Receptor
PDB id Resolution Class Description Source Keywords
3BEO 1.7 Å EC: 5.1.3.14 A STRUCTURAL BASIS FOR THE ALLOSTERIC REGULATION OF NON- HYDROLYZING UDP-GLCNAC 2-EPIMERASES BACILLUS ANTHRACIS EPIMERASE UDP-GLCNAC ALLOSTERIC REGULATION ISOMERASE
Ref.: A STRUCTURAL BASIS FOR THE ALLOSTERIC REGULATION OF NON-HYDROLYSING UDP-GLCNAC 2-EPIMERASES. EMBO REP. V. 9 199 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
UD1 A:372;
B:372;
Valid;
Valid;
none;
none;
submit data
607.354 C17 H27 N3 O17 P2 CC(=O...
UDP A:1081;
B:1081;
Valid;
Valid;
none;
none;
submit data
404.161 C9 H14 N2 O12 P2 C1=CN...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3BEO 1.7 Å EC: 5.1.3.14 A STRUCTURAL BASIS FOR THE ALLOSTERIC REGULATION OF NON- HYDROLYZING UDP-GLCNAC 2-EPIMERASES BACILLUS ANTHRACIS EPIMERASE UDP-GLCNAC ALLOSTERIC REGULATION ISOMERASE
Ref.: A STRUCTURAL BASIS FOR THE ALLOSTERIC REGULATION OF NON-HYDROLYSING UDP-GLCNAC 2-EPIMERASES. EMBO REP. V. 9 199 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3BEO - UDP C9 H14 N2 O12 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 4 families.
1 5ENZ - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
2 3BEO - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5ENZ - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
2 3BEO - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
3 4NES - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
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
Ligand no: 2; Ligand: UDP; Similar ligands found: 116
No: Ligand ECFP6 Tc MDL keys Tc
1 UDP 1 1
2 UTP 0.892308 1
3 UNP 0.8 0.970149
4 U5P 0.78125 0.984615
5 UPU 0.72973 0.940298
6 2KH 0.722222 0.970149
7 44P 0.720588 0.955882
8 URM 0.717949 0.927536
9 GUD 0.717949 0.941176
10 GDU 0.717949 0.941176
11 UFM 0.717949 0.941176
12 UPG 0.717949 0.941176
13 660 0.717949 0.927536
14 UDP UDP 0.714286 0.939394
15 UDH 0.705128 0.864865
16 UPP 0.705128 0.941176
17 UPF 0.691358 0.888889
18 U2F 0.691358 0.888889
19 UFG 0.691358 0.888889
20 UDX 0.670732 0.941176
21 UAD 0.670732 0.941176
22 3UC 0.658824 0.888889
23 USQ 0.654762 0.820513
24 UGB 0.654762 0.955224
25 UGA 0.654762 0.955224
26 G3N 0.647059 0.914286
27 UDM 0.636364 0.914286
28 URI 0.625 0.863636
29 U 0.625 0.863636
30 UD1 0.622222 0.927536
31 UD2 0.622222 0.927536
32 UDP GAL 0.611765 0.913043
33 Y6W 0.607143 0.888889
34 CDP 0.605263 0.942029
35 UD7 0.591398 0.927536
36 HP7 0.591398 0.941176
37 MJZ 0.585106 0.914286
38 IUG 0.583333 0.810127
39 12V 0.578947 0.901408
40 HWU 0.578947 0.901408
41 UD4 0.578947 0.914286
42 CJB 0.573529 0.820895
43 UDZ 0.571429 0.853333
44 DUD 0.571429 0.913043
45 UP5 0.571429 0.853333
46 U U 0.563218 0.955224
47 EPZ 0.56 0.914286
48 5GW 0.559524 0.942029
49 EPU 0.554455 0.901408
50 EEB 0.554455 0.901408
51 UA3 0.547945 0.939394
52 U3P 0.547945 0.939394
53 CH 0.546667 0.913043
54 4TC 0.544554 0.831169
55 CTP 0.54321 0.942029
56 CSV 0.531915 0.851351
57 CSQ 0.531915 0.851351
58 DUT 0.52439 0.913043
59 4GW 0.516484 0.915493
60 UMA 0.513761 0.914286
61 U4S 0.513158 0.753425
62 U2P 0.506667 0.954545
63 U2S 0.5 0.767123
64 U3S 0.5 0.753425
65 PUP 0.48913 0.913043
66 U22 0.486957 0.790123
67 U21 0.486957 0.810127
68 U20 0.486957 0.810127
69 DKX 0.486486 0.746479
70 U1S 0.482759 0.75
71 A U 0.481132 0.805195
72 2QR 0.478632 0.822785
73 5FU 0.474359 0.914286
74 8OD 0.47191 0.851351
75 C5G 0.468085 0.888889
76 7XL 0.465909 0.888889
77 U U U U 0.461538 0.940298
78 UMF 0.461538 0.857143
79 G8D 0.460674 0.855263
80 UTP U U U 0.456522 0.895522
81 2TU 0.452055 0.774648
82 4RA 0.451613 0.855263
83 C2G 0.450549 0.901408
84 DU 0.45 0.898551
85 CAR 0.45 0.927536
86 C 0.45 0.927536
87 C5P 0.45 0.927536
88 UMP 0.45 0.898551
89 UAG 0.448 0.864865
90 CDC 0.446809 0.777778
91 UD0 0.444444 0.844156
92 5BU 0.444444 0.914286
93 N3E 0.440476 0.733333
94 UC5 0.440476 0.9
95 UUA 0.438356 0.772727
96 DUP 0.431818 0.887324
97 2GW 0.431373 0.901408
98 M7G 0.430108 0.780488
99 CNU 0.428571 0.927536
100 CDM 0.427083 0.842105
101 H6Y 0.425532 0.851351
102 16B 0.421687 0.888889
103 S5P 0.419753 0.915493
104 8GT 0.419355 0.855263
105 CXY 0.418367 0.888889
106 UPA 0.418182 0.842105
107 CDP MG 0.413793 0.849315
108 U2G 0.410714 0.822785
109 U A A U 0.409836 0.842105
110 UML 0.408759 0.810127
111 UP6 0.407407 0.871429
112 M7M 0.40625 0.771084
113 PMP UD1 0.404762 0.794872
114 1GW 0.40367 0.864865
115 BMP 0.402439 0.970149
116 APU 0.401786 0.828947
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3BEO; Ligand: UD1; Similar sites found: 17
This union binding pocket(no: 1) in the query (biounit: 3beo.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5C79 PBU 0.03553 0.4061 1.33333
2 2Q3M MLA 0.0296 0.4104 1.86667
3 4X1Z FUC GAL NDG 0.02921 0.41676 2.40964
4 1D8C GLV 0.01652 0.41721 2.93333
5 2HBL AMP 0.01036 0.43126 3.2
6 4N14 WR7 0.03123 0.40432 3.82166
7 1S9A BEZ 0.01472 0.42023 4.66926
8 1DCP HBI 0.01587 0.43091 5.76923
9 3N8K D1X 0.02936 0.40091 6.39535
10 2VOH CIT 0.01438 0.4247 7.00637
11 3R7F CP 0.04296 0.40262 7.23684
12 3G5N PB2 0.01623 0.41899 7.46667
13 5FDZ 5X0 0.01647 0.41361 7.56302
14 2WZF BGC 0.03572 0.40469 7.73333
15 5I7Y 69G 0.02383 0.4055 8.91089
16 4G86 BNT 0.01017 0.43794 9.50704
17 1YRB GDP 0.01455 0.40525 10.3053
Pocket No.: 2; Query (leader) PDB : 3BEO; Ligand: UDP; 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: 3beo.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3BEO; 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: 3beo.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3BEO; Ligand: UDP; Similar sites found: 72
This union binding pocket(no: 4) in the query (biounit: 3beo.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2ALG DAO 0.009858 0.4041 None
2 2ALG HP6 0.009859 0.40409 None
3 3CV3 UDP 0.003113 0.41234 1.33333
4 1HSR BHO 0.005718 0.43566 1.45349
5 4WAS NAP 0.0169 0.41141 1.64835
6 3UDZ ADP 0.008687 0.403 1.86667
7 5AX9 4KT 0.006518 0.40665 1.94805
8 2WTX VDO 0.007762 0.42777 2.13333
9 2WTX UDP 0.007367 0.42777 2.13333
10 2GEK GDP 0.001601 0.42083 2.13333
11 2IYA UDP 0.003894 0.4101 2.13333
12 4MO2 FDA 0.01902 0.40992 2.17391
13 5HCY 60D 0.01686 0.41626 2.41692
14 5DMZ ADP 0.003154 0.4113 2.46575
15 1OCU PIB 0.01573 0.40901 2.46914
16 2PD4 DCN 0.02359 0.40336 2.54545
17 2PD4 NAD 0.02548 0.40173 2.54545
18 2VCH UDP 0.002499 0.44111 2.66667
19 3RSC TYD 0.001433 0.44218 2.93333
20 3IAA TYD 0.001619 0.43783 2.93333
21 3OTI TYD 0.002415 0.40415 2.93333
22 5V2J UDP 0.02009 0.40233 2.93333
23 5V2J 7WV 0.02009 0.40233 2.93333
24 1LTZ HBI 0.007149 0.42432 3.0303
25 4GKY MAN 0.01288 0.40897 3.06513
26 2JLB UDM 0.007183 0.41678 3.2
27 4RIF 3R2 0.01212 0.40762 3.2
28 3BP1 GUN 0.0178 0.41282 3.44828
29 4YZN 4K5 0.006197 0.415 3.48432
30 3PD6 PMP 0.008148 0.4122 3.73333
31 5BNW 12V 0.01582 0.40958 3.73333
32 1QM5 PLP 0.03363 0.40393 3.73333
33 3PDB PMP 0.01065 0.40257 3.73333
34 5LWV UDP 0.01772 0.40121 3.73333
35 1V0O INR 0.004729 0.40436 3.81944
36 4XSU UDP 0.002309 0.43964 4
37 4XSU GLC 0.003292 0.43251 4
38 4K7O EKZ 0.02644 0.40793 4.16667
39 5DH3 5BS 0.006385 0.4109 4.44444
40 3PE2 E1B 0.03545 0.40197 4.45104
41 4X1T UDP 0.00467 0.41101 4.53333
42 3ITJ CIT 0.00998 0.42519 4.73373
43 4RPL 3UC 0.0158 0.43426 4.8
44 1Q9I TEO 0.01554 0.42897 4.8
45 4WNK 453 0.005176 0.42769 4.8
46 4RPL FAD 0.02285 0.42421 4.8
47 3DNT ATP 0.0044 0.42349 4.8
48 4F97 VDO 0.008353 0.41518 4.8
49 4F97 GDP 0.001624 0.41474 4.8
50 2QHD DAO 0.03004 0.40874 4.91803
51 2VN9 GVD 0.004936 0.42734 5.31561
52 4YZC STU 0.002237 0.45264 5.33333
53 3Q3H UDP 0.002122 0.45085 5.33333
54 3OTH TYD 0.001683 0.43067 5.6
55 2GK6 ADP 0.01804 0.40738 5.6
56 3RI1 3RH 0.002762 0.43907 5.7508
57 5A6N U7E 0.004882 0.41426 6.00707
58 3N8K D1X 0.009929 0.40809 6.39535
59 4YNU FAD 0.03017 0.40629 6.4
60 4C3Y FAD 0.02799 0.40539 6.4
61 4C3Y ANB 0.0407 0.40132 6.4
62 4WB6 ATP 0.01236 0.40581 6.57143
63 1U3D FAD 0.01609 0.40319 6.66667
64 2YAB AMP 0.004207 0.41717 9.14127
65 2J07 HDF 0.03488 0.40621 9.33333
66 2J07 FAD 0.03488 0.40621 9.33333
67 3LQV ADE 0.01226 0.42214 13.0435
68 1EM6 NBG 0.03025 0.40458 13.3333
69 4FHT DHB 0.0159 0.40797 13.3758
70 5UKL SIX 0.006026 0.4218 14.5161
71 3OKP GDD 0.006479 0.40856 15.9898
72 4GYW UDP 0.01645 0.40764 28.5714
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