Receptor
PDB id Resolution Class Description Source Keywords
1NSD 1.8 Å EC: 3.2.1.18 INFLUENZA B VIRUS NEURAMINIDASE CAN SYNTHESIZE ITS OWN INHIB INFLUENZA B VIRUS (STRAIN B/BEIJING/1/ORGANISM_TAXID: 11525 O-GLYCOSYL HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: INFLUENZA B VIRUS NEURAMINIDASE CAN SYNTHESIZE ITS INHIBITOR. STRUCTURE V. 1 19 1993
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:468;
A:470;
B:469;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
40.078 Ca [Ca+2...
DAN A:467;
B:467;
 Valid;
Valid;
 none;
none;
 submit data
291.255 C11 H17 N O8 CC(=O...
NAG A:466;
B:466;
 Invalid;
Invalid;
 none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3K37 2 Å EC: 3.2.1.18 CRYSTAL STRUCTURE OF B/PERTH NEURAMINIDASE IN COMPLEX WITH P INFLUENZA B VIRUS INFLUENZA NEURAMINIDASE MUTATION RESISTANCE BIOCRYST PERWJ-270201 BCX-1812 229614-55-5 229615-12-7 HYDROLASE MEMBRANE GLYCOSIDASE MEMBRANE TRANSMEMBRANE VIRION
Ref.: STRUCTURAL AND FUNCTIONAL BASIS OF RESISTANCE TO NEURAMINIDASE INHIBITORS OF INFLUENZA B VIRUSES. J.MED.CHEM. 2010
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 1INF ic50 = 10 uM ST4 C10 H14 N4 O3 CC(=O)Nc1c....
2 1B9T ic50 = 8 uM RAI C14 H18 N4 O5 c1cc(c(cc1....
3 1IVB - ST1 C9 H8 N2 O6 CC(=O)Nc1c....
4 1A4Q ic50 = 3.6 uM DPC C20 H27 N3 O5 CCCN(CCc1c....
5 1NSC - SIA C11 H19 N O9 CC(=O)N[C@....
6 1A4G ic50 = 0.004 uM ZMR C12 H20 N4 O7 [H]/N=C(N)....
7 1INV - EQP C10 H20 N O9 P CC(=O)N[C@....
8 1B9S ic50 > 667 uM FDI C15 H20 N2 O4 CCC(CC)C(=....
9 3K37 Ki = 1.2 nM BCZ C15 H28 N4 O4 CCC(CC)[C@....
10 1VCJ ic50 = 26 uM IBA C18 H27 N3 O4 CCC(CC)Nc1....
11 1B9V ic50 = 224 uM RA2 C18 H26 N2 O5 CCC(CC)Nc1....
12 1NSD - DAN C11 H17 N O8 CC(=O)N[C@....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 1INF ic50 = 10 uM ST4 C10 H14 N4 O3 CC(=O)Nc1c....
2 1B9T ic50 = 8 uM RAI C14 H18 N4 O5 c1cc(c(cc1....
3 1IVB - ST1 C9 H8 N2 O6 CC(=O)Nc1c....
4 1A4Q ic50 = 3.6 uM DPC C20 H27 N3 O5 CCCN(CCc1c....
5 1NSC - SIA C11 H19 N O9 CC(=O)N[C@....
6 1A4G ic50 = 0.004 uM ZMR C12 H20 N4 O7 [H]/N=C(N)....
7 1INV - EQP C10 H20 N O9 P CC(=O)N[C@....
8 1B9S ic50 > 667 uM FDI C15 H20 N2 O4 CCC(CC)C(=....
9 3K37 Ki = 1.2 nM BCZ C15 H28 N4 O4 CCC(CC)[C@....
10 1VCJ ic50 = 26 uM IBA C18 H27 N3 O4 CCC(CC)Nc1....
11 1B9V ic50 = 224 uM RA2 C18 H26 N2 O5 CCC(CC)Nc1....
12 1NSD - DAN C11 H17 N O8 CC(=O)N[C@....
13 4CPN - ZMR C12 H20 N4 O7 [H]/N=C(N)....
14 4CPY Ki = 491.35 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
15 4CPZ Ki = 20.85 nM ZMR C12 H20 N4 O7 [H]/N=C(N)....
50% Homology Family (112)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 2HTQ - ZMR C12 H20 N4 O7 [H]/N=C(N)....
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 Ki = 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 H21 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 [H]/N=C(N)....
20 2QWC Ki = 280 uM DAN C11 H17 N O8 CC(=O)N[C@....
21 2QWJ ic50 = 0.23 uM G28 C13 H21 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 ZMR C12 H20 N4 O7 [H]/N=C(N)....
28 4MWQ ic50 = 0.79 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
29 1NNC - ZMR C12 H20 N4 O7 [H]/N=C(N)....
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 [H]/N=C(N)....
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 = 9.1 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 GAL SIA 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 [H]/N=C(N)....
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 Ki = 1.2 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 [H]/N=C(N)....
79 4WA4 ic50 = 0.66 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
80 4QN5 - SIA C11 H19 N O9 CC(=O)N[C@....
81 3SAN - ZMR C12 H20 N4 O7 [H]/N=C(N)....
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 Kd = 410 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
85 6G02 - EF8 C19 H37 N5 O5 P CCC(CC)O[C....
86 5NZ4 Kd = 520 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
87 2HU4 - G39 C14 H24 N2 O4 CCC(CC)O[C....
88 6G01 - EEW C14 H27 N2 O5 P CCC(CC)O[C....
89 6HP0 Ki = 470 nM GJT C17 H26 N4 O5 CCC(CC)O[C....
90 3TI6 ic50 = 0.54 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
91 3TI3 ic50 = 1.83 nM LNV C13 H22 N4 O7 [H]/N=C(N)....
92 3TI5 ic50 = 1.11 nM ZMR C12 H20 N4 O7 [H]/N=C(N)....
93 3CL0 Ki = 84.8 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
94 4B7R Ki = 0.23 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
95 3TI4 ic50 = 947 nM LVO C21 H36 N4 O8 [H]/N=C(N)....
96 2HTY - NAG C8 H15 N O6 CC(=O)N[C@....
97 5NWE Kd = 13200 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
98 3CKZ Ki = 0.19 nM ZMR C12 H20 N4 O7 [H]/N=C(N)....
99 5NZN Ki = 220000 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
100 3B7E - ZMR C12 H20 N4 O7 [H]/N=C(N)....
101 4CPN - ZMR C12 H20 N4 O7 [H]/N=C(N)....
102 4CPY Ki = 491.35 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
103 4CPZ Ki = 20.85 nM ZMR C12 H20 N4 O7 [H]/N=C(N)....
104 4B7J Ki = 11.1 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
105 4QN7 ic50 = 0.84 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
106 3TIC ic50 = 1.36 nM ZMR C12 H20 N4 O7 [H]/N=C(N)....
107 3TIA ic50 = 3.12 nM LNV C13 H22 N4 O7 [H]/N=C(N)....
108 3TIB ic50 = 129 nM LVO C21 H36 N4 O8 [H]/N=C(N)....
109 4HZZ ic50 = 8.31 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
110 4I00 - ZMR C12 H20 N4 O7 [H]/N=C(N)....
111 4HZW ic50 = 1.31 nM LNV C13 H22 N4 O7 [H]/N=C(N)....
112 4HZX ic50 = 0.5 nM G39 C14 H24 N2 O4 CCC(CC)O[C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DAN; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 DAN 1 1
2 9AM 0.767857 0.913043
3 GC9 0.754386 0.933333
4 4AM 0.661017 0.913043
5 ZMR 0.615385 0.792453
6 KFN 0.542373 0.704545
7 49A 0.507692 0.87234
8 0HX 0.454545 0.75
9 RP6 0.452055 0.934783
10 LNV 0.434211 0.701754
11 FSI 0.408451 0.82
12 SLB 0.4 0.911111
13 SIA 0.4 0.911111
Similar Ligands (3D)
Ligand no: 1; Ligand: DAN; Similar ligands found: 52
No: Ligand Similarity coefficient
1 DF4 0.9792
2 EQP 0.9783
3 E3M 0.9765
4 G28 0.9670
5 AXP 0.9657
6 NGE 0.9527
7 SFJ 0.9483
8 NGC 0.9350
9 2H8 0.9236
10 MNA 0.9230
11 9GW 0.9201
12 G39 0.9193
13 ST4 0.9184
14 42D 0.9176
15 ST5 0.9150
16 9GT 0.9105
17 SIA CMO 0.9051
18 18D 0.9030
19 MN0 0.9010
20 GOH 0.9001
21 9GQ 0.8971
22 9GN 0.8954
23 ST6 0.8953
24 SKD 0.8936
25 R2D 0.8931
26 9GZ 0.8929
27 5M8 0.8848
28 NIM 0.8848
29 NG1 0.8783
30 KDM 0.8755
31 KB8 0.8750
32 GYG 0.8720
33 FID 0.8714
34 FIR 0.8704
35 A0O 0.8700
36 CNP 0.8698
37 KDN 0.8670
38 3YW 0.8654
39 JT2 0.8647
40 3E2 0.8643
41 JUO 0.8627
42 ST1 0.8622
43 FIS 0.8610
44 G20 0.8608
45 U2P 0.8604
46 0L9 0.8587
47 53Q 0.8567
48 3N4 0.8564
49 GNT 0.8564
50 ET 0.8550
51 KLB 0.8543
52 SNG 0.8532
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3K37; Ligand: BCZ; 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: 3k37.bio2) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3K37; Ligand: BCZ; 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: 3k37.bio2) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3K37; Ligand: BCZ; 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: 3k37.bio2) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3K37; Ligand: BCZ; 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: 3k37.bio2) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3K37; Ligand: BCZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3k37.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3K37; Ligand: BCZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3k37.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3K37; Ligand: BCZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3k37.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3K37; Ligand: BCZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3k37.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
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