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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 1443 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 1205 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 1039 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: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 CIT 1 1
2 7QD 0.653846 0.958333
3 HCA 0.576923 0.884615
4 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 with APoc: 83
This union binding pocket(no: 1) in the query (biounit: 3ckj.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 5A07 GDP 1.51976
2 1RJW ETF 1.51976
3 1QGQ UDP 1.56863
4 1YQT ADP 1.82371
5 1POT SPD 1.84615
6 1DDU CB3 1.88679
7 1TDU CB3 1.88679
8 3K8D CTP 1.89394
9 4IRP UDP 1.99203
10 2F6D ACR 2.12766
11 1LVW TYD 2.37288
12 2YQS UD1 2.43161
13 1HV9 UD1 2.43161
14 4D4U FUC GAL NAG 2.53968
15 2HIM ASP 2.73556
16 4KQL 1SG 2.73556
17 4MOB ADP 2.73556
18 2AWN ADP 3.03951
19 5LY2 OGA 3.03951
20 5A1S FLC 3.03951
21 3KAL HGS 3.03951
22 1OMZ UD2 3.07167
23 6ACS CIT 3.10078
24 1V84 UDP 3.16206
25 5H4S RAM 3.16901
26 2P6W FLC 3.28639
27 5VCM UDP 3.34347
28 4JOB TLA 3.34347
29 3TKY SAH 3.34347
30 1W55 C 3.50404
31 3QPB URA 3.5461
32 2QGI UDP 3.62903
33 1S4P GDP 3.64742
34 1YP4 ADP 3.64742
35 1WVC CTP 3.64742
36 1YP4 ADQ 3.64742
37 3EF0 ALF 3.95137
38 3HWW AKG 3.95137
39 1I52 CTP 4.23729
40 5NDF UDP 4.25532
41 5AJP UDP 4.25532
42 2FFU UDP 4.25532
43 5NDF LU2 4.25532
44 2Y6P CTP 4.2735
45 2J0B UDP 4.28571
46 2J5V PCA 4.35967
47 1EYR CDP 4.38596
48 5NM7 GLY 4.51128
49 1G6H ADP 4.66926
50 5XQL C2E 4.811
51 1LL2 UPG 4.86322
52 1H7F C5P 5.16717
53 3N2O AG2 5.16717
54 2JK0 ASP 5.23077
55 2OG2 MLI 5.47112
56 4U00 ADP 5.47112
57 3ZF8 GDP 5.57377
58 2APC UDM 5.77508
59 1JV1 UD1 5.77508
60 1H5R THM 5.80205
61 1H5S TMP 5.80205
62 4ZRB COA 5.83942
63 3B9Q MLI 5.96026
64 1RYD GLC 6.38298
65 1JJ7 ADP 6.68693
66 3U2U UDP 6.84411
67 2W8Q SIN 6.99088
68 3CU0 UDP 7.82918
69 2XWL CTP 8.07175
70 5C8W PCG 8.39161
71 4C1Q SAH 8.57143
72 2D2F ADP 8.8
73 6BSW UDP 10.9422
74 3SHR CMP 12.0401
75 3PNA CMP 12.3377
76 6H21 UD1 13.6778
77 5TZJ UD1 13.9818
78 2D7I UDP 14.2857
79 2PA4 UPG 14.8607
80 1JJV ATP 17.4757
81 2BO4 FLC 19.4529
82 5MM0 GDD 27.6596
83 6H0B UDP 31.25
Pocket No.: 2; Query (leader) PDB : 3CKJ; Ligand: CIT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3ckj.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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