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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 1443 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 1205 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 1039 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: 93
No: Ligand ECFP6 Tc MDL keys Tc
1 44P 1 1
2 U 0.790323 0.941176
3 U5P 0.790323 0.941176
4 UDP 0.720588 0.955882
5 UDP UDP 0.695652 0.898551
6 UTP 0.690141 0.955882
7 2KH 0.680556 0.928571
8 UNP 0.662162 0.928571
9 Y6W 0.65 0.90411
10 UPU 0.644737 0.9
11 URM 0.617284 0.915493
12 660 0.617284 0.915493
13 UDH 0.604938 0.88
14 UPP 0.604938 0.901408
15 URI 0.603175 0.826087
16 UPG 0.597561 0.901408
17 UFM 0.597561 0.901408
18 GDU 0.597561 0.901408
19 GUD 0.597561 0.901408
20 UPF 0.595238 0.853333
21 U2F 0.595238 0.853333
22 UAD 0.576471 0.928571
23 UDX 0.576471 0.928571
24 UFG 0.576471 0.853333
25 UC5 0.573333 0.942857
26 U U 0.564706 0.914286
27 USQ 0.563218 0.8125
28 UGB 0.563218 0.914286
29 UGA 0.563218 0.914286
30 G3N 0.556818 0.902778
31 CJB 0.552239 0.785714
32 3UC 0.550562 0.853333
33 UDM 0.549451 0.902778
34 UA3 0.527778 0.898551
35 U3P 0.527778 0.898551
36 UD2 0.521277 0.888889
37 UD1 0.521277 0.888889
38 CSV 0.516129 0.818182
39 CSQ 0.516129 0.818182
40 U4S 0.513514 0.746667
41 UD7 0.510417 0.888889
42 HP7 0.510417 0.901408
43 MJZ 0.505155 0.876712
44 12V 0.5 0.864865
45 4TC 0.5 0.846154
46 F5G 0.5 0.888889
47 U2S 0.5 0.76
48 U3S 0.5 0.746667
49 HWU 0.5 0.864865
50 UD4 0.5 0.876712
51 F5P 0.5 0.876712
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 EEB 0.466667 0.864865
58 A U 0.466667 0.775
59 EPU 0.466667 0.864865
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 C5P 0.448718 0.888889
67 C 0.448718 0.888889
68 CAR 0.448718 0.888889
69 G U 0.444444 0.759036
70 CNU 0.444444 0.888889
71 5BU 0.443038 0.876712
72 UMF 0.441558 0.821918
73 PUP 0.44086 0.928571
74 UMA 0.433628 0.876712
75 UMP 0.43038 0.914286
76 DU 0.43038 0.914286
77 16B 0.419753 0.853333
78 S5P 0.417722 0.878378
79 CDP 0.416667 0.902778
80 U20 0.411765 0.825
81 U22 0.411765 0.804878
82 U21 0.411765 0.825
83 2TU 0.410959 0.743243
84 U A A U 0.408333 0.810127
85 UP6 0.405063 0.835616
86 2QR 0.404959 0.8375
87 N3E 0.404762 0.727273
88 DUD 0.404762 0.928571
89 DUT 0.402299 0.928571
90 HF4 0.402299 0.902778
91 CTP 0.402299 0.902778
92 BMP 0.4 0.928571
93 7XL 0.4 0.878378
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2JLB; Ligand: UDM; Similar sites found with APoc: 48
This union binding pocket(no: 1) in the query (biounit: 2jlb.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 2QZS GLC 1.03093
3 2QZS ADP 1.03093
4 2QZS 250 1.03093
5 1G3Q ADP 1.68776
6 6BK3 UDP 1.71306
7 5ENZ UDP 1.81818
8 5NDB 8TW 2
9 2ACV UDP 2.15983
10 4ZDJ UTP 2.46479
11 3NEM ATP 2.51142
12 6CB2 OLC 2.73038
13 3VOZ 04A 2.85714
14 4X1T UDP 2.94118
15 3BEO UDP 3.2
16 3GUZ PAF 3.40909
17 5LX9 OLB 3.58306
18 5NV8 TRH 3.58974
19 2BMB PMM 3.66972
20 3ZUY TCH 3.71517
21 1YQT ADP 4.0493
22 4Z1D PEP 4.34783
23 3CV3 UDP 4.6798
24 1ION ADP 4.93827
25 2BEK ATP 5.44747
26 3G1Z AMP 5.52147
27 1VGV UD1 5.72917
28 1F6D UDP 5.85106
29 4NES UDP 5.88235
30 3BFV ADP 5.90406
31 1OYJ GSH 6.49351
32 2GEK GDP 6.89655
33 5AOG IAC 7.49186
34 2WTX UDP 7.59494
35 2WTX VDO 7.59494
36 1NJJ GET 7.76471
37 5XVS UDP 7.91557
38 2VCN ISZ 8.81226
39 4XCP PLM 10.5882
40 3RHZ UDP 11.5044
41 4U03 TLL 12.4122
42 3Q3H UDP 15.669
43 3OKP GDD 16.2437
44 3OKA GDD 16.7979
45 4N3A UDP 17.7817
46 4GYW UDP 17.7817
47 6MA3 JAJ 17.7817
48 5BNW 12V 46.1538
Pocket No.: 2; Query (leader) PDB : 2JLB; Ligand: UDM; Similar sites found with APoc: 5
This union binding pocket(no: 2) in the query (biounit: 2jlb.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 3GDN MXN 1.91939
2 3ITJ CIT 2.36686
3 4DOO DAO 3.90244
4 1PVS 7HP 4.25532
5 4U03 GTP 12.4122
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