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+]1...
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 1256 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 1068 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 922 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: 32
No: Ligand ECFP6 Tc MDL keys Tc
1 MAN MAN MAN MAN MAN MAN MAN MAN 1 1
2 BMA MAN MAN 0.575 0.846154
3 NAG MAN GAL MAN MAN NAG GAL 0.509615 0.611111
4 GLC GLC GLC GLC 0.494253 0.846154
5 MAN BMA MAN MAN MAN 0.488889 0.846154
6 M5S 0.488889 0.846154
7 MAN MAN MAN BMA MAN 0.473684 0.846154
8 MAN MAN MAN GLC 0.47191 0.846154
9 GAL GAL SO4 0.465909 0.686275
10 NAG BMA MAN MAN MAN MAN MAN 0.464646 0.75
11 LB2 0.4625 0.846154
12 M3M 0.4625 0.846154
13 MAN GLC 0.4625 0.846154
14 NAG MAN MAN MAN NAG 0.460784 0.611111
15 MAN MAN MAN BMA MAN MAN MAN 0.456311 0.804878
16 BGC BGC BGC BGC BGC 0.452381 0.846154
17 BGC BGC BGC 0.452381 0.846154
18 GLC BGC BGC BGC BGC BGC BGC 0.452381 0.846154
19 BGC BGC BGC GLC BGC BGC 0.452381 0.846154
20 BGC BGC BGC ASO BGC BGC ASO 0.452381 0.846154
21 GLC BGC BGC BGC 0.452381 0.846154
22 MAN MAN BMA 0.447059 0.846154
23 BGC BGC GLC 0.436782 0.846154
24 MAN MAN MAN MAN 0.430108 0.846154
25 MAN MAN BMA MAN 0.430108 0.846154
26 AML MAN MAN MAN MAN MAN MAN MAN MAN 0.425926 0.717391
27 OPM MAN MAN 0.42268 0.702128
28 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.415929 0.647059
29 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.410256 0.6
30 P3M 0.404255 0.708333
31 GLC GLC GLC GLC GLC GLC 0.404255 0.846154
32 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: 61
This union binding pocket(no: 1) in the query (biounit: 3ll2.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1LES GLC FRU 0.00001532 0.54835 None
2 1OFS SUC 0.00006664 0.52522 None
3 2BQP GLC 0.00001725 0.45494 None
4 4IGH 1EA 0.03765 0.41923 None
5 4IGH ORO 0.03765 0.41923 None
6 4IGH FMN 0.03765 0.41923 None
7 1LOB MMA 0.001127 0.46226 2.43902
8 2JE7 XMM 0.001711 0.45069 2.43902
9 3R4S SLB 0.02058 0.4146 4.06504
10 4O33 3PG 0.04561 0.40337 5.69106
11 2GN3 MAN 0.000001143 0.6267 6.50407
12 2GN3 MMA 0.000002199 0.60557 6.50407
13 2GNB MAN 0.000003032 0.59693 6.50407
14 2GMM MAN MAN 0.000008292 0.57901 6.50407
15 2GNM MAN 0.000007679 0.57804 6.50407
16 2GND MAN 0.00002994 0.54459 6.50407
17 2PHU MAN MAN 0.0000304 0.54374 6.50407
18 1UKG MMA 0.0002054 0.50122 6.50407
19 2PHX MAN MAN MAN MAN 0.0002092 0.49592 6.50407
20 1Q8O MAN MMA 0.0004108 0.48487 6.50407
21 1Q8Q MAN MMA 0.0004546 0.48423 6.50407
22 1Q8S MAN MMA 0.0005377 0.47986 6.50407
23 2PHX MAN MAN 0.0005624 0.47922 6.50407
24 2PHT MAN MAN MAN 0.0005642 0.47719 6.50407
25 2PHR MAN MAN BMA MAN 0.000482 0.47154 6.50407
26 2PHF MAN MAN BMA MAN 0.000581 0.46762 6.50407
27 1Q8P MAN MMA 0.001022 0.46179 6.50407
28 2PHW MAN MAN 0.001099 0.46022 6.50407
29 2PHF MAN MAN 0.001121 0.45979 6.50407
30 2GND MAN MMA 0.001144 0.45937 6.50407
31 1Q8V MAN MAN MAN 0.0001521 0.45923 6.50407
32 2PHR MAN MAN 0.001217 0.45803 6.50407
33 2PHU MAN MAN MAN BMA MAN 0.0007854 0.45556 6.50407
34 2PHT MAN MAN MAN BMA MAN 0.0008225 0.45462 6.50407
35 1Q8V MAN MAN 0.00004759 0.45411 6.50407
36 2PHW MAN MAN MAN BMA MAN MAN MAN 0.0008778 0.4533 6.50407
37 2CUN 3PG 0.00192 0.45075 6.50407
38 2AR6 NAG MAN MAN MAN NAG 0.0004834 0.42901 6.50407
39 4UXU MLK 0.01412 0.40388 6.50407
40 1HQL GLA MBG 0.0009817 0.46243 7.31707
41 5J60 FAD 0.03012 0.40942 7.31707
42 4M00 SUC 0.0001846 0.51113 8.13008
43 4GKY MAN 0.006583 0.40821 8.94309
44 1LDN NAD 0.02674 0.40299 8.94309
45 1MVQ MMA 0.00473 0.41891 10.5691
46 1PN0 IPH 0.04952 0.40448 10.5691
47 2FMD MAN MAN 0.00006162 0.52214 20.3252
48 1VBO MAN 0.000006911 0.59086 24.3902
49 1VBO MAN MAN MAN 0.00001892 0.56437 24.3902
50 1JOT GAL A2G 0.0003804 0.49609 24.3902
51 5AV7 MMA MAN NAG MAN NAG NAG 0.0001918 0.49714 34.1463
52 1WS5 MMA 0.0001786 0.51693 37.3984
53 1WS4 AMG 0.0002114 0.50623 37.3984
54 1WS4 GYP 0.000259 0.50274 37.3984
55 1UGY GLA BGC 0.0002334 0.50193 37.3984
56 1KUJ MMA 0.0003846 0.49614 37.3984
57 1UGY GLA GLC 0.0003637 0.49337 37.3984
58 1UGW GAL 0.0004328 0.48739 37.3984
59 1JAC AMG 0.001141 0.45664 37.3984
60 1M26 GAL A2G 0.002881 0.44788 37.3984
61 1UGX GAL MGC 0.004299 0.42569 37.3984
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