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Receptor
PDB id Resolution Class Description Source Keywords
3VCY 1.93 Å EC: 2.5.1.7 STRUCTURE OF MURA (UDP-N-ACETYLGLUCOSAMINE ENOLPYRUVYL TRANS FROM VIBRIO FISCHERI IN COMPLEX WITH SUBSTRATE UDP-N- A CETYLGLUCOSAMINE AND THE DRUG FOSFOMYCIN. VIBRIO FISCHERI MURA FOSFOMYCIN PEPTIDOGLYCAN AMINO SUGAR AND NUCLEOTIDE METABOLISM PEPTIDOGLYCAN BIOSYNTHESIS CYTOSOL TRANSFERASANTIBIOTIC COMPLEX
Ref.: STRUCTURE OF MURA (UDP-N-ACETYLGLUCOSAMINE ENOLPYRU TRANSFERASE) FROM VIBRIO FISCHERI IN COMPLEX WITH S UDP-N-ACETYLGLUCOSAMINE AND THE DRUG FOSFOMYCIN. ACTA CRYSTALLOGR.,SECT.F V. 68 382 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FFQ A:500;
B:500;
C:500;
D:500;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
140.075 C3 H9 O4 P CC[C@...
GOL A:503;
B:503;
C:503;
D:503;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
PO4 A:502;
B:502;
C:502;
D:502;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
UD1 A:501;
B:501;
C:501;
D:501;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
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
3VCY 1.93 Å EC: 2.5.1.7 STRUCTURE OF MURA (UDP-N-ACETYLGLUCOSAMINE ENOLPYRUVYL TRANS FROM VIBRIO FISCHERI IN COMPLEX WITH SUBSTRATE UDP-N- A CETYLGLUCOSAMINE AND THE DRUG FOSFOMYCIN. VIBRIO FISCHERI MURA FOSFOMYCIN PEPTIDOGLYCAN AMINO SUGAR AND NUCLEOTIDE METABOLISM PEPTIDOGLYCAN BIOSYNTHESIS CYTOSOL TRANSFERASANTIBIOTIC COMPLEX
Ref.: STRUCTURE OF MURA (UDP-N-ACETYLGLUCOSAMINE ENOLPYRU TRANSFERASE) FROM VIBRIO FISCHERI IN COMPLEX WITH S UDP-N-ACETYLGLUCOSAMINE AND THE DRUG FOSFOMYCIN. ACTA CRYSTALLOGR.,SECT.F V. 68 382 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3VCY - 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 : 3VCY; Ligand: UD1; Similar sites found with APoc: 31
This union binding pocket(no: 1) in the query (biounit: 3vcy.bio5) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 1H8P PC None
2 5X30 HCS 1.25628
3 3A70 NPO 1.39535
4 5CX6 CDP 1.62791
5 4UBS DIF 2.03562
6 1NE7 16G 2.07612
7 5FJJ MAN 2.09302
8 5L1O 7PF 2.24439
9 1G8S MET 2.6087
10 2J83 BAT 2.67176
11 3W6X HZP 3.05677
12 5OCQ CIT 3.15789
13 2PZE ATP 3.49345
14 1EXF GLY 3.71901
15 1YTM OXD 4.18605
16 1DCP HBI 4.80769
17 6EYT NDG 5.19878
18 4PPF FLC 5.42857
19 2BO4 FLC 5.79345
20 5N6N SUC 5.81395
21 5YLT C7N 6.46388
22 5AHO TLA 7.14286
23 5TZO 7V7 7.44681
24 2CHT TSA 7.87402
25 5NC1 NAG 10.5485
26 5E5U MLI 11.5578
27 1JJ7 ADP 11.9231
28 4NTX AMR 13.3333
29 3UEC ALA ARG TPO LYS 14.3836
30 4PYA 2X3 15.528
31 6C0B MLI 16.6667
Pocket No.: 2; Query (leader) PDB : 3VCY; Ligand: UD1; Similar sites found with APoc: 4
This union binding pocket(no: 2) in the query (biounit: 3vcy.bio5) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 3CL5 SIO 4.50928
2 5YLT SFG 6.46388
3 2XOC ADP 11.4943
4 5YW5 ADE 30.1676
Pocket No.: 3; Query (leader) PDB : 3VCY; Ligand: UD1; Similar sites found with APoc: 3
This union binding pocket(no: 3) in the query (biounit: 3vcy.bio5) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 3GUZ PAF 2.84091
2 3U3Z SEP GLN GLU PTR 4.52261
3 3QDV NDG 11.8881
Pocket No.: 4; Query (leader) PDB : 3VCY; Ligand: UD1; Similar sites found with APoc: 24
This union binding pocket(no: 4) in the query (biounit: 3vcy.bio5) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 1IZC PYR 1.17994
2 1ZX5 LFR 2
3 3BJE R1P 2.00573
4 5O2J 2PO 2.5641
5 2AF6 BRU 2.71318
6 1FUR MLT 3.48837
7 5WS9 OXL 3.48837
8 2J5V PCA 3.81471
9 4Y4V DAL 3.83481
10 3QPB R1P 3.90071
11 5BSH PRO 3.97112
12 5JVB 2PO 5
13 2O2C G6Q 5.11628
14 4L9Z OXL 5.30973
15 1KSK URA 5.98291
16 3W9F I3P 7.30769
17 4K7O EKZ 7.7381
18 5G3L SIA 8.08081
19 3HQP OXL 10
20 4L80 OXL 13.7931
21 1LOJ U 16.092
22 1LOJ URI 16.092
23 1RF6 GPJ 43.0913
24 1RF6 S3P 43.0913
Pocket No.: 5; Query (leader) PDB : 3VCY; 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: 5) in the query (biounit: 3vcy.bio3) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3VCY; 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: 6) in the query (biounit: 3vcy.bio4) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3VCY; 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: 7) in the query (biounit: 3vcy.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3VCY; 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: 8) in the query (biounit: 3vcy.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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