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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 1443 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 1205 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 1039 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: 142
No: Ligand ECFP6 Tc MDL keys Tc
1 WOO 1 1
2 GLC 1 1
3 BGC 1 1
4 ALL 1 1
5 BMA 1 1
6 GXL 1 1
7 GIV 1 1
8 GAL 1 1
9 MAN 1 1
10 GLA 1 1
11 Z6J 0.653846 0.866667
12 32O 0.653846 0.866667
13 RIB 0.653846 0.866667
14 FUB 0.653846 0.866667
15 AHR 0.653846 0.866667
16 MLB 0.511628 0.848485
17 GLC GLC 0.511628 0.848485
18 BGC GLC 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 BMA GLA 0.511628 0.848485
23 GLA BGC 0.511628 0.848485
24 MAN MAN 0.511628 0.848485
25 GLA GLC 0.511628 0.848485
26 BMA MAN 0.511628 0.848485
27 GAL GLC 0.511628 0.848485
28 GAL GAL 0.511628 0.848485
29 LAK 0.511628 0.848485
30 GLC BGC 0.511628 0.848485
31 YDR 0.5 0.8
32 GLC GLC GLC GLC BGC 0.488889 0.848485
33 GLC GLC GLC 0.488889 0.848485
34 MAN MAN MAN 0.488889 0.848485
35 BMA MAN MAN 0.488889 0.848485
36 GLC GLC GLC GLC GLC BGC 0.488889 0.848485
37 EMZ 0.472222 0.794118
38 BG6 0.461538 0.675
39 BGP 0.461538 0.675
40 G6P 0.461538 0.675
41 M6P 0.461538 0.675
42 M6D 0.461538 0.675
43 A6P 0.461538 0.675
44 GAF 0.457143 0.875
45 SHG 0.457143 0.875
46 2FG 0.457143 0.875
47 G2F 0.457143 0.875
48 2H5 0.457143 0.875
49 GCS 0.457143 0.777778
50 1GN 0.457143 0.777778
51 X6X 0.457143 0.777778
52 PA1 0.457143 0.777778
53 95Z 0.457143 0.777778
54 G3F 0.457143 0.875
55 NGR 0.454545 0.848485
56 MAL 0.454545 0.848485
57 MAN GLC 0.454545 0.848485
58 GAL BGC 0.454545 0.848485
59 GLA GLA 0.454545 0.848485
60 BGC BMA 0.454545 0.848485
61 M3M 0.454545 0.848485
62 GLA GAL 0.454545 0.848485
63 MAB 0.454545 0.848485
64 GLC GAL 0.454545 0.848485
65 B2G 0.454545 0.848485
66 LBT 0.454545 0.848485
67 BMA GAL 0.454545 0.848485
68 LAT 0.454545 0.848485
69 BGC GAL 0.454545 0.848485
70 CBI 0.454545 0.848485
71 CBK 0.454545 0.848485
72 N9S 0.454545 0.848485
73 LB2 0.454545 0.848485
74 3MG 0.444444 0.875
75 TCB 0.444444 0.8
76 GLC SGC 0.444444 0.8
77 YIO 0.441176 0.870968
78 2GS 0.432432 0.875
79 2M4 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 MAN BMA BMA 0.416667 0.848485
84 BMA MAN BMA 0.416667 0.848485
85 CTR 0.416667 0.848485
86 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.416667 0.848485
87 GLA GAL BGC 0.416667 0.848485
88 CE5 0.416667 0.848485
89 MLR 0.416667 0.848485
90 CE6 0.416667 0.848485
91 MT7 0.416667 0.848485
92 BMA BMA BMA 0.416667 0.848485
93 GLC BGC BGC BGC BGC 0.416667 0.848485
94 MAN MAN BMA BMA BMA BMA 0.416667 0.848485
95 BGC BGC BGC BGC BGC 0.416667 0.848485
96 BGC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
97 BGC GLC GLC 0.416667 0.848485
98 BMA BMA BMA BMA BMA 0.416667 0.848485
99 MAN BMA BMA BMA BMA 0.416667 0.848485
100 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
101 GLC BGC BGC BGC BGC BGC 0.416667 0.848485
102 MAN BMA BMA BMA BMA BMA 0.416667 0.848485
103 BGC BGC BGC BGC BGC BGC 0.416667 0.848485
104 BGC GLC GLC GLC 0.416667 0.848485
105 BGC BGC BGC GLC 0.416667 0.848485
106 CTT 0.416667 0.848485
107 GLA GAL GLC 0.416667 0.848485
108 MTT 0.416667 0.848485
109 GLC BGC BGC BGC 0.416667 0.848485
110 GLC GLC BGC 0.416667 0.848485
111 CEY 0.416667 0.848485
112 B4G 0.416667 0.848485
113 CE8 0.416667 0.848485
114 BMA BMA BMA BMA BMA BMA 0.416667 0.848485
115 GAL FUC 0.416667 0.848485
116 DXI 0.416667 0.848485
117 GLC BGC GLC 0.416667 0.848485
118 CT3 0.416667 0.848485
119 GAL GAL GAL 0.416667 0.848485
120 GLC GLC GLC GLC GLC 0.416667 0.848485
121 BGC BGC BGC BGC 0.416667 0.848485
122 BGC BGC BGC 0.416667 0.848485
123 BGC BGC GLC 0.416667 0.848485
124 CEX 0.416667 0.848485
125 GLC GAL GAL 0.416667 0.848485
126 BGC GLC GLC GLC GLC 0.416667 0.848485
127 GLC BGC BGC 0.416667 0.848485
128 GS1 GLC GS1 0.408163 0.8
129 SGC SGC BGC 0.408163 0.8
130 BGC BGC BGC GLC BGC BGC 0.408163 0.848485
131 GLC BGC BGC BGC BGC BGC BGC 0.408163 0.848485
132 1LL 0.405405 0.771429
133 TDG 0.405405 0.771429
134 TRE 0.405405 0.848485
135 NDG 0.404762 0.7
136 NGA 0.404762 0.7
137 NAG 0.404762 0.7
138 HSQ 0.404762 0.7
139 A2G 0.404762 0.7
140 BM3 0.404762 0.7
141 FUB AHR AHR 0.4 0.764706
142 AHR AHR AHR AHR AHR AHR 0.4 0.764706
Ligand no: 2; Ligand: UDP; Similar ligands found: 117
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 U 0.78125 0.984615
6 UPU 0.72973 0.940298
7 2KH 0.722222 0.970149
8 44P 0.720588 0.955882
9 UFM 0.717949 0.941176
10 GDU 0.717949 0.941176
11 URM 0.717949 0.927536
12 660 0.717949 0.927536
13 UPG 0.717949 0.941176
14 GUD 0.717949 0.941176
15 UDP UDP 0.714286 0.939394
16 UPP 0.705128 0.941176
17 UDH 0.705128 0.864865
18 U2F 0.691358 0.888889
19 UFG 0.691358 0.888889
20 UPF 0.691358 0.888889
21 UAD 0.670732 0.941176
22 UDX 0.670732 0.941176
23 3UC 0.658824 0.888889
24 USQ 0.654762 0.820513
25 UGB 0.654762 0.955224
26 UGA 0.654762 0.955224
27 G3N 0.647059 0.914286
28 UDM 0.636364 0.914286
29 URI 0.625 0.863636
30 UD1 0.622222 0.927536
31 UD2 0.622222 0.927536
32 Y6W 0.607143 0.888889
33 CDP 0.605263 0.942029
34 HP7 0.591398 0.941176
35 UD7 0.591398 0.927536
36 MJZ 0.585106 0.914286
37 IUG 0.583333 0.810127
38 F5G 0.578947 0.927536
39 12V 0.578947 0.901408
40 HWU 0.578947 0.901408
41 F5P 0.578947 0.914286
42 UD4 0.578947 0.914286
43 CJB 0.573529 0.820895
44 UDZ 0.571429 0.853333
45 DUD 0.571429 0.913043
46 UP5 0.571429 0.853333
47 U U 0.563218 0.955224
48 EPZ 0.56 0.914286
49 5GW 0.559524 0.942029
50 EPU 0.554455 0.901408
51 EEB 0.554455 0.901408
52 U3P 0.547945 0.939394
53 UA3 0.547945 0.939394
54 4TC 0.544554 0.831169
55 HF4 0.54321 0.942029
56 CTP 0.54321 0.942029
57 CSQ 0.531915 0.851351
58 CSV 0.531915 0.851351
59 DUT 0.52439 0.913043
60 4GW 0.516484 0.915493
61 UMA 0.513761 0.914286
62 U4S 0.513158 0.753425
63 U2P 0.506667 0.954545
64 U2S 0.5 0.767123
65 U3S 0.5 0.753425
66 PUP 0.48913 0.913043
67 U21 0.486957 0.810127
68 U20 0.486957 0.810127
69 U22 0.486957 0.790123
70 DKX 0.486486 0.746479
71 U1S 0.482759 0.75
72 A U 0.481132 0.805195
73 2QR 0.478632 0.822785
74 5FU 0.474359 0.914286
75 G U 0.472222 0.7875
76 8OD 0.47191 0.851351
77 C5G 0.468085 0.888889
78 7XL 0.465909 0.888889
79 U U U U 0.461538 0.940298
80 UMF 0.461538 0.857143
81 G8D 0.460674 0.855263
82 UTP U U U 0.456522 0.895522
83 2TU 0.452055 0.774648
84 4RA 0.451613 0.855263
85 C2G 0.450549 0.901408
86 DU 0.45 0.898551
87 UMP 0.45 0.898551
88 C 0.45 0.927536
89 CAR 0.45 0.927536
90 C5P 0.45 0.927536
91 UAG 0.448 0.864865
92 CDC 0.446809 0.777778
93 5BU 0.444444 0.914286
94 UD0 0.444444 0.844156
95 N3E 0.440476 0.733333
96 UC5 0.440476 0.9
97 UUA 0.438356 0.772727
98 DUP 0.431818 0.887324
99 2GW 0.431373 0.901408
100 M7G 0.430108 0.780488
101 CNU 0.428571 0.927536
102 CDM 0.427083 0.842105
103 H6Y 0.425532 0.851351
104 16B 0.421687 0.888889
105 S5P 0.419753 0.915493
106 8GT 0.419355 0.855263
107 CXY 0.418367 0.888889
108 UPA 0.418182 0.842105
109 U2G 0.410714 0.822785
110 U A A U 0.409836 0.842105
111 UML 0.408759 0.810127
112 UP6 0.407407 0.871429
113 M7M 0.40625 0.771084
114 1GW 0.40367 0.864865
115 BMP 0.402439 0.970149
116 APU 0.401786 0.828947
117 PMP UD1 0.401575 0.7875
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4XSU; Ligand: UDP; Similar sites found with APoc: 92
This union binding pocket(no: 1) in the query (biounit: 4xsu.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 1RGE 2GP None
2 5OLK DTP 1.28866
3 3W54 RNB 1.51976
4 3IVM ZPR 1.80412
5 1NLM UD1 2.06186
6 3GD4 NAD 2.06186
7 4DE3 DN8 2.28137
8 5V2J UDP 2.31959
9 5V2J 7WV 2.31959
10 1QM5 GLC GLC GLC PO4 SGC GLC 2.31959
11 1QM5 PLP 2.31959
12 1VGV UD1 2.60417
13 2QZS ADP 2.83505
14 2QZS GLC 2.83505
15 2QZS 250 2.83505
16 6BMS POV 2.93255
17 4LHD GLY 3.09278
18 3ZO7 K6H 3.19149
19 2HHP FLC 3.35052
20 2WTX UDP 3.35052
21 2WTX VDO 3.35052
22 3TDC 0EU 3.35052
23 2FAH MLA 3.35052
24 2VCH UDP 3.35052
25 4IA6 EIC 3.38409
26 1T3D CYS 3.80623
27 2VAR KDG 3.83387
28 2VAR KDF 3.83387
29 3RHZ UDP 3.83481
30 6GNF GLC 3.86598
31 6GNF ADP 3.86598
32 6GNF QPS 3.86598
33 2ACV UDP 3.86598
34 3BEO UDP 4
35 3ZUY TCH 4.02477
36 3C3D FO1 4.18006
37 6BOX SAH 4.29043
38 1W55 GPP 4.31267
39 5BNW 12V 4.38144
40 4GYW UDP 4.38144
41 1TZD ADP 4.38144
42 5IM3 DTP 4.38144
43 4WGF HX2 4.39024
44 1YXM ADE 4.62046
45 1XV5 UDP 4.63918
46 2WCU FUC 4.69799
47 4A34 FUL 4.7619
48 1LNX URI 4.93827
49 3ITJ CIT 5.02959
50 4F97 GDP 5.41237
51 4F97 VDO 5.41237
52 5LX9 OLB 5.53746
53 5GVR LMR 5.55556
54 4PQG UDP 5.6701
55 4PQG NAG 5.6701
56 3S2U UD1 6.30137
57 1J39 UPG 6.4433
58 4JGP PYR 6.45161
59 1Q19 SSC 6.70103
60 1UCD U5P 6.84211
61 4JX1 CAM 7.07965
62 3HBN UDP 7.0922
63 4RIF 3R2 7.12401
64 1JG9 GLC 7.47423
65 3TL1 JRO 7.54717
66 4RW3 SHV 7.61589
67 1DCP HBI 7.69231
68 4OGQ 7PH 7.82123
69 2WCV FUC 7.85714
70 5ENZ UDP 8.31169
71 3K0T BGC 8.39161
72 1EM6 NBG 9.53608
73 4NES UDP 9.89305
74 3CV3 UDP 10.3093
75 3H4T UDP 10.567
76 3Q3H UDP 11.0825
77 2HJ9 AI2 11.3122
78 1NBU PH2 12.605
79 2IV3 UDP 12.6289
80 2QQC AG2 13.2075
81 1F6D UDP 13.5638
82 1WZ1 DNS 14.6341
83 3NIP 16D 14.7239
84 3NB0 G6P 14.9485
85 4X1T UDP 15.1961
86 5FII PHE 16.6667
87 1RZU ADP 17.268
88 4XCP PLM 18.8235
89 2XA2 UPG 20.6186
90 2GEK GDP 23.7113
91 3OKP GDD 26.9036
92 3OKA GDD 27.8215
Pocket No.: 2; Query (leader) PDB : 4XSU; Ligand: UDP; Similar sites found with APoc: 26
This union binding pocket(no: 2) in the query (biounit: 4xsu.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 3GON PMV 1.49254
2 3CQD ATP 1.61812
3 4P8K FAD 1.80412
4 4P8K 38C 1.80412
5 2HJR CIT 1.82927
6 1RRV TYD 2.06186
7 4A59 AMP 2.06186
8 1M2Z BOG 2.72374
9 2VDV SAM 2.84553
10 2IYF UDP 3.35052
11 1RZM PEP 3.5503
12 4G2R H1L 3.60825
13 6MA3 JAJ 4.38144
14 1SQL GUN 4.79452
15 3EGI ADP 4.85437
16 2IYA UDP 5.15464
17 1MID LAP 5.49451
18 3HQ9 OXL 5.7971
19 1LOP SIN ALA PRO ALA NIT 6.09756
20 3B4Y FLC 6.17978
21 5W7B MYR 6.18557
22 2ZZV LAC 6.6482
23 5FPE 3TR 7.23514
24 4OAS 2SW 9.375
25 1RDL MMA 10.6195
26 2VQ5 HBA 10.9453
Pocket No.: 3; Query (leader) PDB : 4XSU; Ligand: GLC; Similar sites found with APoc: 98
This union binding pocket(no: 3) in the query (biounit: 4xsu.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 5OLK DTP 1.28866
2 3GON PMV 1.49254
3 3W54 RNB 1.51976
4 3IVM ZPR 1.80412
5 2HJR CIT 1.82927
6 6G7N DAL 1.88679
7 1NLM UD1 2.06186
8 1RRV TYD 2.06186
9 1QM5 PLP 2.31959
10 1QM5 GLC GLC GLC PO4 SGC GLC 2.31959
11 5V2J UDP 2.31959
12 5V2J 7WV 2.31959
13 1M2Z BOG 2.72374
14 2QZS ADP 2.83505
15 2QZS 250 2.83505
16 2QZS GLC 2.83505
17 6BMS POV 2.93255
18 4LHD GLY 3.09278
19 4K90 MLA 3.09278
20 3ZO7 K6H 3.19149
21 2WGV CIT 3.22581
22 2WTX UDP 3.35052
23 2HHP FLC 3.35052
24 2WTX VDO 3.35052
25 2VCH UDP 3.35052
26 2IYF UDP 3.35052
27 3TDC 0EU 3.35052
28 4IA6 EIC 3.38409
29 1RZM PEP 3.5503
30 4G2R H1L 3.60825
31 1T3D CYS 3.80623
32 2VAR KDF 3.83387
33 3RHZ UDP 3.83481
34 2P1E LAC 3.85852
35 6GNF GLC 3.86598
36 6GNF ADP 3.86598
37 6GNF QPS 3.86598
38 2ACV UDP 3.86598
39 3BEO UDP 4
40 3ZUY TCH 4.02477
41 6BOX SAH 4.29043
42 1W55 GPP 4.31267
43 5IM3 DTP 4.38144
44 5BNW 12V 4.38144
45 4XDY HIO 4.38144
46 4GYW UDP 4.38144
47 1TZD ADP 4.38144
48 6MA3 JAJ 4.38144
49 4WGF HX2 4.39024
50 1YXM ADE 4.62046
51 1XV5 UDP 4.63918
52 2WCU FUC 4.69799
53 1M2T ADE 4.72441
54 4A34 FUL 4.7619
55 3EGI ADP 4.85437
56 1LNX URI 4.93827
57 3ITJ CIT 5.02959
58 2IYA UDP 5.15464
59 4F97 GDP 5.41237
60 4F97 VDO 5.41237
61 5LX9 OLB 5.53746
62 5GVR LMR 5.55556
63 4PQG UDP 5.6701
64 4PQG NAG 5.6701
65 3HQ9 OXL 5.7971
66 3B4Y FLC 6.17978
67 5W7B MYR 6.18557
68 3S2U UD1 6.30137
69 1J39 UPG 6.4433
70 4JGP PYR 6.45161
71 2ZZV LAC 6.6482
72 1UCD U5P 6.84211
73 3HBN UDP 7.0922
74 4RIF 3R2 7.12401
75 4RW3 SHV 7.61589
76 2WCV FUC 7.85714
77 5ENZ UDP 8.31169
78 5TG5 JW8 8.57143
79 2R68 SUP 9.02062
80 1EM6 NBG 9.53608
81 4NES UDP 9.89305
82 3CV3 UDP 10.3093
83 3H4T UDP 10.567
84 1RDL MMA 10.6195
85 3Q3H UDP 11.0825
86 1NBU PH2 12.605
87 2IV3 UDP 12.6289
88 5ZI9 FLC 13.4615
89 1F6D UDP 13.5638
90 3NIP 16D 14.7239
91 3NB0 G6P 14.9485
92 4X1T UDP 15.1961
93 1RZU ADP 17.268
94 4XCP PLM 18.8235
95 2XA2 UPG 20.6186
96 2GEK GDP 23.7113
97 3OKP GDD 26.9036
98 3OKA GDD 27.8215
Pocket No.: 4; Query (leader) PDB : 4XSU; Ligand: GLC; Similar sites found with APoc: 14
This union binding pocket(no: 4) in the query (biounit: 4xsu.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 4DE3 DN8 2.28137
2 1VGV UD1 2.60417
3 6G33 5ID 2.65487
4 2VAR KDG 3.83387
5 3C3D FO1 4.18006
6 2BQP GLC 7.26496
7 1JG9 GLC 7.47423
8 3TL1 JRO 7.54717
9 1DCP HBI 7.69231
10 4OGQ 7PH 7.82123
11 3K0T BGC 8.39161
12 2HJ9 AI2 11.3122
13 1OFS SUC 12.5
14 2QQC AG2 13.2075
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