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: 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 : 2RL1; Ligand: UD1; Similar sites found: 121
This union binding pocket(no: 1) in the query (biounit: 2rl1.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1QJC PNS 0.004454 0.40464 None
2 1SB8 NAD 0.001234 0.41958 1.13636
3 1SB8 UD2 0.005562 0.40097 1.13636
4 4AT0 FAD 0.002037 0.41231 1.17925
5 1H82 GZZ 0.005776 0.40553 1.17925
6 2GYI HYA 0.008741 0.40125 1.29534
7 2CKM AA7 0.002451 0.40391 1.41509
8 1UNB PN1 0.002248 0.40951 1.60772
9 1UNB AKG 0.00184 0.40951 1.60772
10 3FPZ AHZ 0.0103 0.40567 1.84049
11 1NYT NAP 0.0007594 0.40035 1.84502
12 2XCG XCG 0.0005254 0.4116 1.88679
13 3AXB FAD 0.00915 0.40133 1.88679
14 1ZK4 NAP 0.003175 0.42407 1.99203
15 1ZK4 AC0 0.003175 0.42407 1.99203
16 3E8N VRA 0.0006352 0.42414 2.05279
17 3E8N ATP 0.0006352 0.42414 2.05279
18 3F3E LEU 0.0002427 0.43184 2.12264
19 4OYA 1VE 0.007898 0.41762 2.12264
20 1SOW NAD 0.001307 0.40214 2.13415
21 2PP3 LGT 0.0007484 0.40302 2.26131
22 2AHR NAP 0.0003411 0.41891 2.3166
23 1OAA OAA 0.001587 0.41212 2.3166
24 1RYI GOA 0.0003999 0.43182 2.35602
25 1RYI FAD 0.0005216 0.42585 2.35602
26 2QA1 FAD 0.0003317 0.42491 2.35849
27 3WE0 FAD 0.00262 0.40495 2.35849
28 2AQJ TRP 0.005837 0.40398 2.35849
29 2NXW TPP 0.001447 0.40077 2.35849
30 2EWM NAD 0.0005531 0.41239 2.40964
31 1C0I BE2 0.0003569 0.43556 2.47934
32 1C0I FAD 0.0003569 0.43556 2.47934
33 1V9N NDP 0.001224 0.40304 2.5
34 2C7G FAD 0.001922 0.41905 2.59434
35 1VL8 NAP 0.0005947 0.41422 2.62172
36 1F3L SAH 0.00007119 0.42014 2.80374
37 1HDR NAD 0.0002587 0.44324 2.83019
38 4KGD FAD 0.004277 0.41531 3.06604
39 4KGD TDP 0.004107 0.41531 3.06604
40 1KY8 NAP 0.01182 0.40843 3.06604
41 4FWE FAD 0.002341 0.40656 3.06604
42 1HV9 COA 0.004411 0.40108 3.06604
43 1JQI FAD 0.001441 0.40587 3.09278
44 1G0N PHH 0.0005836 0.42426 3.18021
45 1G0N NDP 0.001635 0.40642 3.18021
46 4G1V FAD 0.0005782 0.40723 3.25815
47 1EDO NAP 0.004513 0.41387 3.27869
48 4KQL 1SG 0.005462 0.40706 3.30189
49 1VDC FAD 0.003549 0.40424 3.3033
50 1KOL NAD 0.001562 0.40475 3.51759
51 1TIW TFB 0.00005739 0.45327 3.53774
52 1TIW FAD 0.00005739 0.45327 3.53774
53 4O8A FAD 0.0001749 0.42792 3.53774
54 2I3G NAP 0.000679 0.41104 3.69318
55 1XOC VAL ASP SER LYS ASN THR SER SER TRP 0.002656 0.40175 3.77358
56 2AE2 PTO 0.00271 0.40146 3.84615
57 2AE2 NAP 0.00271 0.40146 3.84615
58 1N6B DMZ 0.001067 0.41122 4.00943
59 1QF5 GDP 0.002567 0.40894 4.00943
60 1QF5 RPL 0.002567 0.40894 4.00943
61 1D6H COA 0.0009019 0.42019 4.13437
62 3OIG NAD 0.007872 0.40019 4.13534
63 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.0007341 0.42852 4.16667
64 4IAE 1DX 0.001388 0.41923 4.2328
65 1RM0 NAI 0.002217 0.40925 4.24528
66 1RM0 D6P 0.003181 0.4067 4.24528
67 3SJU NDP 0.0002849 0.42134 4.30108
68 2RH4 EMO 0.001006 0.42063 4.33213
69 1TDF NAP 0.0004554 0.45039 4.43038
70 3Q9T FAY 0.001789 0.40515 4.48113
71 3LZW FAD 0.001242 0.41026 4.81928
72 4HA6 FAD 0.000831 0.42136 5.18868
73 1ZFJ IMP 0.006401 0.42011 5.18868
74 2GSD NAD 0.001647 0.40281 5.22388
75 1M5B BN1 0.001954 0.41958 5.32319
76 4DEM YS4 0.005792 0.41576 5.33333
77 1GSA GSH 0.003057 0.40078 5.37975
78 3KO8 NAD 0.001022 0.40548 5.44872
79 2YC5 6BC 0.0006051 0.41662 5.70175
80 3EAU NDP 0.005983 0.41418 6.11621
81 3EAU PDN 0.005983 0.41418 6.11621
82 1T26 GBD 0.007253 0.41718 6.21118
83 1T26 NAI 0.007253 0.41718 6.21118
84 1REO FAD 0.0009523 0.41512 6.36792
85 1TV5 FMN 0.001753 0.40867 6.36792
86 3PFG TLO 0.002169 0.40461 6.46388
87 3PFG SAM 0.002169 0.40461 6.46388
88 1RSD PSB 0.04441 0.40522 6.61157
89 4BMO FMN 0.0002946 0.41273 6.72269
90 4B63 FAD 0.02717 0.40691 6.83962
91 4B63 ORN 0.02717 0.40691 6.83962
92 4NAT ADP 0.01336 0.40263 6.875
93 2HMT NAI 0.0009968 0.42268 6.94444
94 4KQI RBZ 0.001062 0.40358 7.02247
95 4KQI NIO 0.001062 0.40358 7.02247
96 3OND ADN 0.004215 0.40174 7.07547
97 3OND NAD 0.004215 0.40174 7.07547
98 4Q0P 0MK 0.005765 0.42085 7.30769
99 2XVF FAD 0.001284 0.40864 7.31132
100 4CKU P2F 0.004474 0.40088 7.59878
101 1LVL FAD 0.001743 0.41077 7.64192
102 2Q1S NAI 0.001578 0.4122 7.69231
103 3WBF API 0.0009635 0.40763 7.86885
104 1UJ2 C5P 0.0007114 0.40121 7.93651
105 1GV0 NAD 0.0008561 0.40505 8.06452
106 4TMK T5A 0.01571 0.41014 8.4507
107 4RJK TDL 0.0006807 0.40813 8.49057
108 1GR0 NAD 0.004526 0.41625 8.99183
109 1T8U UAP SGN IDS SGN 0.001069 0.41237 9.19118
110 4CS4 AXZ 0.003698 0.40002 9.43396
111 1HKU NAD 0.001345 0.4004 10.3352
112 2YVF NAD 0.0004777 0.4438 10.7843
113 2YVF FAD 0.001797 0.4231 10.7843
114 1R6D NAD 0.002036 0.41659 11.276
115 1R6D DAU 0.00228 0.4141 11.276
116 1FIQ FAD 0.001175 0.40621 12.5714
117 3KMZ EQO 0.000588 0.40538 13.1579
118 3I28 34N 0.002528 0.40827 14.6226
119 3GWT 066 0.001045 0.40381 15.5807
120 3PJU C2E 0.0004739 0.40822 15.6627
121 1EP2 ORO 0.0003765 0.42183 18.3908
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