q8H TF4 0.003298 0.46726 3.95137
127 3O2K QRP 0.00208 0.43106 3.95137
128 4LIT AKG 0.005606 0.42869 3.95137
129 3O2K DST 0.007222 0.41857 3.95137
130 2QF7 COA 0.002724 0.41707 3.95137
131 1RZM PEP 0.009581 0.41327 3.95137
132 1HK8 DGT 0.002887 0.40787 3.95137
133 4M37 SAH 0.001899 0.40667 3.95137
134 1C0I BE2 0.002245 0.40615 3.95137
135 1C0I FAD 0.002245 0.40615 3.95137
136 2PVQ GSH 0.003197 0.40627 3.9801
137 1R6W 164 0.002234 0.41602 4.03727
138 1Y42 TYR 0.0007972 0.45978 4.08163
139 2BZ1 TAU 0.01611 0.44759 4.08163
140 2FR6 URI 0.000875 0.4223 4.10959
141 1YRX FMN 0.007359 0.40057 4.13223
142 2HNK SAH 0.002966 0.40003 4.1841
143 1I52 CTP 0.002904 0.41061 4.23729
144 2ZWS PLM 0.002895 0.4898 4.25532
145 5FV9 Y6W 0.01252 0.4157 4.25532
146 5FV9 UDP 0.01708 0.40708 4.25532
147 2J7T 274 0.000256 0.41608 4.30464
148 4E28 0MZ 0.008324 0.42103 4.30769
149 1NF8 BOG 0.002008 0.46209 4.34783
150 2YCD GTB 0.006767 0.40602 4.34783
151 1NF8 ISC 0.008143 0.40285 4.34783
152 2J5V PCA 0.04381 0.41801 4.35967
153 2V5E SCR 0.0004283 0.52407 4.5
154 1RYI GOA 0.00445 0.48142 4.55927
155 3QV9 QV7 0.00169 0.45186 4.55927
156 1Q11 TYE 0.0022 0.44081 4.55927
157 1O9U ADZ 0.01082 0.44058 4.55927
158 4W6Z ETF 0.01703 0.43036 4.55927
159 3GTD MLI 0.007328 0.4235 4.55927
160 2PP3 LGT 0.003516 0.41283 4.55927
161 1C7S CBS 0.00499 0.41122 4.55927
162 4IHQ ADP 0.008468 0.41082 4.55927
163 1ULE GLA GAL NAG 0.00347 0.4441 4.66667
164 4JCA CIT 0.001954 0.48857 4.79042
165 3UEC ALA ARG TPO LYS 0.0003441 0.49862 4.79452
166 1ZJ6 G3D 0.0008147 0.44215 4.81283
167 1EP2 FMN 0.00009366 0.4215 4.82315
168 2IYG FMN 0.001126 0.43662 4.83871
169 3QO8 SSA 0.0001705 0.45747 4.86322
170 4C2G ALA ALA ALA ALA 0.003421 0.42727 4.86322
171 1YBH FAD 0.0003687 0.42498 4.86322
172 2JC9 ADN 0.006163 0.42154 4.86322
173 2CKM AA7 0.000603 0.42048 4.86322
174 1V5F TPP 0.02328 0.4098 4.86322
175 1V5F FAD 0.02328 0.4098 4.86322
176 1LL2 UPG 0.006539 0.40653 4.86322
177 3E81 SLB 0.001929 0.44931 4.87805
178 1XX4 BAM 0.005028 0.4578 4.98084
179 1EYE PMM 0.0002081 0.46541 5
180 1TDF FAD 0.002478 0.40567 5.06329
181 4Q3F TLA 0.005902 0.42497 5.12821
182 2IZ1 ATR 0.01086 0.42124 5.16717
183 1H7F C5P 0.0001634 0.41925 5.16717
184 1T0S BML 0.02349 0.41671 5.16717
185 1E5F PLP 0.003038 0.41106 5.16717
186 1YHM AHD 0.0147 0.41 5.16717
187 1QH9 LAC 0.003787 0.44234 5.17241
188 1Y9Q MED 0.01202 0.4192 5.20833
189 5RHN 8BR 0.003439 0.40906 5.21739
190 1SS4 CIT 0.0002105 0.56143 5.22876
191 1SS4 GSH 0.001529 0.51112 5.22876
192 1X1T NAD 0.003228 0.41746 5.38462
193 4M5P MLA 0.004714 0.46796 5.47112
194 4OYA 1VE 0.002388 0.434 5.47112
195 4M5P 23W 0.01314 0.42932 5.47112
196 1DLJ UGA 0.003459 0.40354 5.47112
197 2CE7 ADP 0.006774 0.40194 5.47112
198 1NXJ GLV 0.01425 0.40135 5.47112
199 4DQ2 BTX 0.0008588 0.40031 5.4878
200 3ZF8 GDP 0.00004792 0.40952 5.57377
201 4B16 NAG 0.01122 0.44761 5.6391
202 2XDQ MGX 0.008962 0.44482 5.67515
203 1B5E DCM 0.003181 0.42858 5.69106
204 1JV1 UD1 0.0006284 0.43694 5.77508
205 3PFG TLO 0.0007247 0.41682 5.77508
206 3PFG SAM 0.0007247 0.41682 5.77508
207 4WVH ASP HIS ASP ALA HIS ALA 0.008076 0.41168 5.77508
208 1FBL HTA 0.006439 0.41119 5.77508
209 3A1I UNU 0.006848 0.41011 5.77508
210 4EPM AMP 0.0008393 0.40751 5.77508
211 3CQD ATP 0.0007024 0.41377 5.82524
212 3W8S GSH 0.02449 0.40006 5.82524
213 1C1L GAL BGC 0.02936 0.40628 5.83942
214 2QQF A1R 0.0002362 0.41106 5.84416
215 4JP3 CIT 0.006022 0.40801 5.85774
216 1B74 DGN 0.01401 0.42794 5.90551
217 3B9Q MLI 0.02377 0.43132 5.96026
218 4RJK PYR 0.0007376 0.49137 6.07903
219 1Z42 HBA 0.007162 0.47146 6.07903
220 3F3E LEU 0.0002947 0.4256 6.07903
221 1Z42 FMN 0.00323 0.41865 6.07903
222 1Z41 FMN 0.002504 0.41418 6.07903
223 1Z48 FMN 0.002718 0.41285 6.07903
224 1Z44 FMN 0.004204 0.40987 6.07903
225 3L6R MLI 0.0369 0.40147 6.07903
226 1NU4 MLA 0.008876 0.46229 6.18557
227 3H86 AP5 0.001433 0.4183 6.25
228 2VDJ HSE 0.001968 0.47026 6.31229
229 2Q28 ADP 0.0005824 0.42426 6.38298
230 1DXY COI 0.02802 0.41909 6.38298
231 3I0O ADP 0.00893 0.40543 6.38298
232 2Q37 3AL 0.004546 0.43274 6.62983
233 3EW2 BTN 0.008155 0.41151 6.66667
234 1VF1 GSH 0.002124 0.40876 6.68693
235 4EPL JAI 0.004622 0.40429 6.68693
236 3CEV ARG 0.00556 0.41846 6.68896
237 2VAR KDG 0.001225 0.43519 6.70927
238 2VAR ANP 0.002325 0.4001 6.70927
239 3NFZ 3NF 0.005533 0.40946 6.72783
240 3S9K CIT 0.0009883 0.53305 6.77966
241 1Y75 NAG 0.006798 0.41481 6.77966
242 3SQG COM 0.01819 0.43624 6.81004
243 3SQG TP7 0.00375 0.40766 6.81004
244 1O68 KIV 0.004041 0.42944 6.90909
245 2W3L DRO 0.0407 0.41058 6.94444
246 3ZGE ASP 0.003112 0.4604 6.99088
247 3ZUY TCH 0.006214 0.41182 7.43034
248 2EB5 OXL 0.01257 0.41831 7.49064
249 1KYV RBF 0.004309 0.40158 7.54717
250 2NCD ADP 0.004225 0.43416 7.59878
251 2HFK E4H 0.01669 0.40284 7.59878
252 1KYZ SAH 0.0001461 0.44963 7.67123
253 1FP2 SAH 0.0002905 0.45416 7.90274
254 2JFV FLC 0.01686 0.41239 7.90274
255 1GSA ADP 0.002538 0.40623 7.91139
256 4NAO AKG 0.002888 0.45456 7.97546
257 1DL7 NCH 0.0461 0.42146 8.03571
258 3GM5 CIT 0.01438 0.41559 8.1761
259 1V6A TRE 0.001868 0.44993 8.20669
260 1PEA ACM 0.01193 0.43141 8.20669
261 1Z45 GAL 0.003013 0.43493 8.81459
262 1KBI PYR 0.0002383 0.41366 8.81459
263 1KBI FMN 0.0002383 0.41366 8.81459
264 1JN2 SFP 0.001431 0.53698 8.86076
265 4TMK T5A 0.02308 0.4016 8.92019
266 4AF5 CIT 0.02098 0.40799 8.94737
267 1KTC NGA 0.003677 0.43121 9.11854
268 1T10 F6P 0.0137 0.41136 9.11854
269 1QZZ SAM 0.004422 0.40903 9.11854
270 1OGD RIP 0.00221 0.44073 9.16031
271 1LYX PGA 0.00297 0.41563 9.27419
272 1FRW GTP 0.004787 0.42646 9.27835
273 3P7I P7I 0.01007 0.41233 9.34579
274 2WGC SIA GAL BGC 0.01679 0.44657 9.35672
275 4IAE 1DX 0.001739 0.41551 9.52381
276 3DG6 MUC 0.0007998 0.43738 9.53679
277 1CBF SAH 0.0009803 0.42929 9.82456
278 3BY8 MLT 0.00319 0.4525 9.85915
279 1M5B BN1 0.0008081 0.42951 9.88593
280 2F2U M77 0.001776 0.43384 9.95025
281 1JH7 UVC 0.01474 0.40994 10.0529
282 3RFV NAI 0.00006369 0.43244 10.1124
283 4F8L GAL 0.02171 0.44022 10.3448
284 4K30 NLG 0.001999 0.4426 10.625
285 2DWU DGL 0.008318 0.41115 10.8696
286 1LNX URI 0.0033 0.43323 11.1111
287 1I0Z OXM 0.01419 0.43447 11.2462
288 1LSS NAD 0.001047 0.41168 11.4286
289 1JGS SAL 0.03861 0.4259 11.5942
290 3SHR CMP 0.0001144 0.48198 12.0401
291 3PNA CMP 0.01699 0.41568 12.3377
292 2VQ5 HBA 0.02069 0.41362 12.4378
293 1GU3 BGC BGC BGC BGC BGC 0.004465 0.42757 12.7517
294 1QO0 BMD 0.01531 0.41434 12.7551
295 1H16 PYR 0.008641 0.43838 12.766
296 1H16 DTL 0.02648 0.42036 12.766
297 2C31 ADP 0.005875 0.40841 12.766
298 4F4S EFO 0.01093 0.4108 13.1579
299 1QD0 RR6 0.00537 0.40997 13.2812
300 2VKL MLT 0.04076 0.41711 13.3333
301 4LHM AZZ 0.00338 0.43847 13.9818
302 2D7I UDP 0.00003609 0.41685 14.2857
303 1ECM TSA 0.01388 0.40184 14.6789
304 2PA4 UPG 0.001593 0.42094 14.8607
305 3MD0 GDP 0.003572 0.42649 14.8936
306 4OB6 S2T 0.003003 0.41124 15.8055
307 4NM5 ADP 0.0001502 0.43547 16.6667
308 3WBF API 0.00006892 0.43964 17.0492
309 3WBF NAP 0.0001677 0.42159 17.0492
310 4CCN OGA 0.006885 0.43038 17.1429
311 2FOI JPA 0.002907 0.42518 18.3333
312 2BO4 FLC 0.00000007314 0.57285 19.4529
313 2HV8 GTP 0.0009714 0.40207 21.875
314 3DDC GNP 0.0004107 0.40414 26.3804
315 5MM0 GDD 0.0034 0.43836 27.6596
316 4B7E OGA 0.009616 0.41824 29.4118
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