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([...
SIA D:502;
Valid;
none;
submit data
309.27 C11 H19 N O9 CC(=O...
SIA GAL C:801;
Valid;
none;
submit data
470.404 n/a O=C([...
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 (5)
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@....
70% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 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 4H53 - SLB C11 H19 N O9 CC(=O)N[C@....
7 4K1I - G39 C14 H24 N2 O4 CCC(CC)O[C....
8 4K1J - G39 C14 H24 N2 O4 CCC(CC)O[C....
9 4K1K - G39 C14 H24 N2 O4 CCC(CC)O[C....
10 1ING - ST5 C11 H12 N2 O5 CC(=O)Nc1c....
11 1INH - ST6 C11 H14 N3 O4 CC(=O)Nc1c....
12 1IVF - DAN C11 H17 N O8 CC(=O)N[C@....
13 1IVE - ST3 C9 H10 N2 O3 CC(=O)Nc1c....
14 1INX - EQP C10 H20 N O9 P CC(=O)N[C@....
15 1INW - AXP C10 H20 N O9 P CC(=O)N[C@....
16 2BAT - SIA C11 H19 N O9 CC(=O)N[C@....
17 1IVC - ST2 C9 H10 N2 O4 CC(=O)Nc1c....
18 1IVD - ST1 C9 H8 N2 O6 CC(=O)Nc1c....
19 3TIC ic50 = 1.36 nM ZMR C12 H20 N4 O7 CC(=O)N[C@....
20 3TIA ic50 = 3.12 nM LNV C13 H22 N4 O7 [H]/N=C(N)....
21 3TIB ic50 = 129 nM LVO C21 H36 N4 O8 [H]/N=C(N)....
50% Homology Family (103)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 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 1INF ic50 = 10 uM ST4 C10 H14 N4 O3 CC(=O)Nc1c....
52 1B9T ic50 = 8 uM RAI C14 H18 N4 O5 c1cc(c(cc1....
53 1IVB - ST1 C9 H8 N2 O6 CC(=O)Nc1c....
54 1A4Q ic50 = 3.6 uM DPC C20 H27 N3 O5 CCCN(CCc1c....
55 1NSC - SIA C11 H19 N O9 CC(=O)N[C@....
56 1A4G ic50 = 0.004 uM ZMR C12 H20 N4 O7 CC(=O)N[C@....
57 1INV - EQP C10 H20 N O9 P CC(=O)N[C@....
58 1B9S ic50 = 667 uM FDI C15 H20 N2 O4 CCC(CC)C(=....
59 3K37 ic50 = 2.8 nM BCZ C15 H28 N4 O4 CCC(CC)[C@....
60 1VCJ ic50 = 26 uM IBA C18 H27 N3 O4 CCC(CC)Nc1....
61 1B9V ic50 = 224 uM RA2 C18 H26 N2 O5 CCC(CC)Nc1....
62 1NSD - DAN C11 H17 N O8 CC(=O)N[C@....
63 4H53 - SLB C11 H19 N O9 CC(=O)N[C@....
64 4K1I - G39 C14 H24 N2 O4 CCC(CC)O[C....
65 4K1J - G39 C14 H24 N2 O4 CCC(CC)O[C....
66 4K1K - G39 C14 H24 N2 O4 CCC(CC)O[C....
67 1ING - ST5 C11 H12 N2 O5 CC(=O)Nc1c....
68 1INH - ST6 C11 H14 N3 O4 CC(=O)Nc1c....
69 1IVF - DAN C11 H17 N O8 CC(=O)N[C@....
70 1IVE - ST3 C9 H10 N2 O3 CC(=O)Nc1c....
71 1INX - EQP C10 H20 N O9 P CC(=O)N[C@....
72 1INW - AXP C10 H20 N O9 P CC(=O)N[C@....
73 2BAT - SIA C11 H19 N O9 CC(=O)N[C@....
74 1IVC - ST2 C9 H10 N2 O4 CC(=O)Nc1c....
75 1IVD - ST1 C9 H8 N2 O6 CC(=O)Nc1c....
76 4QN6 - LNV C13 H22 N4 O7 [H]/N=C(N)....
77 4WA5 ic50 = 1.29 nM ZMR C12 H20 N4 O7 CC(=O)N[C@....
78 4WA4 ic50 = 0.66 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
79 4QN5 - SIA GAL n/a n/a
80 3SAN - ZMR C12 H20 N4 O7 CC(=O)N[C@....
81 3TI8 ic50 = 0.9 nM LNV C13 H22 N4 O7 [H]/N=C(N)....
82 2HU4 - G39 C14 H24 N2 O4 CCC(CC)O[C....
83 3TI6 ic50 = 0.54 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
84 3TI3 ic50 = 1.83 nM LNV C13 H22 N4 O7 [H]/N=C(N)....
85 3TI5 ic50 = 1.11 nM ZMR C12 H20 N4 O7 CC(=O)N[C@....
86 3CL0 Ki = 20.8 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
87 4B7R Ki = 0.23 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
88 3TI4 ic50 = 947 nM LVO C21 H36 N4 O8 [H]/N=C(N)....
89 2HTY - NAG C8 H15 N O6 CC(=O)N[C@....
90 3CKZ Ki = 0.19 nM ZMR C12 H20 N4 O7 CC(=O)N[C@....
91 3B7E - ZMR C12 H20 N4 O7 CC(=O)N[C@....
92 4CPN - ZMR C12 H20 N4 O7 CC(=O)N[C@....
93 4CPY Ki = 491.35 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
94 4CPZ Ki = 20.85 nM ZMR C12 H20 N4 O7 CC(=O)N[C@....
95 4B7J Ki = 11.1 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
96 4QN7 ic50 = 0.84 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
97 3TIC ic50 = 1.36 nM ZMR C12 H20 N4 O7 CC(=O)N[C@....
98 3TIA ic50 = 3.12 nM LNV C13 H22 N4 O7 [H]/N=C(N)....
99 3TIB ic50 = 129 nM LVO C21 H36 N4 O8 [H]/N=C(N)....
100 4HZZ ic50 = 8.31 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
101 4I00 - ZMR C12 H20 N4 O7 CC(=O)N[C@....
102 4HZW ic50 = 1.31 nM LNV C13 H22 N4 O7 [H]/N=C(N)....
103 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: 118
No: Ligand ECFP6 Tc MDL keys Tc
1 SIA GAL NAG 1 1
2 NAG SIA GAL 1 1
3 NAG GAL NGC 0.905263 0.962264
4 SIA GAL BGC 0.831579 0.961538
5 SIA BGC GAL 0.831579 0.961538
6 GAL BGC SIA 0.831579 0.961538
7 GLA GLC SIA 0.831579 0.961538
8 BGC GAL SIA 0.831579 0.961538
9 BGC SIA GAL 0.831579 0.961538
10 SIA GAL GLC 0.831579 0.961538
11 4U2 0.829787 0.980769
12 SIA GAL NGS 0.821782 0.8125
13 SIA GAL A2G 0.783505 1
14 NGA GAL SIA 0.783505 1
15 GAL NGA GAL SIA 0.75 1
16 SIA GAL NGA GAL 0.75 1
17 SIA SIA GLA BGC 0.724771 0.981132
18 BGC SIA SIA GAL 0.724771 0.981132
19 SIA GAL NAG FUC 0.722222 1
20 NAG FUC SIA GAL 0.722222 1
21 NDG FUC SIA GAL 0.722222 1
22 SIA GAL NDG FUC 0.722222 1
23 SIA GLA NAG FUC 0.722222 1
24 FUC NDG GAL SIA 0.722222 1
25 GAL SIA NGA GAL SIA 0.716981 1
26 SIA GAL NAG SIA 0.71028 0.981132
27 MN0 GAL GLC 0.708738 0.924528
28 BGC GAL SIA SIA GAL NGA 0.705357 1
29 GAL BGC GAL SIA NGA SIA 0.705357 1
30 SIA GAL 0.698925 0.961538
31 NAG GAL SIA 0.692308 0.981132
32 SLT 0.686275 0.942308
33 SIA GAL NDG SIA 0.678899 0.945455
34 SIA SIA GAL NGA GAL 0.661017 0.981132
35 SIA GAL MAG FUC 0.660714 0.962264
36 SIA 2FG 0.642857 0.892857
37 GAL NGA SIA GAL BGC 0.641026 1
38 GAL NGA GAL BGC SIA 0.641026 1
39 BGC GAL SIA NGA GAL 0.641026 1
40 SIA GAL BGC NGA GAL 0.641026 1
41 SIA SIA GAL NGA GAL SIA 0.638655 0.981132
42 SIA GLA NGS FUC 0.633333 0.8125
43 4U1 0.62963 0.962264
44 SIA GAL BGC NGA 0.626087 1
45 BGC GAL SIA NGA 0.626087 1
46 GAL BGC SIA NGA 0.626087 1
47 GAL SIA NGA GAL 0.625 1
48 SIA 2FG NAG 0.623853 0.928571
49 BGC GAL SIA NGA GAL SIA 0.617188 0.852459
50 NGC MBG 0.613861 0.907407
51 NGC GAL NGA POL AZI 0.613445 0.784615
52 SIA SIA GAL 0.607477 0.981132
53 SIA GAL NGA 0.605505 1
54 5N6 GAL 0.601942 0.962264
55 SIA GAL BGC 16C 0.586466 0.83871
56 BGC GAL NAG SIA GAL 0.577236 0.981132
57 SIA GAL NAG GAL GLC 0.577236 0.981132
58 SIA GAL NAG GAL BGC 0.577236 0.981132
59 Z3Q GAL 5N6 0.570248 0.83871
60 BGC 18C GAL SIA 0.566176 0.83871
61 SIA GAL SIA BGC NGA 0.55814 0.981132
62 SIA GAL SIA GLC NGA 0.55814 0.981132
63 GAL NAG SIA GAL 0.55 0.981132
64 SIA GAL NAG GAL 0.55 0.981132
65 BGC GAL CEQ SLB NGA GAL SIA SIA 0.546763 0.866667
66 SIA NAG GAL 0.53913 0.945455
67 4U0 0.521739 0.924528
68 SIA NAG GAL GAL 0.516667 0.981132
69 SIA CMO 0.505376 0.87037
70 GAL TNR SIA 0.504132 0.962963
71 GAL SIA 0.495238 0.943396
72 MAN BMA NAG 0.489796 0.865385
73 NAG GAL GAL 0.489796 0.865385
74 GLA GAL NAG 0.489796 0.865385
75 SIA GAL SIA BGC NGA CEQ 0.486111 0.8
76 NDG GAL 0.473118 0.865385
77 GAL NDG 0.473118 0.865385
78 NLC 0.473118 0.865385
79 NAG GAL GAL NAG 0.466667 0.923077
80 GAL NAG GAL NAG GAL NAG 0.466667 0.942308
81 NAG GAL NAG 0.466019 0.923077
82 BGC 18C GAL NGA SIA GAL 0.464968 0.83871
83 MNA 0.447917 0.851852
84 SIA SIA 0.440367 0.962264
85 SLB SIA 0.440367 0.962264
86 SIA NAG 0.4375 0.910714
87 SIA SIA SIA SIA SIA SIA SIA 0.436364 0.962264
88 SLB SIA SIA SIA SIA 0.436364 0.962264
89 SIA SIA SIA SLB 0.436364 0.962264
90 SLB SIA SIA 0.436364 0.962264
91 NAG FUC 0.43299 0.846154
92 SIA SIA SIA 0.429825 0.962264
93 G6S NAG 0.419048 0.734375
94 UNU GAL NAG 0.418182 0.90566
95 NAG NDG 0.414141 0.923077
96 NAG GDL 0.414141 0.923077
97 CBS 0.414141 0.923077
98 CBS CBS 0.414141 0.923077
99 SIA WIA 0.412281 0.894737
100 NAG BMA MAN MAN MAN MAN 0.412281 0.865385
101 NAG NAG NAG NDG 0.411765 0.942308
102 NAG NAG NAG NAG 0.411765 0.942308
103 NDG NAG NAG 0.411765 0.942308
104 NAG NAG NAG NAG NAG NAG NAG NAG 0.411765 0.942308
105 NDG NAG NAG NDG 0.411765 0.942308
106 NDG NAG NAG NAG 0.411765 0.942308
107 NAG NAG NAG NAG NDG 0.411765 0.942308
108 NAG NAG NDG 0.411765 0.942308
109 NAG NAG NAG 0.411765 0.942308
110 NAG NAG NAG NAG NDG NAG 0.411765 0.942308
111 NAG NAG NAG NAG NAG 0.411765 0.942308
112 NAG NAG NAG NAG NAG NAG 0.411765 0.942308
113 NDG NAG NAG NDG NAG 0.411765 0.942308
114 CTO 0.411765 0.942308
115 TCG 0.407407 0.864407
116 CTO TMX 0.407407 0.864407
117 MAN MAN NAG MAN NAG 0.403361 0.923077
118 NAG NAG BMA MAN MAN 0.403361 0.923077
Ligand no: 2; Ligand: SIA; Similar ligands found: 49
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 MNA 0.629032 0.895833
7 79J 0.615385 0.934783
8 SIA CMO 0.59375 0.877551
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 SLB 0.558442 0.826923
15 SLB SIA SIA 0.558442 0.826923
16 SLB SIA SIA SIA SIA 0.558442 0.826923
17 SIA SIA SIA SIA SIA SIA SIA 0.558442 0.826923
18 FSI 0.515152 0.895833
19 SFJ 0.5 0.875
20 6KL 0.5 0.807692
21 MN0 0.485714 0.895833
22 EQP 0.470588 0.788462
23 AXP 0.470588 0.788462
24 GAL SIA 0.469136 0.843137
25 SIA GAL 0.463415 0.86
26 SID 0.459459 0.82
27 SIA SIA SIA 0.453488 0.826923
28 MUS 0.449438 0.796296
29 NXD 0.447368 0.792453
30 SIA 2FG 0.447059 0.796296
31 SIA WIA 0.447059 0.767857
32 SLT 0.44086 0.877551
33 KDO 0.435484 0.704545
34 SIA NAG 0.430233 0.781818
35 4U0 0.427083 0.86
36 4U2 0.425532 0.843137
37 BND 0.416667 0.807692
38 SKD 0.414286 0.875
39 SIA SIA GAL 0.410526 0.811321
40 4U1 0.408163 0.826923
41 GLA GLC SIA 0.402062 0.86
42 GAL BGC SIA 0.402062 0.86
43 SIA BGC GAL 0.402062 0.86
44 BGC GAL SIA 0.402062 0.86
45 SIA GAL GLC 0.402062 0.86
46 BGC SIA GAL 0.402062 0.86
47 SIA GAL BGC 0.402062 0.86
48 4AM 0.4 0.833333
49 DAN 0.4 0.911111
Ligand no: 3; Ligand: SIA GAL; Similar ligands found: 90
No: Ligand ECFP6 Tc MDL keys Tc
1 SIA GAL 1 1
2 SIA SIA GAL 0.835294 0.943396
3 5N6 GAL 0.817073 0.961538
4 SIA 2FG 0.790123 0.925926
5 SIA GAL A2G 0.725275 0.961538
6 NGA GAL SIA 0.725275 0.961538
7 BGC SIA GAL 0.717391 1
8 GAL BGC SIA 0.717391 1
9 SIA BGC GAL 0.717391 1
10 SIA GAL GLC 0.717391 1
11 SIA GAL BGC 0.717391 1
12 GLA GLC SIA 0.717391 1
13 BGC GAL SIA 0.717391 1
14 NAG SIA GAL 0.698925 0.961538
15 SIA GAL NAG 0.698925 0.961538
16 GAL SIA NGA GAL SIA 0.676768 0.961538
17 GAL NGA GAL SIA 0.66 0.961538
18 SIA GAL NGA GAL 0.66 0.961538
19 SIA GAL NGA 0.65625 0.961538
20 NGC MBG 0.651685 0.942308
21 SIA 2FG NAG 0.642857 0.892857
22 SIA GAL NAG SIA 0.637255 0.943396
23 NAG GAL NGC 0.633663 0.961538
24 SIA GAL NGS 0.631068 0.78125
25 GAL SIA NGA GAL 0.627451 0.961538
26 SIA SIA GLA BGC 0.622642 0.943396
27 BGC SIA SIA GAL 0.622642 0.943396
28 SIA GAL NDG SIA 0.621359 0.909091
29 FUC NDG GAL SIA 0.619048 0.961538
30 SIA GAL NDG FUC 0.619048 0.961538
31 SIA GLA NAG FUC 0.619048 0.961538
32 NAG FUC SIA GAL 0.619048 0.961538
33 NDG FUC SIA GAL 0.619048 0.961538
34 SIA GAL NAG FUC 0.619048 0.961538
35 SIA CMO 0.61039 0.867925
36 BGC GAL SIA SIA GAL NGA 0.605505 0.961538
37 GAL BGC GAL SIA NGA SIA 0.605505 0.961538
38 GAL SIA 0.602273 0.980392
39 MN0 GAL GLC 0.6 0.960784
40 SIA SIA GAL NGA GAL SIA 0.598214 0.943396
41 SIA GAL MAG FUC 0.588785 0.924528
42 SIA SIA GAL NGA GAL 0.578947 0.943396
43 SLT 0.575758 0.98
44 SIA GAL BGC NGA 0.568807 0.961538
45 GAL BGC SIA NGA 0.568807 0.961538
46 BGC GAL SIA NGA 0.568807 0.961538
47 SIA NAG GAL GAL 0.566038 0.943396
48 SIA GLA NGS FUC 0.565217 0.78125
49 4U2 0.56 0.942308
50 GAL NGA SIA GAL BGC 0.557522 0.961538
51 SIA GAL BGC NGA GAL 0.557522 0.961538
52 BGC GAL SIA NGA GAL 0.557522 0.961538
53 GAL NGA GAL BGC SIA 0.557522 0.961538
54 GAL NAG SIA GAL 0.545455 0.943396
55 SIA GAL NAG GAL 0.545455 0.943396
56 NGC GAL NGA POL AZI 0.54386 0.78125
57 MNA 0.5375 0.849057
58 SIA NAG GAL 0.533333 0.909091
59 BGC GAL SIA NGA GAL SIA 0.528 0.819672
60 NAG GAL SIA 0.52381 0.943396
61 SLB SIA 0.516129 0.924528
62 SIA SIA 0.516129 0.924528
63 Z3Q GAL 5N6 0.513043 0.806452
64 SLB SIA SIA SIA SIA 0.510638 0.924528
65 SIA SIA SIA SLB 0.510638 0.924528
66 SLB SIA SIA 0.510638 0.924528
67 SIA SIA SIA SIA SIA SIA SIA 0.510638 0.924528
68 SIA NAG 0.510417 0.875
69 SIA GAL SIA BGC NGA 0.504065 0.943396
70 SIA GAL SIA GLC NGA 0.504065 0.943396
71 GAL TNR SIA 0.495495 0.925926
72 SIA GAL BGC 16C 0.48855 0.806452
73 4U0 0.485981 0.960784
74 SIA SIA SIA 0.484848 0.924528
75 BGC 18C GAL SIA 0.481203 0.806452
76 BGC GAL CEQ SLB NGA GAL SIA SIA 0.474074 0.833333
77 SIA GAL NAG GAL BGC 0.471074 0.943396
78 BGC GAL NAG SIA GAL 0.471074 0.943396
79 SIA GAL NAG GAL GLC 0.471074 0.943396
80 4U1 0.46789 0.924528
81 SIA 0.463415 0.86
82 SLB 0.463415 0.86
83 SIA WIA 0.45 0.892857
84 CNP 0.438202 0.796296
85 SIA GAL SIA BGC NGA CEQ 0.434783 0.769231
86 MN0 0.431818 0.849057
87 SID 0.413043 0.781818
88 MUS 0.411215 0.793103
89 NXD 0.404255 0.789474
90 C5P SIA 0.403226 0.684932
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4GZP; Ligand: G39; Similar sites found: 143
This union binding pocket(no: 1) in the query (biounit: 4gzp.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KPE TM3 0.001571 0.47557 None
2 1LTH NAD 0.00008934 0.42514 1.25392
3 2C9O ADP 0.0003494 0.40997 1.27226
4 3MAG SAH 0.006935 0.40167 1.30293
5 1SAY PYR 0.001651 0.41703 1.38504
6 2WA4 069 0.008691 0.41584 1.43266
7 1ZFJ IMP 0.0001789 0.43758 1.52672
8 1I2B USQ 0.000387 0.43746 1.52672
9 1I2B UPG 0.000387 0.43746 1.52672
10 1I2B NAD 0.000387 0.43746 1.52672
11 4AF0 IMP 0.0002258 0.4051 1.52672
12 1T26 GBD 0.0002391 0.43277 1.5528
13 1T26 NAI 0.0002391 0.43277 1.5528
14 3UXL CFI 0.0000008436 0.50128 1.56658
15 1SAZ ACP 0.001455 0.40208 1.5748
16 2GGH NLQ 0.00006551 0.40304 1.6
17 1SQ5 PAU 0.029 0.40543 1.62338
18 1GR0 NAD 0.00001791 0.45425 1.63488
19 1ME8 RVP 0.00009442 0.43689 1.78117
20 4A3R CIT 0.000009028 0.4235 1.78117
21 2IMP NAI 0.0003741 0.41997 1.78117
22 2C5S AMP 0.01486 0.41422 1.78117
23 2Z5Y HRM 0.0007119 0.40974 1.78117
24 4O8O AHR 0.002044 0.42156 1.82292
25 1LGT BP3 0.000388 0.43742 2.0202
26 3QV9 QV7 0.009768 0.43194 2.03562
27 2RHQ GAX 0.004236 0.40295 2.04082
28 2QV7 ADP 0.003436 0.42401 2.07715
29 2BJF DXC 0.00008319 0.40191 2.12766
30 2BLE 5GP 0.0005936 0.40303 2.17984
31 3RO7 TDR 0.00007688 0.44773 2.26415
32 4GQB 0XU 0.00004878 0.42647 2.29008
33 4Q0P 0MK 0.00001992 0.46423 2.30769
34 2XD9 XD9 0.000459 0.43935 2.39521
35 1JQ5 NAD 0.001186 0.42426 2.43243
36 1EDO NAP 0.000002819 0.4732 2.45902
37 1F1V DHY 0.003442 0.44209 2.47678
38 4CMF PXG 0.00002797 0.4307 2.48447
39 2GJ3 FAD 0.0001958 0.42659 2.5
40 1GSA ADP 0.0000009318 0.4666 2.53165
41 1GSA GSH 0.00003289 0.41954 2.53165
42 1JQN DCO 0.0002251 0.41244 2.54453
43 3SHR CMP 0.01299 0.41257 2.67559
44 1LDM NAD 0.00004795 0.43591 2.73556
45 3V91 UPG 0.0001002 0.41421 2.74914
46 3FPZ AHZ 0.0003581 0.42051 2.76074
47 1Q3Q ANP 0.0000001595 0.49668 2.79898
48 2NCD ADP 0.01019 0.43108 2.79898
49 1XMV ADP 0.0001196 0.41527 2.80899
50 1ONX ASP 0.0001116 0.44141 2.82051
51 1YBQ BDH 0.0002063 0.40776 2.82051
52 2RHW C0E 0.00001577 0.44726 2.82686
53 2ZO9 MLI 0.001829 0.4463 2.91971
54 3OIG NAD 0.000001963 0.46971 3.00752
55 3OIG IMJ 0.00002865 0.40832 3.00752
56 1V6A TRE 0.02621 0.41184 3.01205
57 2BJK NAD 0.00004648 0.42753 3.05344
58 1K97 CIR 0.0003879 0.42079 3.05344
59 1K97 ASP 0.0003879 0.42079 3.05344
60 4KCF AKM 0.0002518 0.40586 3.05344
61 3HPF GAE 0.000003081 0.43591 3.06905
62 3ZZS TRP 0.00005158 0.40546 3.07692
63 2SIM DAN 0.007165 0.41265 3.14961
64 3UC5 ATP 0.00005453 0.43 3.18471
65 1ZK4 NAP 0.00001689 0.45803 3.18725
66 1ZK4 AC0 0.00001689 0.45803 3.18725
67 1JA9 NDP 0.0005321 0.41032 3.28467
68 4NVP 7CH 0.000007624 0.42489 3.34928
69 4OYA 1VE 0.00311 0.40219 3.56234
70 3WAS BGC BMA 0.0004178 0.40776 3.58974
71 1UF5 CDT 0.00639 0.42571 3.63036
72 1O9U ADZ 0.03226 0.42881 3.71429
73 1OMZ UD2 0.000002071 0.4524 3.75427
74 3F81 STT 0.01098 0.45416 3.82514
75 1AL8 FMN 0.0001094 0.41528 3.89972
76 4N02 FNR 0.00002816 0.43274 3.92157
77 4COQ SAN 0.01839 0.42408 4.04858
78 2F2U M77 0.01226 0.41364 4.07125
79 3C2O NTM 0.0004606 0.42336 4.08163
80 2RDT 2RD 0.0001057 0.42816 4.13437
81 2RDT FMN 0.0003496 0.40581 4.13437
82 1X1T NAD 0.0001075 0.43102 4.23077
83 1F8F NAD 0.00009231 0.42112 4.31267
84 3MB5 SAM 0.0001543 0.41139 4.31373
85 4G1V FAD 0.0000316 0.45901 4.3257
86 2NZ2 CIR 0.000002516 0.41833 4.3257
87 1MS9 LAT 0.003851 0.41501 4.3257
88 2Q37 3AL 0.009649 0.43219 4.41989
89 3O03 NAP 0.0003609 0.40717 4.46735
90 1EXB NDP 0.00006713 0.43671 4.51807
91 3A2Y TS5 0.007786 0.40649 4.56853
92 3EAU PDN 0.00009157 0.43726 4.58716
93 3EAU NDP 0.00009157 0.43726 4.58716
94 1WVC CTP 0.000007236 0.47146 4.6332
95 3NGU ADP 0.004267 0.42436 4.63576
96 2ZI8 SDT 0.00001386 0.40472 4.66667
97 4Q3S X7A 0.0004657 0.42012 4.67532
98 1NVU GTP 0.0001761 0.41369 4.81928
99 4F8L GAL 0.0158 0.46164 4.82759
100 1YBH FAD 0.00009229 0.44114 4.83461
101 2X61 NGA GAL SIA 0.0001345 0.41861 5.03876
102 3S9K CIT 0.03121 0.42247 5.08475
103 3DGB MUC 0.002797 0.43623 5.2356
104 1M2W MTL 0.02003 0.40365 5.27383
105 3D2M COA 0.0007171 0.42094 5.34351
106 4A8H PUW 0.00002686 0.40129 5.35211
107 1PEA ACM 0.006831 0.45778 5.45455
108 1QO0 BMD 0.01173 0.43353 5.45455
109 1N9L FMN 0.0007556 0.44083 5.50459
110 2HMT NAI 0.00001415 0.43613 5.55556
111 2P2V CSF 0.00005164 0.42377 5.55556
112 4A8T PAO 0.000001815 0.47269 5.60472
113 1HV9 UD1 0.00002993 0.42427 5.85242
114 1TV5 A26 0.001272 0.42106 6.10687
115 2YA8 G39 0.002759 0.4193 6.10687
116 4IVG ANP 0.0001781 0.40977 6.10687
117 1RP0 AHZ 0.0001227 0.42793 6.33803
118 2YYJ 4HP 0.0003049 0.42377 6.36132
119 2YYJ FAD 0.0003049 0.42377 6.36132
120 1RZM PEP 0.01651 0.41658 7.10059
121 1RZM E4P 0.03552 0.41511 7.10059
122 2PP3 LGT 0.000616 0.41632 7.12468
123 2Z9V PXM 0.02496 0.40841 7.14286
124 1C1L GAL BGC 0.01217 0.4385 7.29927
125 1BDB NAD 0.0006603 0.4091 7.58123
126 2NLI FMN 0.0002537 0.41126 7.6087
127 2NLI LAC 0.0006467 0.40203 7.6087
128 2VW1 DAN 0.002415 0.42391 7.63359
129 3RF4 FUN 0.03539 0.40147 7.75862
130 1Y42 TYR 0.00838 0.42992 8.16327
131 2QLX RM4 0.01216 0.43851 8.33333
132 1W0O DAN 0.00003606 0.48069 8.6514
133 1FNZ A2G 0.0001346 0.45484 8.86076
134 2PN6 GLN 0.001395 0.40007 9.33333
135 4TMK T5A 0.0006019 0.42759 9.38967
136 4EKV BTN 0.00001504 0.4142 9.43396
137 1P4C FMN 0.00008241 0.43113 9.73684
138 2C1Q BTN 0.00009411 0.40563 11.9048
139 2FH5 GTP 0.0001263 0.40724 12.973
140 2FYU FDN 0.008467 0.40172 15.3846
141 1VQ2 DDN 0.000004713 0.46147 22.7979
142 1I9G SAM 0.00006524 0.41681 23.5714
143 3P3N AKG 0.02996 0.41377 30
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