Receptor
PDB id Resolution Class Description Source Keywords
4GZW 2.45 Å EC: 7.-.-.- N2 NEURAMINIDASE D151G MUTANT OF A/TANZANIA/205/2010 H3N2 IN WITH AVIAN SIALIC ACID RECEPTOR INFLUENZA A VIRUS BETA-PROPELLA INFLUENZA VIRUS NEURAMINIDASE HEMAGGLUTININHEMADSORPTION VIRAL INFECTION SIALIC ACID RECEPTOR VIRAL
Ref.: INFLUENZA VIRUS NEURAMINIDASES WITH REDUCED ENZYMAT ACTIVITY THAT AVIDLY BIND SIALIC ACID RECEPTORS. J.VIROL. V. 86 13371 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:513;
B:512;
C:812;
D:501;
D:513;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
NAG A:509;
A:510;
A:511;
A:512;
B:508;
B:509;
B:510;
B:511;
C:810;
C:811;
D:508;
D:512;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG C:808;
Invalid;
none;
submit data
408.404 n/a O=C(N...
NAG NAG BMA MAN B:504;
Invalid;
none;
submit data
732.686 n/a O=C(N...
NAG NAG BMA MAN MAN A:504;
C:803;
D:503;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
910.826 n/a O=C(N...
NAG NAG FUC D:509;
Invalid;
none;
submit data n/a n/a n/a n/a
NAG SIA GAL A:502;
B:502;
Valid;
Valid;
none;
none;
Kd = 30 uM
673.598 n/a O=C(N...
SIA D:502;
Valid;
none;
submit data
309.27 C11 H19 N O9 CC(=O...
SIA GAL C:801;
Valid;
none;
submit data
454.405 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4GZP 2.3 Å EC: 7.-.-.- N2 NEURAMINIDASE OF A/TANZANIA/205/2010 H3N2 IN COMPLEX WITH OSELTAMIVIR CARBOXYLATE INFLUENZA A VIRUS BETA-PROPELLA INFLUENZA VIRUS NEURAMINIDASE HEMAGGLUTININHEMADSORPTION VIRAL INFECTION SIALIC ACID RECEPTOR VIRAL
Ref.: INFLUENZA VIRUS NEURAMINIDASES WITH REDUCED ENZYMAT ACTIVITY THAT AVIDLY BIND SIALIC ACID RECEPTORS. J.VIROL. V. 86 13371 2012
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 293 families.
1 4GZP Ki = 14.3 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
2 4GZT Ki = 17 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
3 4GZX - SIA C11 H19 N O9 CC(=O)N[C@....
4 4GZW Kd = 30 uM NAG SIA GAL n/a n/a
5 4GZQ - SIA C11 H19 N O9 CC(=O)N[C@....
6 6BR6 Kd = 3245 nM E3M C10 H20 N2 O8 S CC(=O)N[C@....
7 6BR5 ic50 = 19.9 nM GYG C11 H22 N4 O8 S [H]/N=C(/N....
70% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 4GZP Ki = 14.3 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
2 4GZT Ki = 17 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
3 4GZX - SIA C11 H19 N O9 CC(=O)N[C@....
4 4GZW Kd = 30 uM NAG SIA GAL n/a n/a
5 4GZQ - SIA C11 H19 N O9 CC(=O)N[C@....
6 6BR6 Kd = 3245 nM E3M C10 H20 N2 O8 S CC(=O)N[C@....
7 6BR5 ic50 = 19.9 nM GYG C11 H22 N4 O8 S [H]/N=C(/N....
8 4H53 - SLB C11 H19 N O9 CC(=O)N[C@....
9 4K1I - G39 C14 H24 N2 O4 CCC(CC)O[C....
10 4K1J - G39 C14 H24 N2 O4 CCC(CC)O[C....
11 4K1K - G39 C14 H24 N2 O4 CCC(CC)O[C....
12 1ING - ST5 C11 H12 N2 O5 CC(=O)Nc1c....
13 1INH - ST6 C11 H14 N3 O4 CC(=O)Nc1c....
14 1IVF - DAN C11 H17 N O8 CC(=O)N[C@....
15 1IVE - ST3 C9 H10 N2 O3 CC(=O)Nc1c....
16 1INX - EQP C10 H20 N O9 P CC(=O)N[C@....
17 1INW - AXP C10 H20 N O9 P CC(=O)N[C@....
18 2BAT - SIA C11 H19 N O9 CC(=O)N[C@....
19 1IVC - ST2 C9 H10 N2 O4 CC(=O)Nc1c....
20 1IVD - ST1 C9 H8 N2 O6 CC(=O)Nc1c....
21 3TIC ic50 = 1.36 nM ZMR C12 H20 N4 O7 CC(=O)N[C@....
22 3TIA ic50 = 3.12 nM LNV C13 H22 N4 O7 [H]/N=C(N)....
23 3TIB ic50 = 129 nM LVO C21 H36 N4 O8 [H]/N=C(N)....
50% Homology Family (109)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 2HTQ - ZMR C12 H20 N4 O7 CC(=O)N[C@....
2 2HT5 - NDG C8 H15 N O6 CC(=O)N[C@....
3 3O9J - RP6 C14 H21 N O8 CC(=O)N[C@....
4 2HTU - BCZ C15 H28 N4 O4 CCC(CC)[C@....
5 4D8S ic50 = 0.32 uM 0HX C13 H21 N O6 CCC(CC)O[C....
6 2HTR - DAN C11 H17 N O8 CC(=O)N[C@....
7 3O9K - ETT C21 H27 N O8 Cc1ccc(cc1....
8 4M3M - 22N C14 H24 N2 O4 CCC(CC)O[C....
9 4KS4 Ki = 72 nM 1SN C19 H30 N4 O5 CC[C@H](c1....
10 4KS1 Kd = 1.5 nM 2H8 C14 H24 N2 O4 CCC(CC)O[C....
11 4MJU - 27S C16 H23 N3 O5 S CCC(CC)O[C....
12 2HT8 - G39 C14 H24 N2 O4 CCC(CC)O[C....
13 1F8E Ki = 15 uM 49A C11 H19 N3 O6 CC(=O)N[C@....
14 4MWW - G39 C14 H24 N2 O4 CCC(CC)O[C....
15 2QWG ic50 = 230 uM G28 C13 H23 N3 O5 CCN(CC)C(=....
16 1INY - EQP C10 H20 N O9 P CC(=O)N[C@....
17 1F8B Ki = 4 uM DAN C11 H17 N O8 CC(=O)N[C@....
18 1XOE ic50 = 41 nM ABX C14 H24 N2 O5 CC(C)C[C@@....
19 4MWX ic50 = 75.7 nM ZMR C12 H20 N4 O7 CC(=O)N[C@....
20 2QWC Ki = 280 uM DAN C11 H17 N O8 CC(=O)N[C@....
21 2QWJ ic50 = 0.23 uM G28 C13 H23 N3 O5 CCN(CC)C(=....
22 2QWI Ki = 2.16 uM G20 C14 H23 N5 O5 [H]/N=C(/N....
23 4MWY ic50 = 89.6 nM LNV C13 H22 N4 O7 [H]/N=C(N)....
24 1L7G - BCZ C15 H28 N4 O4 CCC(CC)[C@....
25 1BJI ic50 = 0.002 uM DPC C20 H27 N3 O5 CCCN(CCc1c....
26 1F8D Ki = 400 uM 9AM C11 H18 N2 O7 CC(=O)N[C@....
27 2QWE Ki = 0.033 uM GNA C12 H22 N4 O7 CC(=O)N[C@....
28 4MWQ ic50 = 0.79 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
29 1NNC - ZMR C12 H20 N4 O7 CC(=O)N[C@....
30 4MX0 ic50 = 184.7 nM BCZ C15 H28 N4 O4 CCC(CC)[C@....
31 2QWB Ki = 1820 uM SIA C11 H19 N O9 CC(=O)N[C@....
32 2QWK ic50 = 0.002 uM G39 C14 H24 N2 O4 CCC(CC)O[C....
33 2QWF Ki = 2.16 uM G20 C14 H23 N5 O5 [H]/N=C(/N....
34 1MWE - SIA C11 H19 N O9 CC(=O)N[C@....
35 4MWR ic50 = 0.41 nM ZMR C12 H20 N4 O7 CC(=O)N[C@....
36 1L7F - BCZ C15 H28 N4 O4 CCC(CC)[C@....
37 1F8C Ki = 0.04 uM 4AM C11 H18 N2 O7 CC(=O)N[C@....
38 4MWU ic50 = 3.24 nM LNV C13 H22 N4 O7 [H]/N=C(N)....
39 5JYY - 6PY C16 H27 N5 O9 [H]/N=C(N)....
40 2QWD Ki = 14 uM 4AM C11 H18 N2 O7 CC(=O)N[C@....
41 2QWH ic50 = 13 uM G39 C14 H24 N2 O4 CCC(CC)O[C....
42 4WEG - DF4 C11 H16 F N O8 CC(=O)N[C@....
43 4MWV ic50 = 0.4 nM BCZ C15 H28 N4 O4 CCC(CC)[C@....
44 4DGR ic50 = 4.4 uM 3LV C20 H30 N2 O5 CCCN(CCC)C....
45 1L7H - BCZ C15 H28 N4 O4 CCC(CC)[C@....
46 4GZP Ki = 14.3 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
47 4GZT Ki = 17 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
48 4GZX - SIA C11 H19 N O9 CC(=O)N[C@....
49 4GZW Kd = 30 uM NAG SIA GAL n/a n/a
50 4GZQ - SIA C11 H19 N O9 CC(=O)N[C@....
51 6BR6 Kd = 3245 nM E3M C10 H20 N2 O8 S CC(=O)N[C@....
52 6BR5 ic50 = 19.9 nM GYG C11 H22 N4 O8 S [H]/N=C(/N....
53 1B9T ic50 = 8 uM RAI C14 H18 N4 O5 c1cc(c(cc1....
54 1IVB - ST1 C9 H8 N2 O6 CC(=O)Nc1c....
55 1A4Q ic50 = 3.6 uM DPC C20 H27 N3 O5 CCCN(CCc1c....
56 1NSC - SIA C11 H19 N O9 CC(=O)N[C@....
57 1A4G ic50 = 0.004 uM ZMR C12 H20 N4 O7 CC(=O)N[C@....
58 1INV - EQP C10 H20 N O9 P CC(=O)N[C@....
59 1B9S ic50 = 667 uM FDI C15 H20 N2 O4 CCC(CC)C(=....
60 3K37 ic50 = 2.8 nM BCZ C15 H28 N4 O4 CCC(CC)[C@....
61 1VCJ ic50 = 26 uM IBA C18 H27 N3 O4 CCC(CC)Nc1....
62 1B9V ic50 = 224 uM RA2 C18 H26 N2 O5 CCC(CC)Nc1....
63 1NSD - DAN C11 H17 N O8 CC(=O)N[C@....
64 4H53 - SLB C11 H19 N O9 CC(=O)N[C@....
65 4K1I - G39 C14 H24 N2 O4 CCC(CC)O[C....
66 4K1J - G39 C14 H24 N2 O4 CCC(CC)O[C....
67 4K1K - G39 C14 H24 N2 O4 CCC(CC)O[C....
68 1ING - ST5 C11 H12 N2 O5 CC(=O)Nc1c....
69 1INH - ST6 C11 H14 N3 O4 CC(=O)Nc1c....
70 1IVF - DAN C11 H17 N O8 CC(=O)N[C@....
71 1IVE - ST3 C9 H10 N2 O3 CC(=O)Nc1c....
72 1INX - EQP C10 H20 N O9 P CC(=O)N[C@....
73 1INW - AXP C10 H20 N O9 P CC(=O)N[C@....
74 2BAT - SIA C11 H19 N O9 CC(=O)N[C@....
75 1IVC - ST2 C9 H10 N2 O4 CC(=O)Nc1c....
76 1IVD - ST1 C9 H8 N2 O6 CC(=O)Nc1c....
77 4QN6 - LNV C13 H22 N4 O7 [H]/N=C(N)....
78 4WA5 ic50 = 1.29 nM ZMR C12 H20 N4 O7 CC(=O)N[C@....
79 4WA4 ic50 = 0.66 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
80 4QN5 - SIA GAL n/a n/a
81 3SAN - ZMR C12 H20 N4 O7 CC(=O)N[C@....
82 3TI8 ic50 = 0.9 nM LNV C13 H22 N4 O7 [H]/N=C(N)....
83 5NZF Ki = 94000 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
84 5NZE Ki = 450 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
85 5NZ4 Ki = 700 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
86 2HU4 - G39 C14 H24 N2 O4 CCC(CC)O[C....
87 3TI6 ic50 = 0.54 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
88 3TI3 ic50 = 1.83 nM LNV C13 H22 N4 O7 [H]/N=C(N)....
89 3TI5 ic50 = 1.11 nM ZMR C12 H20 N4 O7 CC(=O)N[C@....
90 3CL0 Ki = 20.8 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
91 4B7R Ki = 0.23 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
92 3TI4 ic50 = 947 nM LVO C21 H36 N4 O8 [H]/N=C(N)....
93 2HTY - NAG C8 H15 N O6 CC(=O)N[C@....
94 5NWE Ki = 27000 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
95 3CKZ Ki = 0.19 nM ZMR C12 H20 N4 O7 CC(=O)N[C@....
96 5NZN Ki = 220000 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
97 3B7E - ZMR C12 H20 N4 O7 CC(=O)N[C@....
98 4CPN - ZMR C12 H20 N4 O7 CC(=O)N[C@....
99 4CPY Ki = 491.35 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
100 4CPZ Ki = 20.85 nM ZMR C12 H20 N4 O7 CC(=O)N[C@....
101 4B7J Ki = 11.1 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
102 4QN7 ic50 = 0.84 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
103 3TIC ic50 = 1.36 nM ZMR C12 H20 N4 O7 CC(=O)N[C@....
104 3TIA ic50 = 3.12 nM LNV C13 H22 N4 O7 [H]/N=C(N)....
105 3TIB ic50 = 129 nM LVO C21 H36 N4 O8 [H]/N=C(N)....
106 4HZZ ic50 = 8.31 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
107 4I00 - ZMR C12 H20 N4 O7 CC(=O)N[C@....
108 4HZW ic50 = 1.31 nM LNV C13 H22 N4 O7 [H]/N=C(N)....
109 4HZX ic50 = 0.5 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAG SIA GAL; Similar ligands found: 105
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG SIA GAL 1 1
2 NAG GAL NGC 0.905263 0.962264
3 GAL BGC SIA 0.831579 0.961538
4 BGC GAL SIA 0.831579 0.961538
5 BGC SIA GAL 0.831579 0.961538
6 SIA GAL GLC 0.831579 0.961538
7 GLA GLC SIA 0.831579 0.961538
8 SIA GAL BGC 0.831579 0.961538
9 4U2 0.829787 0.980769
10 SIA GAL NGS 0.821782 0.787879
11 SIA GAL A2G 0.783505 1
12 NGA GAL SIA 0.783505 1
13 SIA GAL NAG 0.752475 0.945455
14 SIA SIA GLA BGC 0.724771 0.981132
15 BGC SIA SIA GAL 0.724771 0.981132
16 NAG FUC SIA GAL 0.722222 1
17 SIA GLA NAG FUC 0.722222 1
18 SIA GAL NDG FUC 0.722222 1
19 NDG FUC SIA GAL 0.722222 1
20 FUC NDG GAL SIA 0.722222 1
21 SIA GAL NAG FUC 0.722222 1
22 GAL SIA NGA GAL SIA 0.716981 1
23 SIA GAL NAG SIA 0.71028 0.981132
24 MN0 GAL GLC 0.708738 0.924528
25 BGC GAL SIA NGA GAL SIA 0.705357 1
26 BGC GAL SIA SIA GAL NGA 0.705357 1
27 GAL SIA 0.698925 0.961538
28 SIA GAL NAG GAL 0.698113 0.981132
29 NAG GAL SIA 0.692308 0.981132
30 SLT 0.686275 0.942308
31 SIA GAL NDG SIA 0.678899 0.945455
32 SIA SIA GAL NGA GAL 0.661017 0.981132
33 SIA GAL MAG FUC 0.660714 0.962264
34 SIA 2FG 0.642857 0.892857
35 SIA GAL BGC NGA GAL 0.641026 1
36 GAL NGA SIA GAL BGC 0.641026 1
37 BGC GAL SIA NGA GAL 0.641026 1
38 GAL NGA GAL BGC SIA 0.641026 1
39 SIA SIA GAL NGA GAL SIA 0.638655 0.981132
40 SIA GLA NGS FUC 0.633333 0.787879
41 SIA GAL 0.632653 0.924528
42 4U1 0.62963 0.962264
43 GAL BGC SIA NGA 0.626087 1
44 SIA GAL BGC NGA 0.626087 1
45 BGC GAL SIA NGA 0.626087 1
46 SIA GAL NGA GAL 0.625 1
47 GAL SIA NGA GAL 0.625 1
48 SIA 2FG NAG 0.623853 0.928571
49 NGC MBG 0.613861 0.907407
50 NGC GAL NGA POL AZI 0.613445 0.784615
51 SIA SIA GAL 0.607477 0.981132
52 SIA GAL NGA 0.605505 1
53 GAL NGA GAL SIA 0.596491 0.981132
54 SIA GAL BGC 16C 0.586466 0.83871
55 SIA GAL NAG GAL BGC 0.577236 0.981132
56 BGC GAL NAG SIA GAL 0.577236 0.981132
57 SIA GAL NAG GAL GLC 0.577236 0.981132
58 BGC 18C GAL SIA 0.566176 0.83871
59 SIA GAL SIA GLC NGA 0.55814 0.981132
60 SIA GAL SIA BGC NGA 0.55814 0.981132
61 GAL NAG SIA GAL 0.55 0.981132
62 BGC GAL CEQ SLB NGA GAL SIA SIA 0.546763 0.83871
63 SIA NAG GAL 0.53913 0.945455
64 4U0 0.521739 0.924528
65 SIA NAG GAL GAL 0.516667 0.981132
66 GAL TNR SIA 0.5 0.945455
67 MAN BMA NAG 0.489796 0.865385
68 GLA GAL NAG 0.489796 0.865385
69 SIA GAL SIA BGC NGA CEQ 0.486111 0.8
70 GAL NDG 0.473118 0.865385
71 NDG GAL 0.473118 0.865385
72 NLC 0.473118 0.865385
73 NAG GAL GAL NAG 0.466667 0.923077
74 GAL NAG GAL NAG GAL NAG 0.466667 0.942308
75 NAG GAL NAG 0.466019 0.923077
76 BGC 18C GAL NGA SIA GAL 0.464968 0.83871
77 MNA 0.447917 0.851852
78 SLB SIA 0.440367 0.962264
79 SIA SIA 0.440367 0.962264
80 SIA NAG 0.4375 0.910714
81 SIA SIA SIA SIA SIA SIA SIA 0.436364 0.962264
82 SLB SIA SIA 0.436364 0.962264
83 NAG FUC 0.43299 0.846154
84 SIA SIA SIA 0.429825 0.962264
85 G6S NAG 0.419048 0.727273
86 UNU GAL NAG 0.418182 0.90566
87 NAG GDL 0.414141 0.923077
88 NDG NAG 0.414141 0.923077
89 CBS CBS 0.414141 0.923077
90 CBS 0.414141 0.923077
91 SIA WIA 0.412281 0.894737
92 NAG NAG NAG NDG 0.411765 0.942308
93 NAG NAG NAG NAG NAG NAG 0.411765 0.942308
94 NDG NAG NAG NAG 0.411765 0.942308
95 NAG NAG NDG NAG 0.411765 0.942308
96 NAG NAG NAG NAG NDG 0.411765 0.942308
97 NDG NAG NAG 0.411765 0.942308
98 NAG NAG NAG NAG NAG 0.411765 0.942308
99 CTO 0.411765 0.942308
100 NAG NAG NDG 0.411765 0.942308
101 NDG NAG NAG NDG 0.411765 0.942308
102 NAG NAG NAG NAG NAG NAG NAG NAG 0.411765 0.942308
103 TCG 0.407407 0.864407
104 NAG NAG BMA MAN MAN 0.403361 0.923077
105 NAG BMA MAN MAN MAN MAN 0.401709 0.865385
Ligand no: 2; Ligand: SIA; Similar ligands found: 47
No: Ligand ECFP6 Tc MDL keys Tc
1 SIA 1 1
2 SLB 1 1
3 18D 0.758621 0.955556
4 42D 0.758621 0.875
5 NGC 0.754386 0.933333
6 NGE 0.754386 0.933333
7 MNA 0.629032 0.895833
8 79J 0.615385 0.934783
9 CNP 0.58209 0.875
10 KDN 0.568965 0.72093
11 KDM 0.568965 0.72093
12 SIA SIA 0.565789 0.826923
13 SLB SIA 0.565789 0.826923
14 SIA SIA SIA SIA SIA SIA SIA 0.558442 0.826923
15 SLB SIA SIA 0.558442 0.826923
16 FSI 0.515152 0.895833
17 6KL 0.5 0.807692
18 SFJ 0.5 0.875
19 MN0 0.485714 0.895833
20 EQP 0.470588 0.788462
21 AXP 0.470588 0.788462
22 GAL SIA 0.463415 0.86
23 SID 0.459459 0.82
24 SIA SIA SIA 0.453488 0.826923
25 MUS 0.449438 0.796296
26 NXD 0.447368 0.792453
27 SIA WIA 0.447059 0.767857
28 SIA 2FG 0.447059 0.796296
29 SLT 0.44086 0.877551
30 KDO 0.435484 0.704545
31 SIA GAL 0.435294 0.86
32 SIA NAG 0.430233 0.781818
33 4U0 0.427083 0.86
34 4U2 0.425532 0.843137
35 BND 0.416667 0.807692
36 SKD 0.414286 0.875
37 SIA SIA GAL 0.410526 0.811321
38 4U1 0.408163 0.826923
39 E3M 0.402778 0.606061
40 SIA GAL GLC 0.402062 0.86
41 BGC SIA GAL 0.402062 0.86
42 GAL BGC SIA 0.402062 0.86
43 BGC GAL SIA 0.402062 0.86
44 SIA GAL BGC 0.402062 0.86
45 GLA GLC SIA 0.402062 0.86
46 4AM 0.4 0.833333
47 DAN 0.4 0.911111
Ligand no: 3; Ligand: SIA GAL; Similar ligands found: 83
No: Ligand ECFP6 Tc MDL keys Tc
1 SIA GAL 1 1
2 GAL SIA 0.714286 0.960784
3 SIA GAL NAG GAL 0.693878 0.943396
4 SIA 2FG 0.689655 0.890909
5 NAG SIA GAL 0.632653 0.924528
6 GAL NGA GAL SIA 0.631068 0.943396
7 SIA GAL NAG 0.63 0.909091
8 NGA GAL SIA 0.622449 0.924528
9 SIA GAL A2G 0.622449 0.924528
10 BGC SIA GAL 0.616162 0.960784
11 SIA GAL GLC 0.616162 0.960784
12 GAL BGC SIA 0.616162 0.960784
13 BGC GAL SIA 0.616162 0.960784
14 GLA GLC SIA 0.616162 0.960784
15 SIA GAL BGC 0.616162 0.960784
16 SIA 2FG NAG 0.613861 0.859649
17 SIA SIA GAL 0.612245 0.907407
18 SIA GAL NDG SIA 0.59434 0.909091
19 SIA GAL NGA 0.594059 0.924528
20 NGC MBG 0.585106 0.90566
21 NAG GAL NGC 0.575472 0.924528
22 SIA GAL NGS 0.574074 0.731343
23 SIA GAL NGA GAL 0.570093 0.924528
24 GAL SIA NGA GAL 0.570093 0.924528
25 GAL SIA NGA GAL SIA 0.570093 0.924528
26 SIA GAL NAG SIA 0.564815 0.943396
27 SIA GLA NAG FUC 0.54955 0.924528
28 SIA GAL NAG FUC 0.54955 0.924528
29 FUC NDG GAL SIA 0.54955 0.924528
30 NAG FUC SIA GAL 0.54955 0.924528
31 SIA GAL NDG FUC 0.54955 0.924528
32 NDG FUC SIA GAL 0.54955 0.924528
33 BGC SIA SIA GAL 0.539823 0.907407
34 SIA SIA GLA BGC 0.539823 0.907407
35 SIA NAG GAL 0.537736 0.909091
36 SIA GAL MAG FUC 0.535714 0.888889
37 SIA NAG 0.53125 0.909091
38 SIA GAL BGC NGA 0.530973 0.924528
39 GAL BGC SIA NGA 0.530973 0.924528
40 BGC GAL SIA NGA 0.530973 0.924528
41 BGC GAL SIA SIA GAL NGA 0.525862 0.924528
42 BGC GAL SIA NGA GAL SIA 0.525862 0.924528
43 MNA 0.52439 0.849057
44 GAL NGA GAL BGC SIA 0.521368 0.924528
45 SIA GAL BGC NGA GAL 0.521368 0.924528
46 BGC GAL SIA NGA GAL 0.521368 0.924528
47 GAL NGA SIA GAL BGC 0.521368 0.924528
48 4U2 0.519231 0.90566
49 NAG GAL SIA 0.514019 0.943396
50 MN0 GAL GLC 0.514019 0.923077
51 GAL TNR SIA 0.508929 0.909091
52 NGC GAL NGA POL AZI 0.508475 0.753846
53 SIA SIA GAL NGA GAL SIA 0.508333 0.907407
54 SLT 0.504762 0.941176
55 SIA SIA GAL NGA GAL 0.504132 0.907407
56 SIA GLA NGS FUC 0.504132 0.731343
57 SIA SIA 0.489583 0.888889
58 SLB SIA 0.489583 0.888889
59 SIA NAG GAL GAL 0.486726 0.943396
60 SLB SIA SIA 0.484536 0.888889
61 SIA SIA SIA SIA SIA SIA SIA 0.484536 0.888889
62 SIA GAL SIA GLC NGA 0.472441 0.907407
63 SIA GAL SIA BGC NGA 0.472441 0.907407
64 GAL NAG SIA GAL 0.470085 0.943396
65 SIA SIA SIA 0.460784 0.888889
66 4U1 0.459459 0.924528
67 4U0 0.45045 0.960784
68 SIA GAL BGC 16C 0.448529 0.806452
69 BGC 18C GAL SIA 0.442029 0.806452
70 SIA WIA 0.441176 0.892857
71 SIA GAL NAG GAL GLC 0.44 0.943396
72 BGC GAL NAG SIA GAL 0.44 0.943396
73 SIA GAL NAG GAL BGC 0.44 0.943396
74 SLB 0.435294 0.86
75 SIA 0.435294 0.86
76 CNP 0.428571 0.796296
77 BGC GAL CEQ SLB NGA GAL SIA SIA 0.425532 0.777778
78 MN0 0.422222 0.849057
79 SIA GAL SIA BGC NGA CEQ 0.41844 0.769231
80 MUS 0.416667 0.793103
81 NXD 0.410526 0.789474
82 SID 0.404255 0.781818
83 BND 0.401961 0.803571
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4GZP; Ligand: G39; 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: 4gzp.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4GZP; Ligand: G39; 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: 4gzp.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4GZP; Ligand: G39; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4gzp.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4GZP; Ligand: G39; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4gzp.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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