Receptor
PDB id Resolution Class Description Source Keywords
4XSU 2.48 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ANABAENA ALR3699/HEPE IN COMPLEX WITH U GLUCOSE NOSTOC SP. (STRAIN PCC 7120 / UTEX 257ORGANISM_TAXID: 103690 GT-B FOLD GLYCOSYLTRANSFERASE TRANSFERASE
Ref.: STRUCTURAL AND ENZYMATIC ANALYSES OF A GLUCOSYLTRAN ALR3699/HEPE INVOLVED IN ANABAENA HETEROCYST ENVELO POLYSACCHARIDE BIOSYNTHESIS GLYCOBIOLOGY V. 26 520 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 B:406;
A:403;
B:407;
B:403;
A:405;
A:404;
B:404;
B:405;
A:406;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
GLC A:401;
B:401;
Valid;
Valid;
none;
none;
submit data
180.156 C6 H12 O6 C([C@...
UDP A:402;
B:402;
Valid;
Valid;
none;
none;
submit data
404.161 C9 H14 N2 O12 P2 C1=CN...
GOL A:407;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4XSU 2.48 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ANABAENA ALR3699/HEPE IN COMPLEX WITH U GLUCOSE NOSTOC SP. (STRAIN PCC 7120 / UTEX 257ORGANISM_TAXID: 103690 GT-B FOLD GLYCOSYLTRANSFERASE TRANSFERASE
Ref.: STRUCTURAL AND ENZYMATIC ANALYSES OF A GLUCOSYLTRAN ALR3699/HEPE INVOLVED IN ANABAENA HETEROCYST ENVELO POLYSACCHARIDE BIOSYNTHESIS GLYCOBIOLOGY V. 26 520 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4XSR - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
2 4XSP - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
3 4XSU - GLC C6 H12 O6 C([C@@H]1[....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 4XSR - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
2 4XSP - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
3 4XSU - GLC C6 H12 O6 C([C@@H]1[....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 4XSR - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
2 4XSP - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
3 4XSU - GLC C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLC; Similar ligands found: 141
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL 1 1
2 BMA 1 1
3 GXL 1 1
4 GLA 1 1
5 ALL 1 1
6 GLC 1 1
7 BGC 1 1
8 GIV 1 1
9 MAN 1 1
10 WOO 1 1
11 32O 0.653846 0.866667
12 RIB 0.653846 0.866667
13 FUB 0.653846 0.866667
14 Z6J 0.653846 0.866667
15 AHR 0.653846 0.866667
16 BMA BMA MAN 0.545455 0.823529
17 GLA BGC 0.511628 0.848485
18 LAK 0.511628 0.848485
19 BGC GLA 0.511628 0.848485
20 GLA BMA 0.511628 0.848485
21 MAN BMA 0.511628 0.848485
22 GLA GLC 0.511628 0.848485
23 GAL GAL 0.511628 0.848485
24 MLB 0.511628 0.848485
25 BMA GLA 0.511628 0.848485
26 BMA BMA BMA BMA BMA BMA MAN 0.5 0.823529
27 YDR 0.5 0.8
28 MAN BMA BMA BMA BMA BMA 0.5 0.823529
29 GLC GLC GLC GLC BGC 0.488889 0.848485
30 GLC GLC GLC 0.488889 0.848485
31 MAN MAN MAN 0.488889 0.848485
32 GLC GLC GLC GLC GLC BGC 0.488889 0.848485
33 BGP 0.461538 0.675
34 G6P 0.461538 0.675
35 M6P 0.461538 0.675
36 A6P 0.461538 0.675
37 M6D 0.461538 0.675
38 BG6 0.461538 0.675
39 SHG 0.457143 0.875
40 GAF 0.457143 0.875
41 G2F 0.457143 0.875
42 X6X 0.457143 0.777778
43 2FG 0.457143 0.875
44 G3F 0.457143 0.875
45 PA1 0.457143 0.777778
46 1GN 0.457143 0.777778
47 GCS 0.457143 0.777778
48 2H5 0.457143 0.875
49 LB2 0.454545 0.848485
50 BGC BMA 0.454545 0.848485
51 BGC GAL 0.454545 0.848485
52 MAL 0.454545 0.848485
53 GLC GAL 0.454545 0.848485
54 M3M 0.454545 0.848485
55 GLA GAL 0.454545 0.848485
56 MAB 0.454545 0.848485
57 GLC BGC 0.454545 0.848485
58 BMA BMA 0.454545 0.848485
59 LBT 0.454545 0.848485
60 MAL MAL 0.454545 0.823529
61 CBK 0.454545 0.848485
62 GLA GLA 0.454545 0.848485
63 MAN GLC 0.454545 0.848485
64 CBI 0.454545 0.848485
65 N9S 0.454545 0.848485
66 GAL GLC 0.454545 0.848485
67 BMA GAL 0.454545 0.848485
68 B2G 0.454545 0.848485
69 BGC GLC 0.454545 0.848485
70 LAT 0.454545 0.848485
71 GAL BGC 0.454545 0.848485
72 3MG 0.444444 0.875
73 TCB 0.444444 0.8
74 GLC SGC 0.444444 0.8
75 YIO 0.441176 0.870968
76 2GS 0.432432 0.875
77 BGC BGC 0.431818 0.848485
78 2M4 0.431818 0.848485
79 MAN MAN 0.431818 0.848485
80 AHR AHR 0.428571 0.764706
81 GLF 0.428571 0.84375
82 FUB AHR 0.428571 0.764706
83 CT3 0.416667 0.848485
84 GLC BGC GLC 0.416667 0.848485
85 MLR 0.416667 0.848485
86 GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
87 GLC GLC GLC GLC GLC 0.416667 0.848485
88 GAL FUC 0.416667 0.848485
89 BMA BMA BMA 0.416667 0.848485
90 CTR 0.416667 0.848485
91 BGC GLC GLC 0.416667 0.848485
92 BGC GLC GLC GLC GLC 0.416667 0.848485
93 MAN MAN BMA BMA BMA BMA 0.416667 0.848485
94 GLC GAL GAL 0.416667 0.848485
95 B4G 0.416667 0.848485
96 CEX 0.416667 0.848485
97 MAN BMA BMA BMA BMA 0.416667 0.848485
98 BMA BMA BMA BMA BMA 0.416667 0.848485
99 GLC BGC BGC BGC BGC BGC 0.416667 0.848485
100 CTT 0.416667 0.848485
101 GLC GLC BGC 0.416667 0.848485
102 DXI 0.416667 0.848485
103 GLC GLC BGC GLC GLC GLC GLC 0.416667 0.848485
104 BGC GLC GLC GLC 0.416667 0.848485
105 BGC BGC BGC GLC 0.416667 0.848485
106 BGC BGC BGC BGC BGC BGC 0.416667 0.848485
107 BMA BMA BMA BMA BMA BMA 0.416667 0.848485
108 MTT 0.416667 0.848485
109 BMA MAN BMA 0.416667 0.848485
110 BGC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
111 CE5 0.416667 0.848485
112 GAL GAL GAL 0.416667 0.848485
113 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.416667 0.848485
114 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
115 GLA GAL GLC 0.416667 0.848485
116 CE6 0.416667 0.848485
117 GLC BGC BGC BGC BGC 0.416667 0.848485
118 GLC BGC BGC 0.416667 0.848485
119 MAN BMA BMA 0.416667 0.848485
120 MT7 0.416667 0.848485
121 GLC GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
122 CE8 0.416667 0.848485
123 CEY 0.416667 0.848485
124 BGC BGC BGC 0.408163 0.848485
125 BGC BGC BGC BGC BGC 0.408163 0.848485
126 GLC BGC BGC BGC BGC BGC BGC 0.408163 0.848485
127 SGC SGC BGC 0.408163 0.8
128 GLC BGC BGC BGC 0.408163 0.848485
129 BGC BGC BGC ASO BGC BGC ASO 0.408163 0.848485
130 BGC BGC BGC GLC BGC BGC 0.408163 0.848485
131 TRE 0.405405 0.848485
132 1LL 0.405405 0.771429
133 TDG 0.405405 0.771429
134 BM3 0.404762 0.7
135 NDG 0.404762 0.7
136 NAG 0.404762 0.7
137 HSQ 0.404762 0.7
138 A2G 0.404762 0.7
139 NGA 0.404762 0.7
140 FUB AHR AHR 0.4 0.764706
141 AHR AHR AHR 0.4 0.764706
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 : 4XSU; Ligand: UDP; 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: 4xsu.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4XSU; Ligand: UDP; Similar sites found: 64
This union binding pocket(no: 2) in the query (biounit: 4xsu.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3GON PMV 0.01546 0.42081 1.49254
2 3W54 RNB 0.01289 0.4016 1.51976
3 1NLM UD1 0.00256 0.43351 2.06186
4 1RRV TYD 0.01109 0.40459 2.06186
5 1QM5 PLP 0.000006667 0.42311 2.31959
6 1QM5 GLC GLC GLC PO4 SGC GLC 0.0001545 0.41465 2.31959
7 1M2Z BOG 0.01001 0.46187 2.72374
8 2QZS GLC 0.0000001836 0.45232 2.83505
9 2QZS ADP 0.0000001836 0.45232 2.83505
10 2QZS 250 0.0000001836 0.45232 2.83505
11 2VDV SAM 0.01103 0.41172 2.84553
12 2WTX UDP 0.0000003234 0.50577 3.35052
13 2HHP FLC 0.000787 0.49702 3.35052
14 2WTX VDO 0.000002232 0.48828 3.35052
15 2VCH UDP 0.0007593 0.42107 3.35052
16 2IYF UDP 0.01433 0.41809 3.35052
17 3TDC 0EU 0.02162 0.4108 3.35052
18 4IA6 EIC 0.014 0.42712 3.38409
19 5TME UDP 0.02036 0.40629 3.60825
20 2ACV UDP 0.008554 0.41698 3.86598
21 3BEO UDP 0.002309 0.43964 4
22 4N39 UDP 0.005067 0.42382 4.38144
23 4GYW UDP 0.004075 0.4101 4.38144
24 1TZD ADP 0.02688 0.40412 4.38144
25 4WGF HX2 0.0374 0.40351 4.39024
26 1YXM ADE 0.02779 0.4021 4.62046
27 1XV5 UDP 0.00006887 0.51029 4.63918
28 2WCU FUC 0.01852 0.42173 4.69799
29 1LNX URI 0.01943 0.41867 4.93827
30 3ITJ CIT 0.01374 0.44363 5.02959
31 2IYA UDP 0.0127 0.40882 5.15464
32 4F97 GDP 0.0005547 0.48414 5.41237
33 4F97 VDO 0.0001077 0.45789 5.41237
34 5GVR LMR 0.03783 0.42329 5.55556
35 4PQG UDP 0.000000002916 0.6843 5.6701
36 4PQG NAG 0.00002011 0.56337 5.6701
37 1LOP SIN ALA PRO ALA NIT 0.02201 0.40978 6.09756
38 3S2U UD1 0.001478 0.43263 6.30137
39 1J39 UPG 0.0002969 0.43682 6.4433
40 4JGP PYR 0.0394 0.40082 6.45161
41 2ZZV LAC 0.03748 0.40252 6.6482
42 1UCD U5P 0.02492 0.41099 6.84211
43 3HBN UDP 0.0002643 0.47821 7.0922
44 4RIF 3R2 0.0004798 0.43388 7.12401
45 4N9Z V3L 0.02076 0.40798 7.2165
46 4RW3 SHV 0.04537 0.41264 7.61589
47 5ENZ UDP 0.01264 0.402 8.31169
48 4OAS 2SW 0.01805 0.40153 9.375
49 1EM6 NBG 0.0000239 0.41498 9.53608
50 3CV3 UDP 0.00006278 0.5065 10.3093
51 3H4T UDP 0.002729 0.42127 10.567
52 1RDL MMA 0.01327 0.43428 10.6195
53 3Q3H UDP 0.01386 0.42331 11.0825
54 2IV3 UDP 0.0000001521 0.5412 12.6289
55 1F6D UDP 0.02599 0.40096 13.5638
56 2XBL M7P 0.01145 0.40735 13.6364
57 1WZ1 DNS 0.01835 0.41759 14.6341
58 3NB0 G6P 0.02086 0.40973 14.9485
59 4X1T UDP 0.0001024 0.50232 15.1961
60 1RZU ADP 0.00005827 0.53271 17.268
61 2XA2 UPG 0.000003113 0.54666 20.6186
62 2GEK GDP 0.00001619 0.55293 23.7113
63 3OKP GDD 0.00000005597 0.6625 26.9036
64 3OKA GDD 0.0000003761 0.64139 27.8215
Pocket No.: 3; Query (leader) PDB : 4XSU; Ligand: GLC; Similar sites found: 63
This union binding pocket(no: 3) in the query (biounit: 4xsu.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3GON PMV 0.01546 0.42081 1.49254
2 3W54 RNB 0.01295 0.40151 1.51976
3 1NLM UD1 0.00256 0.43351 2.06186
4 1RRV TYD 0.01109 0.40459 2.06186
5 1QM5 PLP 0.000003296 0.43138 2.31959
6 1QM5 GLC GLC GLC PO4 SGC GLC 0.00006417 0.42849 2.31959
7 1M2Z BOG 0.01001 0.46187 2.72374
8 2QZS ADP 0.0000001804 0.45099 2.83505
9 2QZS GLC 0.0000001804 0.45099 2.83505
10 2QZS 250 0.0000001804 0.45099 2.83505
11 4K90 MLA 0.04624 0.40226 3.09278
12 2WGV CIT 0.02651 0.40539 3.22581
13 2WTX UDP 0.0000003178 0.50627 3.35052
14 2HHP FLC 0.000787 0.49702 3.35052
15 2WTX VDO 0.000002606 0.4866 3.35052
16 2VCH UDP 0.0008291 0.41959 3.35052
17 2IYF UDP 0.01433 0.41809 3.35052
18 3TDC 0EU 0.02162 0.4108 3.35052
19 4IA6 EIC 0.014 0.42712 3.38409
20 5TME UDP 0.02036 0.40629 3.60825
21 2P1E LAC 0.02982 0.40636 3.85852
22 2ACV UDP 0.008554 0.41698 3.86598
23 3BEO UDP 0.003292 0.43251 4
24 4N39 UDP 0.005067 0.42382 4.38144
25 4GYW UDP 0.003919 0.41079 4.38144
26 1TZD ADP 0.02557 0.40513 4.38144
27 1YXM ADE 0.02779 0.4021 4.62046
28 1XV5 UDP 0.00006887 0.51029 4.63918
29 2WCU FUC 0.01852 0.42173 4.69799
30 3EGI ADP 0.02063 0.41421 4.85437
31 1LNX URI 0.01943 0.41867 4.93827
32 3ITJ CIT 0.01374 0.44363 5.02959
33 2IYA UDP 0.0127 0.40882 5.15464
34 4F97 GDP 0.0005547 0.48414 5.41237
35 4F97 VDO 0.00004878 0.47114 5.41237
36 5GVR LMR 0.03783 0.42329 5.55556
37 4PQG UDP 0.000000002916 0.6843 5.6701
38 4PQG NAG 0.00001053 0.57767 5.6701
39 3S2U UD1 0.001478 0.43263 6.30137
40 1J39 UPG 0.0002082 0.44292 6.4433
41 4JGP PYR 0.0394 0.40082 6.45161
42 2ZZV LAC 0.03748 0.40252 6.6482
43 1UCD U5P 0.02935 0.40664 6.84211
44 3HBN UDP 0.0003097 0.47509 7.0922
45 4RIF 3R2 0.001327 0.41648 7.12401
46 4N9Z V3L 0.02076 0.40798 7.2165
47 4RW3 SHV 0.04537 0.41264 7.61589
48 5TG5 JW8 0.02047 0.415 8.57143
49 1EM6 NBG 0.00001516 0.42157 9.53608
50 3CV3 UDP 0.00006278 0.5065 10.3093
51 3H4T UDP 0.002729 0.42127 10.567
52 1RDL MMA 0.01327 0.43428 10.6195
53 3Q3H UDP 0.01336 0.42415 11.0825
54 2IV3 UDP 0.0000006736 0.51819 12.6289
55 1F6D UDP 0.02599 0.40096 13.5638
56 2XBL M7P 0.01418 0.40303 13.6364
57 3NB0 G6P 0.003594 0.44877 14.9485
58 4X1T UDP 0.0001024 0.50232 15.1961
59 1RZU ADP 0.0001714 0.50945 17.268
60 2XA2 UPG 0.000002376 0.55166 20.6186
61 2GEK GDP 0.00001619 0.55293 23.7113
62 3OKP GDD 0.00000005597 0.6625 26.9036
63 3OKA GDD 0.0000003761 0.64139 27.8215
Pocket No.: 4; Query (leader) PDB : 4XSU; Ligand: GLC; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4xsu.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback