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Receptor
PDB id Resolution Class Description Source Keywords
3LL2 0.97 Å NON-ENZYME: OTHER MONOMERIC GRIFFITHSIN IN COMPLEX WITH A HIGH-MANNOSE BRANCHE CARBOHYDRATE GRIFFITHSIA LECTIN SUGAR-BINDING ANTI-HIV HIGH MANNOSE MAN9 GP120 JACALIN-RELATED MANNOSE-BINDING SUGAR BINDING PROTEIN
Ref.: MONOMERIZATION OF VIRAL ENTRY INHIBITOR GRIFFITHSIN ELUCIDATES THE RELATIONSHIP BETWEEN MULTIVALENT BIN CARBOHYDRATES AND ANTI-HIV ACTIVITY. STRUCTURE V. 18 1104 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:130;
A:131;
A:132;
A:133;
A:134;
A:135;
A:137;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
MAN MAN MAN MAN MAN MAN MAN MAN A:122;
Valid;
none;
Kd = 0.51 uM
1314.14 n/a O(CC1...
PEG A:136;
Invalid;
none;
submit data
106.12 C4 H10 O3 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3LL2 0.97 Å NON-ENZYME: OTHER MONOMERIC GRIFFITHSIN IN COMPLEX WITH A HIGH-MANNOSE BRANCHE CARBOHYDRATE GRIFFITHSIA LECTIN SUGAR-BINDING ANTI-HIV HIGH MANNOSE MAN9 GP120 JACALIN-RELATED MANNOSE-BINDING SUGAR BINDING PROTEIN
Ref.: MONOMERIZATION OF VIRAL ENTRY INHIBITOR GRIFFITHSIN ELUCIDATES THE RELATIONSHIP BETWEEN MULTIVALENT BIN CARBOHYDRATES AND ANTI-HIV ACTIVITY. STRUCTURE V. 18 1104 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 3LL2 Kd = 0.51 uM MAN MAN MAN MAN MAN MAN MAN MAN n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 3LL2 Kd = 0.51 uM MAN MAN MAN MAN MAN MAN MAN MAN n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 3LL2 Kd = 0.51 uM MAN MAN MAN MAN MAN MAN MAN MAN n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MAN MAN MAN MAN MAN MAN MAN MAN; Similar ligands found: 31
No: Ligand ECFP6 Tc MDL keys Tc
1 MAN MAN MAN MAN MAN MAN MAN MAN 1 1
2 BMA MAN MAN MAN MAN 0.630952 0.846154
3 MAN MAN MAN MAN MAN MAN MAN 0.593407 0.846154
4 BMA MAN MAN MAN 0.5875 0.846154
5 MAN BMA MAN 0.52381 0.846154
6 MAN BMA MAN MAN MAN 0.488889 0.846154
7 M5S 0.488889 0.846154
8 NAG MAN BMA MAN NAG GAL 0.486239 0.611111
9 MAN MAN MAN BMA MAN 0.473684 0.846154
10 MAN MAN MAN GLC 0.47191 0.846154
11 NAG BMA MAN MAN MAN MAN MAN 0.464646 0.75
12 LB2 0.4625 0.846154
13 M3M 0.4625 0.846154
14 MAN GLC 0.4625 0.846154
15 NGR 0.4625 0.846154
16 NAG MAN MAN MAN NAG 0.460784 0.611111
17 GAL GAL SO4 0.460674 0.648148
18 MAN MAN MAN BMA MAN MAN MAN 0.456311 0.804878
19 GLC BGC BGC BGC BGC BGC BGC 0.452381 0.846154
20 BGC BGC BGC GLC BGC BGC 0.452381 0.846154
21 MAN MAN BMA 0.447059 0.846154
22 BMA BMA MAN 0.447059 0.846154
23 MAN MAN BMA MAN 0.430108 0.846154
24 MAN MAN MAN MAN 0.430108 0.846154
25 AML MAN MAN MAN MAN MAN MAN MAN MAN 0.425926 0.717391
26 OPM MAN MAN 0.42268 0.702128
27 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.415929 0.647059
28 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.410256 0.6
29 NAG MAN BMA 0.408163 0.647059
30 P3M 0.404255 0.708333
31 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.401639 0.611111
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3LL2; Ligand: MAN MAN MAN MAN MAN MAN MAN MAN; Similar sites found with APoc: 103
This union binding pocket(no: 1) in the query (biounit: 3ll2.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 2BQP GLC None
2 1OFS SUC None
3 1LES GLC FRU None
4 1LOB MMA 2.43902
5 2JE7 XMM 2.43902
6 4NTD FAD 2.64706
7 5JIC ADP 3.25203
8 5JIC N7E 3.25203
9 1T26 GBD 3.25203
10 1T26 NAI 3.25203
11 2ZFZ ARG 3.79747
12 3R4S SLB 4.06504
13 5ZYN FAD 4.06504
14 16PK BIS 4.06504
15 5U8U FAD 4.87805
16 3CV6 NAP 4.87805
17 3EYA FAD 4.87805
18 3CV6 HXS 4.87805
19 5BRT FAD 4.87805
20 4O33 3PG 5.69106
21 4O33 TZN 5.69106
22 1T9D FAD 5.69106
23 2GN3 MAN 6.50407
24 2GN3 MMA 6.50407
25 2GNB MAN 6.50407
26 2GMM MAN MAN 6.50407
27 2PHX MAN MAN MAN MAN 6.50407
28 1Q8O MAN MMA 6.50407
29 2PHX MAN MAN 6.50407
30 2PHR MAN MAN BMA MAN 6.50407
31 2AR6 NAG MAN MAN MAN NAG 6.50407
32 2GNM MAN 6.50407
33 1Q8P MAN MMA 6.50407
34 2PHU MAN MAN 6.50407
35 2GND MAN 6.50407
36 2PHW MAN MAN 6.50407
37 1Q8V MAN MAN MAN 6.50407
38 2PHR MAN MAN 6.50407
39 1Q8V MAN MAN 6.50407
40 2PHW MAN MAN MAN BMA MAN MAN MAN 6.50407
41 2CUN 3PG 6.50407
42 2PHF MAN MAN BMA MAN 6.50407
43 3ZYR ASN NAG NAG BMA MAN MAN NAG NAG 6.50407
44 2PHU MAN MAN MAN BMA MAN 6.50407
45 2PHT MAN MAN MAN BMA MAN 6.50407
46 3ZYR NAG NAG BMA MAN MAN NAG NAG 6.50407
47 5EYY MDM 6.50407
48 2PHT MAN MAN MAN 6.50407
49 2GND MAN MMA 6.50407
50 2PHF MAN MAN 6.50407
51 1UKG MMA 6.50407
52 1Q8Q MAN MMA 6.50407
53 5YLT C7N 6.50407
54 5YLT SFG 6.50407
55 1Q8S MAN MMA 6.50407
56 5A1S FLC 6.50407
57 4USQ FAD 6.50407
58 1TV5 FMN 6.50407
59 4UXU MLK 6.50407
60 1V59 FAD 6.50407
61 1KOL NAD 6.50407
62 5J60 FAD 7.31707
63 4M00 SUC 8.13008
64 1F76 FMN 8.13008
65 1GUZ NAD 8.13008
66 1RYI GOA 8.13008
67 1RYI FAD 8.13008
68 4GKY MAN 8.94309
69 3ZXR P3S 8.94309
70 3ZXR IQ1 8.94309
71 1LDN NAD 8.94309
72 2F5Z FAD 8.94309
73 1TB4 PEJ 8.94309
74 1MVQ MMA 10.5691
75 1PN0 IPH 10.5691
76 1PN0 FAD 10.5691
77 5AB7 MLC 12.1951
78 1LVL FAD 13.0081
79 4C3Y FAD 13.8211
80 5FFF NAP 13.8211
81 4D5G TPP 15.4472
82 4D5G FAD 15.4472
83 2JK0 ASP 17.8862
84 1FEC FAD 17.8862
85 5V6F MAN BMA MAN 19.5122
86 2FMD MAN MAN 20.3252
87 1VBO MAN 24.3902
88 1VBO MAN MAN MAN 24.3902
89 1JOT GAL A2G 24.3902
90 5Y6Q MCN 24.3902
91 5XFI NAG NAG BMA MAN MAN NAG GAL NAG 34.1463
92 1WS5 MMA 37.3984
93 1WS4 AMG 37.3984
94 1WS4 GYP 37.3984
95 1UGY GLA BGC 37.3984
96 1KUJ MMA 37.3984
97 1UGY GLA GLC 37.3984
98 1UGW GAL 37.3984
99 1JAC AMG 37.3984
100 1M26 GAL A2G 37.3984
101 1UGX GAL MGC 37.3984
102 1TOQ AMG 39.8374
103 6FLZ MMA 44.7154
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