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Receptor
PDB id Resolution Class Description Source Keywords
2RL1 2.2 Å EC: 2.5.1.7 CRYSTAL STRUCTURE OF UDP-N-ACETYLGLUCOSAMINE ENOLPYRUVYL TRANSFERASE FROM HAEMOPHILUS INFLUENZAE IN COMPLEX WITH U DP-N-ACETYLGLUCOSAMINE HAEMOPHILUS INFLUENZAE MURA MURZ UDP-N-ACETYLGLUCOSAMINE CELL CYCLE CELL DIVISION CELL SHAPE CELL WALL BIOGENESIS/DEGRADATION CYTOPLASM PEPTIDOGLYCAN SYNTHESIS TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF UDP-N-ACETYLGLUCOSAMINE ENOLPYRUVYL TRANSFERASE FROM HAEMOPHILUS INFLUENZAE IN COMPLEX WITH UDP-N-ACETYLGLUCOSAMINE AND FOSFOMYCIN PROTEINS V. 71 1032 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:713;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
UD1 A:712;
Valid;
none;
submit data
607.354 C17 H27 N3 O17 P2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2RL1 2.2 Å EC: 2.5.1.7 CRYSTAL STRUCTURE OF UDP-N-ACETYLGLUCOSAMINE ENOLPYRUVYL TRANSFERASE FROM HAEMOPHILUS INFLUENZAE IN COMPLEX WITH U DP-N-ACETYLGLUCOSAMINE HAEMOPHILUS INFLUENZAE MURA MURZ UDP-N-ACETYLGLUCOSAMINE CELL CYCLE CELL DIVISION CELL SHAPE CELL WALL BIOGENESIS/DEGRADATION CYTOPLASM PEPTIDOGLYCAN SYNTHESIS TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF UDP-N-ACETYLGLUCOSAMINE ENOLPYRUVYL TRANSFERASE FROM HAEMOPHILUS INFLUENZAE IN COMPLEX WITH UDP-N-ACETYLGLUCOSAMINE AND FOSFOMYCIN PROTEINS V. 71 1032 2008
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2RL1 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
2 3SWE - EPZ C20 H31 N3 O19 P2 C[C@H](C(=....
3 2RL2 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2RL1 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
2 3SWE - EPZ C20 H31 N3 O19 P2 C[C@H](C(=....
3 2RL2 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
4 1DLG - HAI C6 H14 N C1CCC(CC1)....
5 3SWA - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
6 3KR6 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
7 3UPK - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
8 3V4T - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
9 3SU9 - EPZ C20 H31 N3 O19 P2 C[C@H](C(=....
10 1RYW - EPU C20 H29 N3 O19 P2 CC(=O)N[C@....
11 3ISS - EPU C20 H29 N3 O19 P2 CC(=O)N[C@....
12 3SWD - EPZ C20 H31 N3 O19 P2 C[C@H](C(=....
13 1EYN Kd = 40.8 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
14 1UAE - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
15 3LTH - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
16 3SWQ - EPU C20 H29 N3 O19 P2 CC(=O)N[C@....
17 3VCY - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2RL1 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
2 3SWE - EPZ C20 H31 N3 O19 P2 C[C@H](C(=....
3 2RL2 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
4 3ZH4 - FLC C6 H5 O7 C(C(=O)[O-....
5 1DLG - HAI C6 H14 N C1CCC(CC1)....
6 3SWA - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
7 3KR6 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
8 3UPK - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
9 3V4T - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
10 3SU9 - EPZ C20 H31 N3 O19 P2 C[C@H](C(=....
11 1RYW - EPU C20 H29 N3 O19 P2 CC(=O)N[C@....
12 3ISS - EPU C20 H29 N3 O19 P2 CC(=O)N[C@....
13 3SWD - EPZ C20 H31 N3 O19 P2 C[C@H](C(=....
14 1EYN Kd = 40.8 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
15 1UAE - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
16 3LTH - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
17 3SWQ - EPU C20 H29 N3 O19 P2 CC(=O)N[C@....
18 3SWG - EPZ C20 H31 N3 O19 P2 C[C@H](C(=....
19 3VCY - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: UD1; Similar ligands found: 79
No: Ligand ECFP6 Tc MDL keys Tc
1 UD2 1 1
2 UD1 1 1
3 UDZ 0.8 0.893333
4 HP7 0.793814 0.985294
5 EPZ 0.75 0.985507
6 EPU 0.742857 0.971429
7 EEB 0.742857 0.971429
8 F5P 0.742574 0.957143
9 UD4 0.742574 0.957143
10 F5G 0.742574 0.971014
11 UFM 0.73913 0.985294
12 GUD 0.73913 0.985294
13 UPG 0.73913 0.985294
14 GDU 0.73913 0.985294
15 UD7 0.722772 0.971014
16 MJZ 0.715686 0.957143
17 U2F 0.697917 0.930556
18 UPF 0.697917 0.930556
19 UMA 0.690265 0.985507
20 UDM 0.683168 0.957143
21 UFG 0.663265 0.930556
22 12V 0.660377 0.943662
23 HWU 0.660377 0.943662
24 U22 0.655462 0.85
25 U20 0.655462 0.871795
26 U21 0.655462 0.871795
27 UGB 0.65 0.970588
28 UGA 0.65 0.970588
29 USQ 0.633663 0.835443
30 UDX 0.63 0.956522
31 UAD 0.63 0.956522
32 UDP 0.622222 0.927536
33 UTP 0.619565 0.927536
34 UAG 0.617188 0.931507
35 660 0.6 0.942857
36 URM 0.6 0.942857
37 G3N 0.596154 0.929577
38 UPU 0.587629 0.955882
39 4RA 0.584615 0.87013
40 UNP 0.583333 0.901408
41 3UC 0.575472 0.930556
42 UML 0.564286 0.871795
43 IUG 0.561404 0.825
44 U5P 0.555556 0.913043
45 U 0.555556 0.913043
46 UD0 0.552239 0.858974
47 UPP 0.543689 0.928571
48 UDH 0.543689 0.855263
49 2KH 0.530612 0.901408
50 44P 0.521277 0.888889
51 C5G 0.518519 0.930556
52 UDP UDP 0.505155 0.898551
53 Y6W 0.504673 0.90411
54 2QR 0.485075 0.860759
55 2GW 0.482759 0.943662
56 URI 0.477273 0.852941
57 UP5 0.47541 0.844156
58 PMP UD1 0.467626 0.848101
59 1GW 0.467213 0.905405
60 CJB 0.461538 0.838235
61 UAG API 0.457516 0.87013
62 4TC 0.456 0.822785
63 CSV 0.452991 0.866667
64 CSQ 0.452991 0.866667
65 U3P 0.447917 0.898551
66 UA3 0.447917 0.898551
67 U U 0.446429 0.914286
68 NG1 0.444444 0.753623
69 GN1 0.444444 0.753623
70 C30 0.433628 0.696203
71 PUP 0.429825 0.875
72 CXY 0.422414 0.90411
73 A U 0.418605 0.820513
74 U2P 0.418367 0.913043
75 UMA FGA LYS DAL DAL 0.414634 0.8375
76 U1S 0.409091 0.789474
77 FN5 0.40458 0.883117
78 DAU 0.403361 0.905405
79 G U 0.401515 0.780488
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2RL1; Ligand: UD1; Similar sites found with APoc: 52
This union binding pocket(no: 1) in the query (biounit: 2rl1.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 5G3L SIA None
2 1KUK PCA LYS TRP 0.985222
3 5TSH ADP 1.41509
4 2BO4 FLC 1.51134
5 1FUR MLT 1.65094
6 3BJE R1P 2.00573
7 2FSH ANP 2.35849
8 1IZC PYR 2.35988
9 1WUU GLA 2.50627
10 5CX6 CDP 2.59434
11 5FJJ MAN 2.59434
12 3W6X HZP 2.62009
13 1ZX5 LFR 2.66667
14 2J83 BAT 2.67176
15 5JVB 2PO 2.85714
16 4N14 WR7 2.86624
17 5E5U MLI 3.01508
18 6EYT NDG 3.0581
19 5WS9 OXL 3.06604
20 4A59 AMP 3.06604
21 5BSH PRO 3.2491
22 5O2J 2PO 3.2967
23 3QDK QDK 3.30189
24 1KSK URA 3.4188
25 4AIG FLX 3.48259
26 4Y4V DAL 3.53982
27 1NE7 16G 4.15225
28 4NZ6 DLY 4.15335
29 4K7O EKZ 4.16667
30 4PPF FLC 4.28571
31 2O2C G6Q 4.71698
32 2G50 PYR 4.71698
33 2AF6 BRU 5.03876
34 3GUZ PAF 5.11364
35 1P6O HPY 5.59006
36 1G8S MET 6.08696
37 4PYA 2X3 6.21118
38 1LCF OXL 6.83962
39 3HQP OXL 7.78302
40 3QPB R1P 8.51064
41 5NC1 NAG 8.86076
42 1RL4 BL5 9.57447
43 4DXG NDG FUC SIA GAL 9.80392
44 4L9Z OXL 10.6195
45 2OWZ CIT 10.8434
46 6C0B MLI 12.8205
47 2CJF RP4 15.2866
48 4CPA GLY 15.7895
49 3UEC ALA ARG TPO LYS 16.4384
50 5ABU GTG 17.1429
51 1RF6 GPJ 42.6887
52 1RF6 S3P 42.6887
Pocket No.: 2; Query (leader) PDB : 2RL1; Ligand: UD1; 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: 2rl1.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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