Receptor
PDB id Resolution Class Description Source Keywords
3GXZ 2.5 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CYANOVIRIN-N COMPLEXED TO OLIGOMANNOSE- NOSTOC ELLIPSOSPORUM CYANOVIRIN-N HIV-INACTIVATING DOMAIN-SWAPPING GP120 MAN-OLIGOSACCHARIDE ANTIVIRAL PROTEIN DISULFIDE BOND PROTEINSYNTHESIS INHIBITOR
Ref.: STRUCTURES OF THE COMPLEXES OF A POTENT ANTI-HIV PR CYANOVIRIN-N AND HIGH MANNOSE OLIGOSACCHARIDES J.BIOL.CHEM. V. 277 34336 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BMA MAN MAN MAN D:1;
Valid;
none;
submit data
502.466 n/a O(CC1...
MG A:102;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN C:1;
Valid;
none;
Kd = 13 nM
1721.53 n/a O=C(N...
NHE A:301;
Invalid;
none;
submit data
207.29 C8 H17 N O3 S C1CCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3GXZ 2.5 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CYANOVIRIN-N COMPLEXED TO OLIGOMANNOSE- NOSTOC ELLIPSOSPORUM CYANOVIRIN-N HIV-INACTIVATING DOMAIN-SWAPPING GP120 MAN-OLIGOSACCHARIDE ANTIVIRAL PROTEIN DISULFIDE BOND PROTEINSYNTHESIS INHIBITOR
Ref.: STRUCTURES OF THE COMPLEXES OF A POTENT ANTI-HIV PR CYANOVIRIN-N AND HIGH MANNOSE OLIGOSACCHARIDES J.BIOL.CHEM. V. 277 34336 2002
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 3GXY - OPM MAN MAN n/a n/a
2 3GXZ Kd = 13 nM NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN n/a n/a
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 3GXY - OPM MAN MAN n/a n/a
2 3GXZ Kd = 13 nM NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN n/a n/a
3 2PYS - MAN MAN n/a n/a
4 2RDK - MAN MAN n/a n/a
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 3GXY - OPM MAN MAN n/a n/a
2 3GXZ Kd = 13 nM NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN n/a n/a
3 2PYS - MAN MAN n/a n/a
4 2RDK - MAN MAN n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BMA MAN MAN MAN; Similar ligands found: 71
No: Ligand ECFP6 Tc MDL keys Tc
1 BMA MAN MAN MAN 1 1
2 MMA MAN MAN 0.809524 0.972222
3 NAG BMA MAN MAN MAN MAN MAN 0.6125 0.947368
4 MMA MAN 0.584615 0.972222
5 YZ0 MAN MAN NAG MAN 0.573034 0.765957
6 MBG GAL 0.560606 0.972222
7 BMA MAN MAN 0.555556 0.916667
8 H1M MAN MAN 0.538462 0.897436
9 BMA MAN MAN MAN MAN 0.536585 0.868421
10 BGC BGC BGC BGC 0.518987 0.916667
11 GAL FUC GAL 0.486842 0.944444
12 1GN ACY GAL 1GN BGC ACY GAL BGC 0.483871 0.714286
13 YZ0 MAN Z4Y NAG MAN 0.480769 0.72
14 BMA NGT MAN MAN 0.478261 0.653846
15 MAN BMA MAN MAN MAN MAN MAN 0.472527 0.972222
16 MAN MAN MAN 0.46988 0.891892
17 NAG NAG MAN MAN MAN 0.46875 0.714286
18 BGC GLC GLC GLC GLC 0.464789 0.916667
19 BGC GLC GLC GLC GLC GLC 0.464789 0.916667
20 GLC GLC GLC 0.4625 0.868421
21 GLC BGC FUC GAL 0.461538 0.944444
22 BGC FUC GAL 0.461538 0.944444
23 BGC GLC GLC 0.461538 0.916667
24 MAN MAN BMA 0.461538 0.868421
25 Z4R MAN MAN 0.45977 0.875
26 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.454545 0.723404
27 NAG BMA MAN MAN MAN MAN 0.452632 0.723404
28 NAG NAG FUL BMA MAN MAN NAG GAL 0.442478 0.648148
29 C4W NAG FUC BMA MAN 0.442308 0.660377
30 HSH GLA FUC 0.44186 0.795455
31 NDG GLA GLC NAG GLC RAM 0.439252 0.7
32 BGC GLC GLC GLC 0.439024 0.916667
33 GLC GLC GLC GLC GLC 0.439024 0.916667
34 AXR BXY BXY BXX 0.438202 0.780488
35 MAN AML MAN MAN MAN MAN MAN MAN MAN 0.4375 0.809524
36 MAN MAN MAN MAN MAN MAN MAN 0.433333 0.916667
37 NDG BMA MAN MAN NAG MAN MAN 0.429907 0.714286
38 AHR AHR AHR AHR AHR 0.428571 0.789474
39 AHR AHR AHR AHR 0.428571 0.789474
40 AHR AHR AHR AHR AHR AHR 0.428571 0.789474
41 C4W NAG FUC BMA MAN MAN NAG 0.42735 0.660377
42 AHR AHR 0.426471 0.789474
43 BGC GAL FUC GLA 0.425287 0.944444
44 4YA 0.421687 0.795455
45 NAG FUC GAL 0.418605 0.744681
46 MAG GAL FUC FUC 0.41573 0.75
47 MAG FUC GAL FUC 0.41573 0.75
48 GLC GAL BGC FUC 0.414634 0.944444
49 BGC GAL FUC 0.414634 0.944444
50 GAL FUC 0.413333 0.891892
51 KDO MAN MAN MAN MAN MAN 0.412844 0.804878
52 BHE 0.411765 0.795455
53 NDG GLA NAG GLC RAM 0.411215 0.7
54 NDG NAG GLA NAG GLC RAM 0.411215 0.7
55 MGL GAL 0.410959 0.972222
56 C4W NAG FUC BMA 0.41 0.660377
57 GAL NAG FUC GAL 0.408602 0.744681
58 MBG GLA 0.408451 0.972222
59 NAG BMA MAN MAN MAN MAN MAN MAN MAN MAN 0.407767 0.723404
60 MBG NAG 0.407407 0.765957
61 MBG 0.40625 0.888889
62 MMA 0.40625 0.888889
63 GYP 0.40625 0.888889
64 AMG 0.40625 0.888889
65 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.405941 0.72
66 MGC GAL 0.405063 0.765957
67 OPM MAN MAN 0.402299 0.790698
68 NAG NAG BMA MAN MAN MAN MAN 0.401786 0.660377
69 GAL FUC NGA 0.4 0.714286
70 AXR BXY BXY BXY BXX BXX 0.4 0.780488
71 BMA BMA BMA BMA GLA 0.4 0.916667
Ligand no: 2; Ligand: NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN; Similar ligands found: 93
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 1 1
2 NAG BMA MAN MAN NAG GAL NAG GAL 0.894737 0.979592
3 NAG BMA MAN MAN MAN MAN MAN MAN MAN MAN 0.893617 0.9375
4 NAG NAG BMA MAN MAN NAG GAL NAG 0.86 0.979592
5 NDG BMA MAN MAN NAG GAL NAG 0.85 0.979592
6 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.824742 0.9375
7 NDG BMA MAN MAN NAG MAN MAN 0.805825 1
8 NAG NAG MAN MAN MAN 0.793814 1
9 NAG NAG BMA MAN MAN MAN MAN 0.696429 0.923077
10 NAG BMA MAN MAN MAN MAN 0.676471 0.9375
11 NAG NAG BMA MAN NAG 0.676471 0.979592
12 BMA MAN MAN NAG GAL NAG 0.672897 1
13 NAG NAG FUL BMA MAN MAN NAG GAL 0.661017 0.90566
14 NAG GAL NAG GAL 0.659794 1
15 NAG GAL NAG GAL NAG GAL 0.659794 0.979592
16 BGC GAL NAG NAG GAL GAL 0.641509 1
17 C4W NAG FUC BMA MAN MAN NAG GAL NAG 0.637097 0.827586
18 NAG NAG BMA MAN MAN NAG NAG 0.634783 0.90566
19 C4W NAG FUC BMA MAN MAN NAG 0.626016 0.923077
20 C4W NAG FUC BMA MAN MAN NAG NAG 0.609756 0.923077
21 NAG GAL GAL 0.59375 0.9375
22 NAG ASN NAG BMA MAN MAN NAG NAG 0.580645 0.872727
23 ALA ASN LYS NAG NAG BMA MAN MAN NAG NAG 0.580645 0.888889
24 MAN BMA MAN MAN MAN MAN MAN 0.575472 0.693878
25 MAN AML MAN MAN MAN MAN MAN MAN MAN 0.568807 0.62963
26 C4W NAG FUC BMA MAN NAG GAL 0.552846 0.827586
27 MAN MAN MAN NAG NAG 0.551402 1
28 NAG GAL NAG 0.54902 1
29 GAL NAG GAL NAG GAL 0.548077 1
30 YZ0 MAN MAN NAG MAN 0.544643 0.938776
31 NAG GAL BGC GAL 0.543689 0.9375
32 MAN MAN MAN MAN MAN MAN MAN 0.542857 0.6875
33 C4W NAG FUC BMA MAN 0.537815 0.923077
34 MAN NAG GAL 0.534653 0.9375
35 NAG GAL 0.531915 0.9375
36 NAG BMA MAN MAN MAN MAN MAN 0.528302 0.686275
37 C4W NAG FUC BMA MAN NAG 0.528 0.923077
38 NAG NAG NAG NAG NAG NAG NAG NAG 0.525253 0.979592
39 NAG NAG NAG NAG NAG 0.525253 0.979592
40 NDG NAG NAG NAG NAG 0.525253 0.979592
41 NAG NAG NAG NAG NAG NAG 0.525253 0.979592
42 NAG NAG BMA MAN 0.522523 0.923077
43 GAL NAG GAL 0.514563 0.9375
44 NAG GAL FUC A2G 0.514563 0.958333
45 BGC FUC GAL NAG GAL 0.5 0.958333
46 NAG NAG NAG TMX 0.5 0.827586
47 C4W NAG FUC BMA 0.487179 0.923077
48 1GN ACY GAL 1GN BGC ACY GAL BGC 0.486957 1
49 GDL NAG 0.484848 1
50 NAG GAL NAG GAL SIA 0.481481 0.90566
51 C4W NAG FUC BMA MAN MAN NAG GAL SIA NAG 0.48125 0.786885
52 BGC GAL NAG GAL FUC 0.478632 0.958333
53 BGC GAL NAG GAL FUC FUC 0.475 0.938776
54 NAG GAL FUC GLA 0.473214 0.958333
55 YZ0 MAN Z4Y NAG MAN 0.472441 0.884615
56 NAG G6S 0.471698 0.71875
57 BGC GAL GLA NGA 0.468468 0.9375
58 NAG NAG BMA 0.46789 0.923077
59 BGC GAL NAG 0.462963 0.9375
60 BMA Z4Y NAG 0.460177 0.918367
61 BGC GAL NAG GAL 0.454545 0.9375
62 BGC GAL GLA NGA GAL 0.451327 0.9375
63 KDO MAN MAN MAN MAN MAN 0.449612 0.653846
64 MMA MAN NAG MAN NAG NAG 0.448276 0.96
65 MAN MAN MAN GLC 0.436893 0.6875
66 BMA MAN MAN MAN MAN 0.432432 0.693878
67 BMA NGT MAN MAN 0.432203 0.661017
68 MMA MAN NAG 0.431193 0.938776
69 A2G GAL NAG 0.428571 1
70 NDG GLA GLC NAG GLC RAM 0.427481 0.979592
71 BMA MAN NAG 0.427273 0.9375
72 NDG GLA NAG GLC RAM 0.426357 0.979592
73 NDG NAG GLA NAG GLC RAM 0.426357 0.979592
74 BGC GAL NGA 0.425926 0.9375
75 BGC GAL NAG GAL SIA 0.425532 0.90566
76 GLC GAL NAG GAL FUC GLA 0.424 0.958333
77 BGC GAL NGA GAL 0.423423 0.9375
78 OPM MAN MAN 0.422018 0.618182
79 GLC GAL NAG GAL FUC A2G 0.418605 0.979592
80 C4W NAG FUC BMA MAN NAG GAL SIA 0.417722 0.786885
81 BGC BGC BGC BGC 0.416667 0.6875
82 MMA MAN MAN 0.413462 0.693878
83 NAG NAG BMA BMA 0.410256 0.888889
84 NAG GCU NAG GCD 0.407692 0.888889
85 NDG FUC GAL FUC 0.40708 0.938776
86 NAG GAL FUC FUC 0.40708 0.938776
87 GAL 1GN BGC ACY GAL 1GN BGC ACY GAL 6PZ 0.402685 0.872727
88 BGC GAL GLA 0.401961 0.6875
89 NAG GAL FUC 0.401786 0.958333
90 MAN MAN MAN MAN MAN MAN MAN MAN 0.401639 0.611111
91 BGC GLC GLC 0.4 0.6875
92 BGC BGC BGC BGC BGC BGC BGC BGC 0.4 0.6875
93 GAL NAG GAL FUC FUC 0.4 0.938776
Similar Ligands (3D)
Ligand no: 1; Ligand: BMA MAN MAN MAN; Similar ligands found: 1
No: Ligand Similarity coefficient
1 MAN MAN MAN MAN 0.9508
Ligand no: 2; Ligand: NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3GXZ; Ligand: BMA MAN MAN MAN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3gxz.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3GXZ; Ligand: NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3gxz.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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