Receptor
PDB id Resolution Class Description Source Keywords
2GUE 2.02 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF A COMPLEX OF GRIFFITHSIN WITH N-ACETYLG GRIFFITHSIA GRIFFITHSIN LECTINS DOMAIN SWAPPING MANNOSE BINDING HIVSUGAR BINDING PROTEIN
Ref.: DOMAIN-SWAPPED STRUCTURE OF THE POTENT ANTIVIRAL PR GRIFFITHSIN AND ITS MODE OF CARBOHYDRATE BINDING. STRUCTURE V. 14 1127 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:302;
A:303;
A:304;
A:305;
A:307;
A:308;
A:310;
A:311;
A:312;
A:314;
A:315;
A:316;
A:320;
B:301;
B:306;
B:309;
B:313;
B:317;
B:318;
B:319;
B:321;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
NAG B:122;
Valid;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
SO4 A:202;
A:204;
B:201;
B:203;
B:205;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2GUE 2.02 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF A COMPLEX OF GRIFFITHSIN WITH N-ACETYLG GRIFFITHSIA GRIFFITHSIN LECTINS DOMAIN SWAPPING MANNOSE BINDING HIVSUGAR BINDING PROTEIN
Ref.: DOMAIN-SWAPPED STRUCTURE OF THE POTENT ANTIVIRAL PR GRIFFITHSIN AND ITS MODE OF CARBOHYDRATE BINDING. STRUCTURE V. 14 1127 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 2GUE - NAG C8 H15 N O6 CC(=O)N[C@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 2GUE - NAG C8 H15 N O6 CC(=O)N[C@....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 2GUE - NAG C8 H15 N O6 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAG; Similar ligands found: 109
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG 1 1
2 HSQ 1 1
3 NGA 1 1
4 A2G 1 1
5 NDG 1 1
6 BM3 1 1
7 BGN 0.638298 0.888889
8 SIZ 0.630435 0.906977
9 YX1 0.625 0.65
10 GAL NGA A2G 0.614035 0.816327
11 STZ 0.612245 0.65
12 16G 0.591837 0.735849
13 BMX 0.591837 0.735849
14 4QY 0.591837 0.735849
15 SNG 0.5625 0.866667
16 NGS 0.54902 0.661017
17 NAG GDL 0.54386 0.833333
18 CBS 0.54386 0.833333
19 CBS CBS 0.54386 0.833333
20 NAG NDG 0.54386 0.833333
21 ASG 0.538462 0.661017
22 BG8 0.537037 0.906977
23 2F8 0.530612 0.909091
24 MAG 0.530612 0.909091
25 NLC 0.517857 0.888889
26 GAL NDG 0.517857 0.888889
27 NDG GAL 0.517857 0.888889
28 NAG A2G 0.517241 0.833333
29 4V5 0.517241 0.829787
30 NAG NGA 0.517241 0.833333
31 MAN NAG 0.508772 0.888889
32 4UZ 0.508475 0.808511
33 NDG NAG NAG 0.508197 0.816327
34 CTO 0.508197 0.816327
35 NAG NAG NDG 0.508197 0.816327
36 NAG NAG NAG NDG 0.508197 0.816327
37 NAG NAG NAG NAG NAG NAG NAG NAG 0.508197 0.816327
38 NDG NAG NAG NDG 0.508197 0.816327
39 NAG NAG NAG NAG 0.508197 0.816327
40 NAG NAG NAG 0.508197 0.816327
41 NAG NAG NAG NAG NDG NAG 0.508197 0.816327
42 NAG NAG NAG NAG NAG NAG 0.508197 0.816327
43 NDG NAG NAG NDG NAG 0.508197 0.816327
44 NDG NAG NAG NAG 0.508197 0.816327
45 NAG NAG NAG NAG NDG 0.508197 0.816327
46 NAG NAG NAG NAG NAG 0.508197 0.816327
47 NBG 0.5 0.951219
48 MQG 0.5 0.698113
49 A2G GAL 0.491228 0.888889
50 GAL A2G 0.491228 0.888889
51 GAL NGA 0.491228 0.888889
52 AMU 0.490909 0.930233
53 GN1 0.490566 0.754717
54 NG1 0.490566 0.754717
55 NDG NAG 0.47541 0.816327
56 NAG GAL 0.474576 0.888889
57 NGA GAL 0.474576 0.888889
58 NAG FUC 0.474576 0.866667
59 GAL NAG 0.474576 0.888889
60 NAG GAL NAG 0.455882 0.833333
61 FUC NAG 0.45 0.888889
62 3YW 0.448276 0.930233
63 GLA GAL NAG 0.446154 0.888889
64 MAN BMA NAG 0.446154 0.888889
65 NAG GAL GAL 0.446154 0.888889
66 FUL GAL NAG 0.426471 0.869565
67 G6S NAG 0.426471 0.677966
68 DR2 0.426471 0.869565
69 FUC GAL NDG 0.426471 0.869565
70 FUC GAL NAG 0.426471 0.869565
71 NDG GAL FUC 0.426471 0.869565
72 GYU 0.42623 0.740741
73 TNR 0.42623 0.833333
74 NAG BDP 0.421875 0.851064
75 NAG MBG 0.419355 0.851064
76 NGA GAL BGC 0.41791 0.888889
77 NAG NAG 0.415385 0.784314
78 AZC 0.415094 0.795918
79 SN5 SN5 0.412698 0.705882
80 MBG A2G 0.412698 0.851064
81 A2G MBG 0.412698 0.851064
82 HS2 0.411765 0.8125
83 5AX 0.411765 0.866667
84 6ZC 0.409091 0.655738
85 LEC 0.409091 0.655738
86 GAL BGC NAG GAL 0.408451 0.888889
87 TCG 0.408451 0.689655
88 CTO TMX 0.408451 0.689655
89 NAG NAG NAG NAG NAG NAG NAG 0.407895 0.740741
90 BMA 0.404762 0.7
91 WOO 0.404762 0.7
92 ALL 0.404762 0.7
93 GLA 0.404762 0.7
94 MAN 0.404762 0.7
95 GAL 0.404762 0.7
96 GLC 0.404762 0.7
97 GXL 0.404762 0.7
98 GIV 0.404762 0.7
99 BGC 0.404762 0.7
100 NAG AMU 0.402778 0.8
101 NAG MUB 0.402778 0.8
102 A2G GAL FUC 0.4 0.869565
103 DR3 0.4 0.869565
104 NAG GAL FUC 0.4 0.869565
105 FUC GL0 A2G 0.4 0.869565
106 A2G GLA FUC 0.4 0.869565
107 FUC GAL A2G 0.4 0.869565
108 NGA GAL FUC 0.4 0.869565
109 FUC GLA A2G 0.4 0.869565
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2GUE; Ligand: NAG; Similar sites found: 152
This union binding pocket(no: 1) in the query (biounit: 2gue.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2BQP GLC 0.0000008854 0.52286 None
2 2GJ5 VD3 0.001632 0.50095 None
3 1OFS SUC 0.000002519 0.48849 None
4 1LES GLC FRU 0.000002732 0.4866 None
5 2CVQ NDP 0.003328 0.41641 1.63934
6 3GD4 FAD 0.004042 0.43855 2.45902
7 2JE7 XMM 0.00001582 0.43465 2.45902
8 3LOO B4P 0.01876 0.43145 2.45902
9 3RFV NAI 0.005636 0.40104 2.45902
10 3RG9 WRA 0.03194 0.40307 3.27869
11 3RG9 NDP 0.02897 0.40307 3.27869
12 2GZ3 NAP 0.03682 0.40056 3.27869
13 5BUK FAD 0.001963 0.47801 4.09836
14 1SOW NAD 0.01246 0.44156 4.09836
15 1YKJ PHB 0.009978 0.43594 4.09836
16 1YKJ FAD 0.009978 0.43594 4.09836
17 4EUU BX7 0.01905 0.43021 4.09836
18 3A4V NAD 0.01491 0.41421 4.09836
19 3A4V PYR 0.01491 0.41421 4.09836
20 5K8V 6RE 0.02013 0.41101 4.09836
21 3TKY SAH 0.01628 0.40427 4.09836
22 5M67 3D1 0.04766 0.40275 4.09836
23 3ZG6 APR 0.007504 0.40118 4.09836
24 5AWM ANP 0.01978 0.40021 4.09836
25 3VPH NAD 0.02037 0.40298 4.19355
26 4K5S FAD 0.003097 0.4639 4.91803
27 4K5S PM0 0.00517 0.4639 4.91803
28 4EMI NAD 0.003829 0.4608 4.91803
29 4EMI FAD 0.002134 0.4608 4.91803
30 1ZEM NAD 0.003554 0.4436 4.91803
31 4O4F ATP 0.01157 0.43163 4.91803
32 4O4F IHP 0.01217 0.43163 4.91803
33 3EYA TDP 0.01618 0.42733 4.91803
34 2C80 GTX 0.02522 0.43172 5.7377
35 4O33 TZN 0.004576 0.4281 5.7377
36 4O33 3PG 0.004576 0.4281 5.7377
37 3CGD COA 0.01254 0.42738 5.7377
38 3CGD FAD 0.01254 0.42738 5.7377
39 3CGD NAD 0.01254 0.42738 5.7377
40 4U36 TNR 0.001945 0.42718 5.7377
41 5G3U FDA 0.01216 0.41301 5.7377
42 4BX7 B4F 0.02495 0.40116 5.7377
43 2GNM MAN 0.0000001691 0.57948 6.55738
44 2GNB MAN 0.0000002393 0.56286 6.55738
45 2PHU MAN MAN 0.0000005958 0.52403 6.55738
46 2GN3 MAN 0.0000007911 0.51867 6.55738
47 2PHX MAN MAN 0.000001482 0.50947 6.55738
48 1Q8V MAN MAN MAN 0.000001457 0.50877 6.55738
49 2PHF MAN MAN 0.000001968 0.5083 6.55738
50 1Q8V MAN MAN 0.000001747 0.50725 6.55738
51 1UKG MMA 0.000001008 0.50107 6.55738
52 2PHX MAN MAN MAN MAN 0.00000251 0.49848 6.55738
53 1Q8Q MAN MMA 0.000001353 0.49814 6.55738
54 2GN3 MMA 0.000001996 0.49704 6.55738
55 2PHF MAN MAN BMA MAN 0.000002728 0.49554 6.55738
56 2PHU MAN MAN MAN BMA MAN 0.000003274 0.49401 6.55738
57 1Q8O MAN MMA 0.000001625 0.4932 6.55738
58 2GMM MAN MAN 0.0000005442 0.49218 6.55738
59 1LOF MAN BMA NAG NAG MAN NAG GAL GAL 0.00002027 0.49007 6.55738
60 1Q8P MAN MMA 0.000002604 0.48704 6.55738
61 2AUY NAG MAN MMA 0.000007204 0.48447 6.55738
62 2AR6 NAG MAN MAN MAN NAG 0.00001006 0.48406 6.55738
63 2AR6 NAG MAN 0.00001053 0.47898 6.55738
64 2YVF FAD 0.000945 0.47376 6.55738
65 1B8O IMH 0.001766 0.47279 6.55738
66 2GND MAN 0.0000006855 0.47258 6.55738
67 2GMP NAG MAN 0.000001096 0.46965 6.55738
68 1Q8S MAN MMA 0.000002553 0.45394 6.55738
69 1GV0 NAD 0.009693 0.45214 6.55738
70 2PHT MAN MAN MAN 0.000001478 0.45109 6.55738
71 3ZYR NAG NAG BMA MAN MAN NAG NAG 0.00002526 0.4507 6.55738
72 2R4J 13P 0.002312 0.44683 6.55738
73 1L3I SAH 0.02004 0.44001 6.55738
74 2PHW MAN MAN 0.000001562 0.43982 6.55738
75 2GND MAN MMA 0.000001669 0.43925 6.55738
76 2PHR MAN MAN 0.000002404 0.43525 6.55738
77 3ZYR ASN NAG NAG BMA MAN MAN NAG NAG 0.00004434 0.43303 6.55738
78 2PHR MAN MAN BMA MAN 0.000002197 0.4266 6.55738
79 1QAN SAH 0.007048 0.41937 6.55738
80 2PHT MAN MAN MAN BMA MAN 0.000002919 0.41445 6.55738
81 2PHW MAN MAN MAN BMA MAN MAN MAN 0.000003057 0.414 6.55738
82 5A1S FLC 0.001538 0.41203 6.55738
83 2D3S TNR 0.01311 0.41115 6.55738
84 5LD5 NAD 0.007649 0.4087 6.55738
85 2WPX ACO 0.02022 0.40778 6.55738
86 4USQ FAD 0.008074 0.40728 6.55738
87 1LOB MMA 0.00001969 0.40494 6.55738
88 3RDO BTN 0.01672 0.40244 6.55738
89 1BXG NAD 0.001035 0.46319 7.37705
90 1HQL GLA MBG 0.000156 0.42079 7.37705
91 1O2D NAP 0.03098 0.41245 7.37705
92 1VHD NAP 0.0182 0.41032 7.37705
93 2RGO FAD 0.0262 0.40207 7.37705
94 1RRM APR 0.02255 0.40048 7.37705
95 4RPL 3UC 0.03232 0.40036 7.37705
96 1RYI FAD 0.01346 0.46314 8.19672
97 5MDH NAD 0.001526 0.45281 8.19672
98 4M00 SUC 0.0004442 0.4296 8.19672
99 2WA2 SAM 0.003044 0.42536 8.19672
100 3UZO GLU 0.02101 0.40794 8.19672
101 4AP3 NAP 0.01025 0.44894 9.01639
102 4AP3 FAD 0.01025 0.44894 9.01639
103 4PLG NAI 0.02102 0.41828 9.01639
104 2Y6Q I7T 0.01729 0.41385 9.01639
105 2Y6Q FAD 0.01094 0.41385 9.01639
106 1KAO GDP 0.009829 0.40842 9.58084
107 3AD8 NAD 0.002875 0.45519 9.83607
108 1NVM NAD 0.001462 0.45367 9.83607
109 1T26 NAI 0.02515 0.4367 9.83607
110 1U6R ADP 0.003858 0.41274 9.83607
111 2YVJ NAI 0.0002403 0.47846 10.0917
112 1MVQ MMA 0.000008581 0.51431 10.6557
113 1D4D FAD 0.004593 0.4513 10.6557
114 1VRP ADP 0.002839 0.40811 10.6557
115 4USR FAD 0.0004278 0.53643 11.4754
116 4DSG FAD 0.02932 0.40826 11.4754
117 4DSG UDP 0.02932 0.40826 11.4754
118 3P9C SAH 0.03463 0.40261 11.4754
119 1SAY PYR 0.002433 0.49087 12.2951
120 1H9A NAP 0.01981 0.41581 12.2951
121 2AG8 NAP 0.002788 0.435 13.1148
122 1I9G SAM 0.001916 0.44327 13.9344
123 4AT0 FAD 0.01311 0.43603 13.9344
124 1LTH NAD 0.006262 0.41543 13.9344
125 4EKV BTN 0.009138 0.41778 14.7541
126 2Z3Y F2N 0.01919 0.41613 14.7541
127 1XPM HMG 0.01382 0.41602 14.7541
128 1TZJ A3B 0.004379 0.40015 14.7541
129 3JQ3 ADP 0.001674 0.41925 17.2131
130 4BV6 FAD 0.0005389 0.53821 18.8525
131 2FMD MAN MAN 0.000003516 0.48392 20.4918
132 1ELI PYC 0.00004362 0.50727 21.3115
133 1XXR MAN 0.00000006756 0.54676 23.7705
134 1VBO MAN MAN MAN 0.0000000326 0.67127 24.5902
135 1VBO MAN 0.00000005211 0.61603 24.5902
136 1JOT GAL A2G 0.0001668 0.43933 24.5902
137 2PEL LBT 0.0007001 0.41127 24.5902
138 5IN4 NAP 0.03955 0.40682 24.5902
139 5IN4 6CK 0.03924 0.40682 24.5902
140 5IN4 GDP 0.03861 0.40682 24.5902
141 2PEL LAT 0.0007092 0.40523 24.5902
142 1C3M MAN MAN 0.00000004693 0.67053 34.4262
143 1WS5 MMA 0.00005354 0.46973 37.7049
144 1WS4 AMG 0.0000808 0.45024 37.7049
145 1WS4 GYP 0.00009427 0.44999 37.7049
146 1KUJ MMA 0.0001363 0.44869 37.7049
147 1UGY GLA BGC 0.00008786 0.44446 37.7049
148 1UGY GLA GLC 0.0001457 0.43708 37.7049
149 1UGW GAL 0.0001951 0.43139 37.7049
150 1M26 GAL A2G 0.0003929 0.4182 37.7049
151 1JAC AMG 0.00059 0.40194 37.7049
152 1TOQ AMG 0.0002081 0.42719 40.1639
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