Receptor
PDB id Resolution Class Description Source Keywords
3GXY 2.4 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CYANOVIRIN-N COMPLEXED TO A SYNTHETIC HEXAMANNOSIDE NOSTOC ELLIPSOSPORUM CYANOVIRIN-NHIV-INACTIVATING DOMAIN-SWAPPING GP120 MAN-9OLIGOSACCHARIDE 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
MG A:102;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
NHE A:301;
Invalid;
none;
submit data
207.29 C8 H17 N O3 S C1CCC...
OPM MAN MAN A:503;
B:603;
Valid;
Valid;
none;
none;
submit data
574.573 n/a O(CCC...
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-NHIV-INACTIVATING DOMAIN-SWAPPING GP120 MAN-9OLIGOSACCHARIDE 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 1443 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 1205 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 1039 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
Ligand no: 1; Ligand: OPM MAN MAN; Similar ligands found: 85
No: Ligand ECFP6 Tc MDL keys Tc
1 OPM MAN MAN 1 1
2 MAN MAN MAN GLC 0.575342 0.804878
3 AML MAN MAN MAN MAN MAN MAN MAN MAN 0.568182 0.928571
4 BMA MAN MAN MAN 0.56338 0.804878
5 NAG BMA MAN MAN MAN MAN MAN 0.554217 0.795455
6 LMU 0.546667 0.97619
7 UMQ 0.546667 0.97619
8 LMT 0.546667 0.97619
9 DMU 0.546667 0.97619
10 GLC HEX 0.522388 0.904762
11 JZR 0.522388 0.904762
12 BHG 0.522388 0.904762
13 GLA GAL GLC NBU 0.52 0.951219
14 KGM 0.514706 0.928571
15 B7G 0.514706 0.928571
16 BHG FUC 0.512821 0.953488
17 FUC BHG 0.512821 0.953488
18 4YA 0.512821 0.953488
19 BNG 0.507246 0.928571
20 HSJ 0.507246 0.928571
21 BOG 0.507246 0.928571
22 BMA BMA MAN 0.507042 0.804878
23 MAN MAN BMA 0.507042 0.804878
24 MAN MAN MAN BMA MAN MAN MAN 0.505618 0.809524
25 BHE 0.5 0.953488
26 DEG 0.5 0.878049
27 MAN MAN MAN BMA MAN 0.493976 0.804878
28 BMA MAN MAN MAN MAN 0.493827 0.804878
29 MDM 0.492754 0.809524
30 GAL MBG 0.492754 0.809524
31 M13 0.492754 0.809524
32 GLA MBG 0.492537 0.809524
33 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.484536 0.653846
34 BGB 0.482353 0.953488
35 MAN MAN MAN MAN MAN MAN MAN 0.465909 0.804878
36 AFO 0.463768 0.840909
37 MAN MAN BMA MAN 0.4625 0.804878
38 MAN MAN MAN MAN 0.4625 0.804878
39 MAN MMA MAN 0.461538 0.809524
40 GLA GAL BGC 5VQ 0.460526 0.902439
41 GLC BGC BGC BGC BGC BGC BGC 0.452055 0.804878
42 BGC BGC BGC GLC BGC BGC 0.452055 0.804878
43 GLA GAL GAL 0.447368 0.804878
44 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.446602 0.666667
45 BQZ 0.439394 0.731707
46 M5S 0.439024 0.804878
47 MAN BMA MAN MAN MAN 0.439024 0.804878
48 6UZ 0.433735 0.818182
49 GLA EGA 0.432432 0.853659
50 NAG MAN MMA 0.430233 0.62963
51 M5G 0.429907 0.618182
52 WZ5 0.428571 0.62963
53 MAL EDO 0.426667 0.809524
54 BGC BGC BGC BGC BGC BGC BGC BGC 0.425 0.804878
55 MAN MAN MAN MAN MAN MAN MAN MAN 0.42268 0.702128
56 LB2 0.422535 0.804878
57 M3M 0.422535 0.804878
58 MAN GLC 0.422535 0.804878
59 NGR 0.422535 0.804878
60 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.422018 0.618182
61 FK9 0.421053 0.840909
62 GLC GAL FUC 0.414634 0.829268
63 8B7 0.414634 0.829268
64 FUC GAL GLC 0.414634 0.829268
65 LAT FUC 0.414634 0.829268
66 BGC GAL FUC 0.414634 0.829268
67 NAG NAG BMA MAN MAN MAN MAN 0.414414 0.631579
68 FUC GAL NAG GAL BGC 0.414141 0.641509
69 GAL GLC NAG GAL FUC 0.414141 0.641509
70 GLC NAG GAL GAL FUC 0.414141 0.641509
71 MAN BMA NAG NAG MAN NAG GAL GAL 0.413462 0.607143
72 NAG MAN MAN MAN NAG GAL NAG GAL 0.413462 0.607143
73 KDO MAN MAN MAN MAN MAN 0.412844 0.717391
74 BGC GAL NAG GAL FUC FUC 0.411765 0.62963
75 GLC GAL NAG GAL FUC FUC 0.411765 0.62963
76 MAN BMA NAG 0.411765 0.653846
77 GLA GAL NAG 0.411765 0.653846
78 10M 0.411765 0.911111
79 CM5 0.409091 0.857143
80 2M4 0.408451 0.804878
81 WZ3 0.406977 0.790698
82 GGD 0.40566 0.891304
83 MA4 0.404494 0.857143
84 GLA MAN RAM RAM ABE MAN GLA 0.401869 0.795455
85 MAN BMA MAN 0.4 0.804878
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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