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Receptor
PDB id Resolution Class Description Source Keywords
1E8U 2 Å EC: 3.2.1.18 STRUCTURE OF THE MULTIFUNCTIONAL PARAMYXOVIRUS HEMAGGLUTININ NEURAMINIDASE NEWCASTLE DISEASE VIRUS SIALIDASE NEURAMINIDASE HYDROLASE HEMAGGLUTININ
Ref.: CRYSTAL STRUCTURE OF THE MULTIFUNCTIONAL PARAMYXOVI HEMAGGLUTININ-NEURAMINIDASE NAT.STRUCT.BIOL. V. 7 1068 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:1002;
B:1003;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
NAG A:1571;
A:1572;
A:1573;
B:1574;
B:1575;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
SLB A:1570;
B:1573;
Valid;
Valid;
none;
none;
submit data
309.27 C11 H19 N O9 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1USR 2 Å EC: 3.2.1.18 NEWCASTLE DISEASE VIRUS HEMAGGLUTININ-NEURAMINIDASE: EVIDENCE FOR A SECOND SIALIC ACID BINDING SITE AND I MPLICATIONS FOR FUSION NEWCASTLE DISEASE VIRUS HYDROLASE SIALIDASE NEURAMINIDASE HEMAGGLUTININ-NEURAMINIDASE HEMAGGLUTININ GLYCOPROTEIN
Ref.: SECOND SIALIC ACID BINDING SITE IN NEWCASTLE DISEASE VIRUS HEMAGGLUTININ-NEURAMINIDASE: IMPLICATIONS FOR FUSION J.VIROL. V. 78 3733 2004
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 1E8V - DAN C11 H17 N O8 CC(=O)N[C@....
2 1USR - DAN C11 H17 N O8 CC(=O)N[C@....
3 1E8U - NAG C8 H15 N O6 CC(=O)N[C@....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 1E8V - DAN C11 H17 N O8 CC(=O)N[C@....
2 1USR - DAN C11 H17 N O8 CC(=O)N[C@....
3 1E8U - NAG C8 H15 N O6 CC(=O)N[C@....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 1E8V - DAN C11 H17 N O8 CC(=O)N[C@....
2 1USR - DAN C11 H17 N O8 CC(=O)N[C@....
3 1E8U - NAG C8 H15 N O6 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAG; Similar ligands found: 105
No: Ligand ECFP6 Tc MDL keys Tc
1 NGA 1 1
2 NAG 1 1
3 A2G 1 1
4 BM3 1 1
5 HSQ 1 1
6 NDG 1 1
7 BGN 0.638298 0.888889
8 SIZ 0.630435 0.906977
9 YX1 0.625 0.65
10 STZ 0.612245 0.65
11 4QY 0.591837 0.735849
12 BMX 0.591837 0.735849
13 16G 0.591837 0.735849
14 9C1 0.58 0.886364
15 SNG 0.5625 0.866667
16 NGS 0.54902 0.661017
17 NDG NAG 0.54386 0.833333
18 CBS 0.54386 0.833333
19 NAG GDL 0.54386 0.833333
20 CBS CBS 0.54386 0.833333
21 ASG 0.538462 0.661017
22 BG8 0.537037 0.906977
23 MAG 0.530612 0.909091
24 2F8 0.530612 0.909091
25 NDG GAL 0.517857 0.888889
26 NLC 0.517857 0.888889
27 GAL NDG 0.517857 0.888889
28 NAG A2G 0.517241 0.833333
29 4V5 0.517241 0.829787
30 NAG NGA 0.517241 0.833333
31 4UZ 0.508475 0.808511
32 NAG NAG NAG NAG NDG 0.508197 0.816327
33 NDG NAG NAG NAG 0.508197 0.816327
34 NAG NAG NDG 0.508197 0.816327
35 NAG NAG NDG NAG 0.508197 0.816327
36 CTO 0.508197 0.816327
37 NDG NAG NAG NDG 0.508197 0.816327
38 NAG NAG NAG NDG 0.508197 0.816327
39 NDG NAG NAG 0.508197 0.816327
40 NAG NAG NAG NAG NAG 0.508197 0.816327
41 NAG NAG NAG NAG NAG NAG 0.508197 0.816327
42 NAG NAG NAG NAG NAG NAG NAG NAG 0.508197 0.816327
43 MQG 0.5 0.698113
44 NBG 0.5 0.951219
45 GAL NGA 0.491228 0.888889
46 A2G GAL 0.491228 0.888889
47 GAL A2G 0.491228 0.888889
48 AMU 0.490909 0.930233
49 NG1 0.490566 0.754717
50 GN1 0.490566 0.754717
51 NAG GAL 0.474576 0.888889
52 GAL NAG 0.474576 0.888889
53 NAG FUC 0.474576 0.866667
54 NAG GAL NAG 0.455882 0.833333
55 3YW 0.448276 0.930233
56 GLA GAL NAG 0.446154 0.888889
57 MAN BMA NAG 0.446154 0.888889
58 NGA GAL 0.428571 0.869565
59 FUC GAL NAG 0.426471 0.869565
60 GAL NAG FUC 0.426471 0.869565
61 DR2 0.426471 0.869565
62 NAG GAL FUC 0.426471 0.869565
63 NDG GAL FUC 0.426471 0.869565
64 FUC GAL NDG 0.426471 0.869565
65 FUL GAL NAG 0.426471 0.869565
66 G6S NAG 0.426471 0.645161
67 TNR 0.42623 0.833333
68 GYU 0.42623 0.740741
69 GAL NGA A2G 0.424242 0.833333
70 NAG BDP 0.421875 0.851064
71 NAG MBG 0.419355 0.851064
72 NGA GAL BGC 0.41791 0.888889
73 NAG NDG 0.415385 0.784314
74 NAG NAG 0.415385 0.784314
75 AZC 0.415094 0.795918
76 SN5 SN5 0.412698 0.705882
77 A2G MBG 0.412698 0.851064
78 MBG A2G 0.412698 0.851064
79 HS2 0.411765 0.8125
80 5AX 0.411765 0.866667
81 NAG MAN BMA 0.411765 0.888889
82 6ZC 0.409091 0.655738
83 LEC 0.409091 0.655738
84 TCG 0.408451 0.689655
85 GAL BGC NAG GAL 0.408451 0.888889
86 NAG MAN 0.40625 0.851064
87 WOO 0.404762 0.7
88 MAN 0.404762 0.7
89 GAL 0.404762 0.7
90 BGC 0.404762 0.7
91 BMA 0.404762 0.7
92 GLA 0.404762 0.7
93 ALL 0.404762 0.7
94 GLC 0.404762 0.7
95 GXL 0.404762 0.7
96 GIV 0.404762 0.7
97 NAG AMU 0.402778 0.8
98 NAG MUB 0.402778 0.8
99 NAG A2G GAL 0.402778 0.833333
100 A2G GAL FUC 0.4 0.869565
101 FUC GLA A2G 0.4 0.869565
102 DR3 0.4 0.869565
103 A2G GLA FUC 0.4 0.869565
104 NGA GAL FUC 0.4 0.869565
105 FUC GAL A2G 0.4 0.869565
Ligand no: 2; Ligand: SLB; 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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1USR; Ligand: SIA WIA; Similar sites found with APoc: 56
This union binding pocket(no: 1) in the query (biounit: 1usr.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 5W8Q BU4 1.28205
2 4B2Z P5S 1.33929
3 1V2X SAM 1.54639
4 4CZG ADP 1.72414
5 4BV6 FAD 1.98238
6 1UH4 GLC 2.20264
7 1DL5 SAH 2.52366
8 1O9J NAD 2.64317
9 4CNG SAH 2.7451
10 3B6O TMP 2.83401
11 3B6R CRN 2.88714
12 4UCI ADN 2.89157
13 3WR7 COA 2.94118
14 1A8P FAD 3.10078
15 1GUZ NAD 3.22581
16 3O7B SAH 3.30396
17 3AIA SAM 3.31754
18 3KLJ FAD 3.37662
19 1XCL SAH 3.40426
20 3DLG GWE 3.52423
21 5GS9 ARG 4.1543
22 5H5F SAM 4.2735
23 2ISJ FMN 4.34783
24 3AB4 LYS 4.49438
25 4CNE SAH 4.49438
26 9LDT NAD 4.51807
27 4EU7 COA 4.62555
28 4EU7 CIT 4.62555
29 4U9U FAD 4.62633
30 2G7C GLA GAL NAG 4.70588
31 3OII SAH 4.74308
32 4X7R UDP 4.84582
33 4X7R 3YW 4.84582
34 3ETG NDP 5.28634
35 3IQE H4M 5.30035
36 3CZ7 ACO 5.49451
37 2NGR AF3 5.55556
38 1RZM E4P 5.91716
39 2GJP MAL 5.94714
40 2RC5 FAD 6.05096
41 5O96 SAM 6.12245
42 1BKJ FMN 6.25
43 1L6O SER LEU LYS LEU MET THR THR VAL 6.31579
44 5TWJ SAM 6.79012
45 4GK9 MAN BMA MAN MAN MAN 7.16846
46 4MCC 21X 7.31707
47 3RS8 APR 7.37052
48 3H8C NSZ 7.72727
49 1DZK PRZ 8.28025
50 3EFS BTN 8.58369
51 5O1I 9GH 8.6758
52 2ZE7 AMP 9.88142
53 5JE8 NAD 10.2649
54 3D36 ADP 17.3913
55 1JYQ MAZ PTR PTM ASN 19.7917
56 1MHW BP4 CYS DAR TYR PEA 21.4286
Pocket No.: 2; Query (leader) PDB : 1USR; Ligand: DAN; Similar sites found with APoc: 12
This union binding pocket(no: 2) in the query (biounit: 1usr.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1FDQ HXA None
2 4HZX G39 1.54639
3 4DI8 0GZ 1.9802
4 4DI8 0GY 1.9802
5 4GZP G39 3.30789
6 4B7J G39 3.74449
7 2YFT DQR 4.18502
8 3TIC ZMR 4.40529
9 4WA4 G39 4.63918
10 4QN7 G39 4.87179
11 4QN6 LNV 5.11509
12 5KD6 6C7 5.2506
Pocket No.: 3; Query (leader) PDB : 1USR; Ligand: DAN; Similar sites found with APoc: 5
This union binding pocket(no: 3) in the query (biounit: 1usr.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 4HMT NNV 3.11111
2 4HMT FMN 3.11111
3 5URY PAM 6.16438
4 2ZRU FMN 6.25
5 1YRO UDP 6.50407
Pocket No.: 4; Query (leader) PDB : 1USR; Ligand: NDG; 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: 1usr.bio1) has 3 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1USR; Ligand: NDG; 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: 1usr.bio1) has 3 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1USR; Ligand: SIA; Similar sites found with APoc: 57
This union binding pocket(no: 6) in the query (biounit: 1usr.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 4B2Z P5S 1.33929
2 5MQ6 NDP 1.54185
3 4CZG ADP 1.72414
4 2BSA NAP 1.9802
5 2BSA FAD 1.9802
6 4BV6 FAD 1.98238
7 2VL8 CTS 2.20264
8 3N2S FMN 2.40964
9 3OCZ SRA 2.42291
10 4TTS 6DD 2.51572
11 1DL5 SAH 2.52366
12 1VDC FAD 2.7027
13 3B6O TMP 2.83401
14 4UCI ADN 2.89157
15 3WR7 COA 2.94118
16 1A8P FAD 3.10078
17 3O7B SAH 3.30396
18 3AIA SAM 3.31754
19 1XCL SAH 3.40426
20 2A92 NAI 3.42679
21 2TPI ILE VAL 3.49345
22 5HDJ FMN 3.50195
23 3DLG GWE 3.52423
24 3BBH SFG 3.90244
25 5GS9 ARG 4.1543
26 2ISJ FMN 4.34783
27 3AB4 LYS 4.49438
28 1NF3 GNP 4.61538
29 4EU7 COA 4.62555
30 4EU7 CIT 4.62555
31 4U9U FAD 4.62633
32 2G7C GLA GAL NAG 4.70588
33 4X7R UDP 4.84582
34 4X7R 3YW 4.84582
35 3ITJ FAD 5.02959
36 3CZ7 ACO 5.49451
37 1QY1 PRZ 5.74713
38 1RZM E4P 5.91716
39 1BKJ FMN 6.25
40 1L6O SER LEU LYS LEU MET THR THR VAL 6.31579
41 3CV6 NAP 6.50155
42 5TWJ SAM 6.79012
43 4MCC 21X 7.31707
44 3RS8 APR 7.37052
45 1DZK PRZ 8.28025
46 5O1I 9GH 8.6758
47 2FNA ADP 8.96359
48 2ZE7 AMP 9.88142
49 5JE8 NAD 10.2649
50 6EMU SAM 11.1675
51 1KQB FMN 11.5207
52 1KQB BEZ 11.5207
53 1ICV FMN 13.8249
54 3DCM SAM 16.6667
55 3D36 ADP 17.3913
56 1JYQ MAZ PTR PTM ASN 19.7917
57 1MHW BP4 CYS DAR TYR PEA 21.4286
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