Receptor
PDB id Resolution Class Description Source Keywords
2XGS 2.39 Å NON-ENZYME: OTHER XCOGT IN COMPLEX WITH C-UDP XANTHOMONAS CAMPESTRIS TRANSFERASE
Ref.: SUBSTRATE AND PRODUCT ANALOGUES AS HUMAN O-GLCNAC TRANSFERASE INHIBITORS. AMINO ACIDS V. 40 781 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
44P A:1569;
B:1569;
Valid;
Valid;
none;
none;
Kd = 0.11 mM
402.188 C10 H16 N2 O11 P2 C1=CN...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2JLB 2.5 Å NON-ENZYME: OTHER XANTHOMONAS CAMPESTRIS PUTATIVE OGT (XCC0866), COMPLEX WITH UDP-GLCNAC PHOSPHONATE ANALOGUE XANTHOMONAS CAMPESTRIS PV. CAMPESTRIS PROTEIN O-GLCNACYLATION TRANSFERASE OGT GT-B TPR REPEATGLYCOSYL TRANSFERASE
Ref.: STRUCTURAL INSIGHTS INTO MECHANISM AND SPECIFICITY O-GLCNAC TRANSFERASE. EMBO J. V. 27 2780 2008
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 2JLB Kd = 4.2 uM UDM C18 H29 N3 O16 P2 CC(=O)N[C@....
2 2XGS Kd = 0.11 mM 44P C10 H16 N2 O11 P2 C1=CN(C(=O....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 2JLB Kd = 4.2 uM UDM C18 H29 N3 O16 P2 CC(=O)N[C@....
2 2XGS Kd = 0.11 mM 44P C10 H16 N2 O11 P2 C1=CN(C(=O....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 2JLB Kd = 4.2 uM UDM C18 H29 N3 O16 P2 CC(=O)N[C@....
2 2XGS Kd = 0.11 mM 44P C10 H16 N2 O11 P2 C1=CN(C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 44P; Similar ligands found: 91
No: Ligand ECFP6 Tc MDL keys Tc
1 44P 1 1
2 U5P 0.790323 0.941176
3 UDP 0.720588 0.955882
4 UDP UDP 0.695652 0.898551
5 UTP 0.690141 0.955882
6 2KH 0.680556 0.928571
7 UNP 0.662162 0.928571
8 Y6W 0.65 0.90411
9 UPU 0.644737 0.9
10 URM 0.617284 0.915493
11 660 0.617284 0.915493
12 UPP 0.604938 0.901408
13 UDH 0.604938 0.88
14 U 0.603175 0.826087
15 URI 0.603175 0.826087
16 GDU 0.597561 0.901408
17 GUD 0.597561 0.901408
18 UFM 0.597561 0.901408
19 UPG 0.597561 0.901408
20 UPF 0.595238 0.853333
21 U2F 0.595238 0.853333
22 UAD 0.576471 0.928571
23 UFG 0.576471 0.853333
24 UDX 0.576471 0.928571
25 UC5 0.573333 0.942857
26 U U 0.564706 0.914286
27 UGA 0.563218 0.914286
28 USQ 0.563218 0.8125
29 UGB 0.563218 0.914286
30 UDP GAL 0.55814 0.875
31 G3N 0.556818 0.902778
32 CJB 0.552239 0.785714
33 3UC 0.550562 0.853333
34 UDM 0.549451 0.902778
35 CH 0.547945 0.875
36 UA3 0.527778 0.898551
37 U3P 0.527778 0.898551
38 UD2 0.521277 0.888889
39 UD1 0.521277 0.888889
40 CSV 0.516129 0.818182
41 CSQ 0.516129 0.818182
42 U4S 0.513514 0.746667
43 HP7 0.510417 0.901408
44 UD7 0.510417 0.888889
45 MJZ 0.505155 0.876712
46 UD4 0.5 0.876712
47 U3S 0.5 0.746667
48 4TC 0.5 0.846154
49 HWU 0.5 0.864865
50 12V 0.5 0.864865
51 U2S 0.5 0.76
52 UP5 0.49505 0.820513
53 IUG 0.49 0.780488
54 U2P 0.486486 0.913043
55 UDZ 0.480392 0.820513
56 EPZ 0.471154 0.876712
57 EPU 0.466667 0.864865
58 EEB 0.466667 0.864865
59 A U 0.466667 0.775
60 DKX 0.465753 0.716216
61 U1S 0.465116 0.74359
62 U U U U 0.460674 0.9
63 UUA 0.457143 0.73913
64 UTP U U U 0.455556 0.857143
65 5FU 0.454545 0.876712
66 C 0.448718 0.888889
67 CAR 0.448718 0.888889
68 C5P 0.448718 0.888889
69 CNU 0.444444 0.888889
70 5BU 0.443038 0.876712
71 UMF 0.441558 0.821918
72 PUP 0.44086 0.928571
73 UMA 0.433628 0.876712
74 DU 0.43038 0.914286
75 UMP 0.43038 0.914286
76 16B 0.419753 0.853333
77 S5P 0.417722 0.878378
78 CDP 0.416667 0.902778
79 U22 0.411765 0.804878
80 U21 0.411765 0.825
81 U20 0.411765 0.825
82 2TU 0.410959 0.743243
83 U A A U 0.408333 0.810127
84 UP6 0.405063 0.835616
85 2QR 0.404959 0.8375
86 DUD 0.404762 0.928571
87 N3E 0.404762 0.727273
88 CTP 0.402299 0.902778
89 DUT 0.402299 0.928571
90 7XL 0.4 0.878378
91 BMP 0.4 0.928571
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2JLB; Ligand: UDM; Similar sites found: 26
This union binding pocket(no: 1) in the query (biounit: 2jlb.bio2) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WG0 CHD 0.01146 0.42772 None
2 1G3Q ADP 0.01127 0.41508 1.68776
3 5TME UDP 0.01574 0.41189 1.71306
4 5ENZ UDP 0.006708 0.41452 1.81818
5 3NEM ATP 0.02179 0.4048 2.51142
6 3VOZ 04A 0.04672 0.40167 2.85714
7 3BEO UDP 0.007183 0.41678 3.2
8 1YQT ADP 0.03669 0.40361 4.0493
9 3CV3 UDP 0.0014 0.4454 4.6798
10 1ION ADP 0.002212 0.44485 4.93827
11 2BEK ATP 0.008359 0.40051 5.44747
12 3G1Z AMP 0.02456 0.4022 5.52147
13 1F6D UDP 0.003264 0.44592 5.85106
14 4NES UDP 0.006148 0.41624 5.88235
15 3BFV ADP 0.01307 0.41592 5.90406
16 2WTX UDP 0.006811 0.4045 7.59494
17 2WTX VDO 0.007241 0.4045 7.59494
18 1NJJ GET 0.03843 0.40298 7.76471
19 3RHZ UDP 0.002061 0.43383 11.5044
20 3Q3H UDP 0.00001483 0.57854 15.669
21 3OKP GDD 0.009683 0.41442 16.2437
22 5LWV UDP 0.0000000009971 0.66865 17.7817
23 4N3A UDP 0.000000001013 0.62928 17.7817
24 4N39 UDP 0.0000004548 0.61123 17.7817
25 4GYW UDP 0.00003076 0.53362 17.7817
26 5BNW 12V 0.000000001546 0.67352 46.1538
Pocket No.: 2; Query (leader) PDB : 2JLB; Ligand: UDM; Similar sites found: 4
This union binding pocket(no: 2) in the query (biounit: 2jlb.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2ACV UDP 0.0177 0.40194 2.15983
2 3ITJ CIT 0.0278 0.42743 2.36686
3 3KRR DQX 0.01892 0.4047 2.71186
4 1PVS 7HP 0.02589 0.40276 4.25532
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