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(C1O...
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 1256 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 1068 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 922 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: 90
No: Ligand ECFP6 Tc MDL keys Tc
1 OPM MAN MAN 1 1
2 MAN MAN MAN GLC 0.575342 0.804878
3 BMA MAN MAN 0.571429 0.804878
4 AML MAN MAN MAN MAN MAN MAN MAN MAN 0.568182 0.928571
5 NAG BMA MAN MAN MAN MAN MAN 0.554217 0.795455
6 LMT 0.546667 0.97619
7 DMU 0.546667 0.97619
8 LMU 0.546667 0.97619
9 UMQ 0.546667 0.97619
10 HEX GLC 0.522388 0.904762
11 JZR 0.522388 0.904762
12 BHG 0.522388 0.904762
13 GLC HEX 0.522388 0.904762
14 GLA GAL GLC NBU 0.52 0.951219
15 KGM 0.514706 0.928571
16 B7G 0.514706 0.928571
17 4YA 0.512821 0.953488
18 FUC BHG 0.512821 0.953488
19 BHG FUC 0.512821 0.953488
20 HSJ 0.507246 0.928571
21 BOG 0.507246 0.928571
22 BNG 0.507246 0.928571
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 M13 0.492754 0.809524
29 MDM 0.492754 0.809524
30 GAL MBG 0.492754 0.809524
31 GLA MBG 0.492537 0.809524
32 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.484536 0.653846
33 BGB 0.482353 0.953488
34 AFO 0.463768 0.840909
35 MAN MAN BMA MAN 0.4625 0.804878
36 MAN MAN MAN MAN 0.4625 0.804878
37 MAN MMA MAN 0.461538 0.809524
38 GLA GAL BGC 5VQ 0.460526 0.902439
39 BGC BGC BGC GLC BGC BGC 0.452055 0.804878
40 BGC BGC BGC BGC BGC 0.452055 0.804878
41 GLC BGC BGC BGC BGC BGC BGC 0.452055 0.804878
42 BGC BGC BGC 0.452055 0.804878
43 GLC BGC BGC BGC 0.452055 0.804878
44 BGC BGC BGC ASO BGC BGC ASO 0.452055 0.804878
45 GLA GAL GAL 0.447368 0.804878
46 GLA GAL BGC 0.447368 0.804878
47 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.446602 0.666667
48 M5S 0.439024 0.804878
49 MAN BMA MAN MAN MAN 0.439024 0.804878
50 6UZ 0.433735 0.818182
51 GLA EGA 0.432432 0.853659
52 NAG MAN MMA 0.430233 0.62963
53 M5G 0.429907 0.618182
54 WZ5 0.428571 0.62963
55 MAL EDO 0.426667 0.809524
56 BGC BGC BGC BGC BGC BGC BGC BGC 0.425 0.804878
57 BGC BGC BGC BGC 0.425 0.804878
58 MAN MAN MAN MAN MAN MAN MAN MAN 0.42268 0.702128
59 M3M 0.422535 0.804878
60 MAN GLC 0.422535 0.804878
61 LB2 0.422535 0.804878
62 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.422018 0.618182
63 FK9 0.421053 0.840909
64 LAT FUC 0.414634 0.829268
65 FUC GAL GLC 0.414634 0.829268
66 GLC GAL FUC 0.414634 0.829268
67 FUC LAT 0.414634 0.829268
68 BGC GAL FUC 0.414634 0.829268
69 NAG NAG BMA MAN MAN MAN MAN 0.414414 0.631579
70 FUC GAL NAG GAL BGC 0.414141 0.641509
71 NAG MAN MAN MAN NAG GAL NAG GAL 0.413462 0.607143
72 NAG MAN GAL BMA NDG MAN NAG GAL 0.413462 0.607143
73 MAN BMA NAG NAG MAN NAG GAL GAL 0.413462 0.607143
74 NAG MAN GAL BMA NAG MAN NAG GAL 0.413462 0.607143
75 KDO MAN MAN MAN MAN MAN 0.412844 0.717391
76 GLA GAL NAG 0.411765 0.653846
77 BGC GAL NAG GAL FUC FUC 0.411765 0.62963
78 GLC GAL NAG GAL FUC FUC 0.411765 0.62963
79 MAN BMA NAG 0.411765 0.653846
80 NAG GAL GAL 0.411765 0.653846
81 10M 0.411765 0.911111
82 CM5 0.409091 0.857143
83 MAN MAN 0.408451 0.804878
84 BGC BGC 0.408451 0.804878
85 2M4 0.408451 0.804878
86 WZ3 0.406977 0.790698
87 GGD 0.40566 0.891304
88 MA4 0.404494 0.857143
89 GLA MAN RAM RAM ABE MAN GLA 0.401869 0.795455
90 BMA BMA MAN 0.4 0.785714
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: 7
This union binding pocket(no: 1) in the query (biounit: 3gxz.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5ARK UMP 0.01005 0.41826 None
2 4B2D SER 0.009839 0.41473 None
3 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 0.01967 0.40246 None
4 1WPQ 13P 0.009332 0.4149 6.93069
5 4RJK PYR 0.01062 0.42391 10.8911
6 2X1L MET 0.01897 0.4006 12.8713
7 5E5U MLT 0.007281 0.42525 15.8416
Pocket No.: 2; Query (leader) PDB : 3GXZ; Ligand: NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN; Similar sites found: 4
This union binding pocket(no: 2) in the query (biounit: 3gxz.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4B2D SER 0.004754 0.42548 None
2 5ARK UMP 0.01324 0.40558 None
3 1WPQ 13P 0.006153 0.41561 6.93069
4 4NOS H4B 0.01042 0.41538 10.8911
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