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: 76
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 EEB 0.742857 0.971429
7 EPU 0.742857 0.971429
8 UD4 0.742574 0.957143
9 UPG 0.73913 0.985294
10 UFM 0.73913 0.985294
11 GUD 0.73913 0.985294
12 GDU 0.73913 0.985294
13 UD7 0.722772 0.971014
14 MJZ 0.715686 0.957143
15 U2F 0.697917 0.930556
16 UPF 0.697917 0.930556
17 UMA 0.690265 0.985507
18 UDM 0.683168 0.957143
19 UFG 0.663265 0.930556
20 HWU 0.660377 0.943662
21 12V 0.660377 0.943662
22 U22 0.655462 0.85
23 U21 0.655462 0.871795
24 U20 0.655462 0.871795
25 UGA 0.65 0.970588
26 UGB 0.65 0.970588
27 USQ 0.633663 0.835443
28 UAD 0.63 0.956522
29 UDX 0.63 0.956522
30 UDP 0.622222 0.927536
31 UTP 0.619565 0.927536
32 UAG 0.617188 0.931507
33 URM 0.6 0.942857
34 660 0.6 0.942857
35 G3N 0.596154 0.929577
36 UPU 0.587629 0.955882
37 4RA 0.584615 0.87013
38 UNP 0.583333 0.901408
39 3UC 0.575472 0.930556
40 UML 0.564286 0.871795
41 IUG 0.561404 0.825
42 U5P 0.555556 0.913043
43 UDP GAL 0.552381 0.956522
44 UD0 0.552239 0.858974
45 UDH 0.543689 0.855263
46 UPP 0.543689 0.928571
47 2KH 0.530612 0.901408
48 44P 0.521277 0.888889
49 C5G 0.518519 0.930556
50 UDP UDP 0.505155 0.898551
51 Y6W 0.504673 0.90411
52 2QR 0.485075 0.860759
53 2GW 0.482759 0.943662
54 U 0.477273 0.852941
55 URI 0.477273 0.852941
56 UP5 0.47541 0.844156
57 1GW 0.467213 0.905405
58 CJB 0.461538 0.838235
59 PMP UD1 0.460432 0.833333
60 4TC 0.456 0.822785
61 UAG API 0.453947 0.881579
62 CSV 0.452991 0.866667
63 CSQ 0.452991 0.866667
64 UA3 0.447917 0.898551
65 U3P 0.447917 0.898551
66 U U 0.446429 0.914286
67 GN1 0.444444 0.753623
68 NG1 0.444444 0.753623
69 PUP 0.429825 0.875
70 CXY 0.422414 0.90411
71 A U 0.418605 0.820513
72 U2P 0.418367 0.913043
73 UMA FGA LYS DAL DAL 0.417178 0.858974
74 U1S 0.409091 0.789474
75 FN5 0.40458 0.883117
76 DAU 0.403361 0.905405
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3VCY; Ligand: UD1; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3vcy.bio5) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3VCY; Ligand: UD1; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3vcy.bio5) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3VCY; Ligand: UD1; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3vcy.bio5) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3VCY; Ligand: UD1; Similar sites found: 27
This union binding pocket(no: 4) in the query (biounit: 3vcy.bio5) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5HBN RPI 0.01798 0.40859 None
2 5X30 HCS 0.01866 0.41934 1.25628
3 5CX6 CDP 0.02695 0.40487 1.62791
4 1ZX5 LFR 0.01973 0.41154 2
5 3BJE R1P 0.02185 0.40431 2.00573
6 1NE7 16G 0.02503 0.40544 2.07612
7 5FJJ MAN 0.0384 0.41818 2.09302
8 1G8S MET 0.03237 0.40354 2.6087
9 2AF6 BRU 0.02912 0.40484 2.71318
10 3W6X HZP 0.01534 0.4196 3.05677
11 2J5V PCA 0.04507 0.40079 3.81471
12 1YTM OXD 0.02898 0.40527 4.18605
13 3K8L CEX 0.02256 0.40086 4.18605
14 3CL5 SIO 0.02655 0.40198 4.50928
15 3U3Z SEP GLN GLU PTR 0.03536 0.40003 4.52261
16 4PPF FLC 0.02112 0.42363 5.42857
17 1KSK URA 0.01976 0.40711 5.98291
18 3W9F I3P 0.04867 0.40292 7.30769
19 4K7O EKZ 0.0391 0.40494 7.7381
20 5G3L SIA 0.006964 0.4244 8.08081
21 5E5U MLI 0.03289 0.41184 11.5578
22 4L80 OXL 0.03119 0.40925 13.7931
23 3UEC ALA ARG TPO LYS 0.008696 0.43771 14.3836
24 1LOJ U 0.02587 0.40668 16.092
25 1LOJ URI 0.02777 0.40247 16.092
26 1RF6 S3P 0.005773 0.40277 43.0913
27 1RF6 GPJ 0.005285 0.40277 43.0913
Pocket No.: 5; Query (leader) PDB : 3VCY; Ligand: UD1; Similar sites found: 7
This union binding pocket(no: 5) in the query (biounit: 3vcy.bio3) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1H8P PC 0.02323 0.40563 None
2 3A70 NPO 0.02454 0.41143 1.39535
3 5L1O 7PF 0.02118 0.40612 2.24439
4 1EXF GLY 0.007713 0.44094 3.71901
5 5AHO TLA 0.02827 0.41024 7.14286
6 1JJ7 ADP 0.02354 0.40347 11.9231
7 4NTX AMR 0.0289 0.41496 13.3333
Pocket No.: 6; Query (leader) PDB : 3VCY; Ligand: UD1; Similar sites found: 2
This union binding pocket(no: 6) in the query (biounit: 3vcy.bio4) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4Q3F TLA 0.02482 0.40792 5.12821
2 3QDV NDG 0.02879 0.40755 11.8881
Pocket No.: 7; Query (leader) PDB : 3VCY; Ligand: UD1; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3VCY; Ligand: UD1; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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