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Receptor
PDB id Resolution Class Description Source Keywords
3CL5 1.8 Å EC: 3.1.1.53 STRUCTURE OF CORONAVIRUS HEMAGGLUTININ-ESTERASE IN COMPLEX W DIACETYL SIALIC ACID BOVINE CORONAVIRUS SGNH-HYDROLASE FOLD SWISS ROLL ENVELOPE PROTEIN GLYCOPROTHEMAGGLUTININ MEMBRANE TRANSMEMBRANE VIRION HYDROLASE
Ref.: STRUCTURE OF CORONAVIRUS HEMAGGLUTININ-ESTERASE OFF INSIGHT INTO CORONA AND INFLUENZA VIRUS EVOLUTION. PROC.NATL.ACAD.SCI.USA V. 105 9065 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACY A:2001;
Invalid;
none;
submit data
60.052 C2 H4 O2 CC(=O...
K A:2;
Part of Protein;
none;
submit data
39.098 K [K+]
NAG A:1961;
A:2520;
A:2521;
A:2523;
A:2527;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG A:2525;
Invalid;
none;
submit data
408.404 n/a O=C(N...
SIO A:1;
Valid;
none;
submit data
407.37 C16 H25 N O11 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3CL5 1.8 Å EC: 3.1.1.53 STRUCTURE OF CORONAVIRUS HEMAGGLUTININ-ESTERASE IN COMPLEX W DIACETYL SIALIC ACID BOVINE CORONAVIRUS SGNH-HYDROLASE FOLD SWISS ROLL ENVELOPE PROTEIN GLYCOPROTHEMAGGLUTININ MEMBRANE TRANSMEMBRANE VIRION HYDROLASE
Ref.: STRUCTURE OF CORONAVIRUS HEMAGGLUTININ-ESTERASE OFF INSIGHT INTO CORONA AND INFLUENZA VIRUS EVOLUTION. PROC.NATL.ACAD.SCI.USA V. 105 9065 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3CL5 - SIO C16 H25 N O11 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 2 families.
1 4C7W - SIO C16 H25 N O11 CC(=O)N[C@....
2 5JIL - 6KL C14 H24 N2 O9 CC(=O)N[C@....
3 3CL5 - SIO C16 H25 N O11 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 2 families.
1 4C7W - SIO C16 H25 N O11 CC(=O)N[C@....
2 5JIL - 6KL C14 H24 N2 O9 CC(=O)N[C@....
3 3CL5 - SIO C16 H25 N O11 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SIO; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 SIO 1 1
2 79J 0.519481 0.918367
3 MNA 0.467532 0.959184
4 6KL 0.461538 0.903846
5 SID 0.428571 0.92
6 NXD 0.418605 0.851852
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3CL5; Ligand: SIO; Similar sites found with APoc: 78
This union binding pocket(no: 1) in the query (biounit: 3cl5.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 3HAD NAD 0.974026
2 1M13 HYF 1.58228
3 5G09 6DF 1.85676
4 2RDT 2RD 1.85676
5 2RDT FMN 1.85676
6 2J8Z NAP 1.9774
7 4DVE BTN 2.0202
8 3CW9 AMP 2.12202
9 4HMT NNV 2.22222
10 4HMT FMN 2.22222
11 1OVD FMN 2.2508
12 1OVD ORO 2.2508
13 5NKB 8ZT 2.28758
14 2XVD AS6 2.31788
15 6C3C EJ1 2.38727
16 5XFV FMN 2.39521
17 4A3U FMN 2.51397
18 4I4Z 2NE 2.54545
19 1TB3 FMN 2.55682
20 4TWP AXI 2.58303
21 2ZMF CMP 2.6455
22 4YBN FAD 2.67857
23 4P86 5GP 2.73224
24 3RG9 NDP 2.91667
25 3RG9 WRA 2.91667
26 1P4C FMN 2.91777
27 4YDD MD1 3.003
28 4YDD MGD 3.003
29 1OZH HE3 3.00353
30 3W68 VIV 3.00752
31 2EV9 SKM 3.04183
32 3VHE 42Q 3.06407
33 2C42 PYR 3.18302
34 2C42 TPP 3.18302
35 1T7Q COA 3.18302
36 1T7Q 152 3.18302
37 2DVZ GLU 3.18471
38 5HPZ 68G 3.35196
39 1T5B FMN 3.48259
40 3G5D 1N1 3.4965
41 2BKK ADP 3.5503
42 5W10 CMP 3.58974
43 3FXU TSU 3.60656
44 1KBI PYR 3.71353
45 1KBI FMN 3.71353
46 1KBJ FMN 3.71353
47 1QK3 5GP 3.86266
48 4R81 FMN 3.8835
49 1N0U SO1 3.97878
50 3TAY MN0 4.29448
51 3NYQ AMP 4.50928
52 5KJU 6TO 4.50928
53 3VCY UD1 4.50928
54 5LYH 7B8 4.66321
55 4IAE 1DX 4.7619
56 4QVB F42 4.7619
57 4B2G V1N 4.77454
58 3KPB SAM 4.91803
59 4WKB TDI 5.32787
60 4ZE0 VOR 5.38033
61 5KOD AMP 5.57029
62 1VBJ NAP 5.69395
63 2F99 AKV 5.88235
64 4YHO 4CC 5.93607
65 5DEX 5E0 6.00707
66 4EPM AMP 6.1008
67 5NWD 9C8 6.80628
68 1GSA GSH 7.91139
69 1AL8 DHP 8.07799
70 1AL8 FMN 8.07799
71 1TOX NAD 8.22281
72 4TMN 0PK 8.5443
73 3PP0 03Q 9.1716
74 1EWY FAD 9.18367
75 5UR1 YY9 9.96785
76 2P4T NAP 11.2903
77 1T9M FMN 12.6168
78 5D9J 0N8 13.9037
Pocket No.: 2; Query (leader) PDB : 3CL5; Ligand: SIO; 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: 3cl5.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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