Receptor
PDB id Resolution Class Description Source Keywords
6pxh 2.3 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF MERS-COV S1-NTD BOUND WITH G2 FAB MIDDLE EAST RESPIRATORY SYNDROME-RELATCORONAVIRUS IMMUNE SYSTEM ANTIBODY FUSION GLYCOPROTEIN IMMUNE SYSTEM-PROTEIN COMPLEX
Ref.: STRUCTURAL DEFINITION OF A NEUTRALIZATION-SENSITIVE ON THE MERS-COV S1-NTD. CELL REP V. 28 3395 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG NAG BMA G:1;
E:1;
M:1;
F:1;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
570.545 n/a O=C(N...
NAG A:423;
A:410;
B:405;
B:415;
B:401;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
DHF B:419;
A:428;
 Valid;
Valid;
 none;
none;
 submit data
443.413 C19 H21 N7 O6 c1cc(...
SO4 C:302;
A:426;
H:301;
B:417;
B:416;
A:427;
A:425;
C:301;
B:418;
A:424;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
NAG NAG K:1;
N:1;
I:1;
P:1;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
408.404 n/a O=C(N...
NAG NAG BMA MAN MAN O:1;
 Invalid;
 none;
 submit data
n/a n/a
NAG NAG BMA MAN MAN MAN MAN MAN J:1;
 Invalid;
 none;
 submit data
n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6PXH 2.3 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF MERS-COV S1-NTD BOUND WITH G2 FAB MIDDLE EAST RESPIRATORY SYNDROME-RELATCORONAVIRUS IMMUNE SYSTEM ANTIBODY FUSION GLYCOPROTEIN IMMUNE SYSTEM-PROTEIN COMPLEX
Ref.: STRUCTURAL DEFINITION OF A NEUTRALIZATION-SENSITIVE ON THE MERS-COV S1-NTD. CELL REP V. 28 3395 2019
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6PXH - DHF C19 H21 N7 O6 c1cc(ccc1C....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 67 families.
1 6PXH - DHF C19 H21 N7 O6 c1cc(ccc1C....
2 6C5K Kd = 68.5 nM GP1 Z9M KDO KDO KDO n/a n/a
3 1QKZ - ALA ASN GLY GLY ALA SER GLY GLN VAL LYS n/a n/a
4 2HVK - TBA C16 H36 N CCCC[N+](C....
5 4MA7 - P2Z C17 H20 N2 S CN(C)CCCN1....
6 4UUJ - XA7 C24 H52 N CCCCCC[N+]....
7 6NFV - 1EM C26 H50 O5 CCCCCCCCCC....
8 6NFU - 1EM C26 H50 O5 CCCCCCCCCC....
9 2DWE - TBA C16 H36 N CCCC[N+](C....
10 1MJJ Kd = 1.83 nM HAL C23 H29 N2 O7 P c1ccc(cc1)....
50% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 3U7Y - FLC C6 H5 O7 C(C(=O)[O-....
2 1NC4 - DOF C23 H33 N5 O10 c1cc(ccc1C....
3 6PXH - DHF C19 H21 N7 O6 c1cc(ccc1C....
4 5DS8 - GLY 5CT GLY ALA n/a n/a
5 5DRN - 5CT C10 H23 N3 O3 C(CCNC[C@H....
6 6C5K Kd = 68.5 nM GP1 Z9M KDO KDO KDO n/a n/a
7 3KDM Kd = 0.1 uM TES C19 H28 O2 C[C@]12CC[....
8 1NC2 - DOE C27 H41 N5 O10 S c1cc(ccc1C....
9 2HVK - TBA C16 H36 N CCCC[N+](C....
10 5DUB - GLY 5GG GLY ALA n/a n/a
11 5MES Kd = 0.34 uM 7LT C44 H49 Cl2 N5 O4 CN1CCCN[C@....
12 6FS0 Kd = 0.00017 uM E4W C35 H34 Cl N5 O3 S2 Cc1c-2c(nn....
13 5BJZ - GLC GLC n/a n/a
14 3PGF - GLC GLC n/a n/a
15 1FE8 - NAG C8 H15 N O6 CC(=O)N[C@....
16 3LEV - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
17 1E4X Kd = 25 nM VAL VAL SER HIS PHE ASN ASP n/a n/a
18 4MA7 - P2Z C17 H20 N2 S CN(C)CCCN1....
19 4MA8 - Z80 C17 H19 Cl N2 S CN(C)CCCN1....
20 4DVR - 0LY C17 H24 Br N3 O2 CC1(CC(CC(....
21 4UUJ - XA7 C24 H52 N CCCCCC[N+]....
22 6NFV - 1EM C26 H50 O5 CCCCCCCCCC....
23 6NFU - 1EM C26 H50 O5 CCCCCCCCCC....
24 2DWE - TBA C16 H36 N CCCC[N+](C....
25 1MJJ Kd = 1.83 nM HAL C23 H29 N2 O7 P c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DHF; Similar ligands found: 26
No: Ligand ECFP6 Tc MDL keys Tc
1 DHF 1 1
2 DZF 0.544554 0.848485
3 FGD 0.535354 0.846154
4 FON 0.523364 0.926471
5 FOL 0.514563 0.863636
6 TLL 0.495575 0.863014
7 28Z 0.468468 0.838235
8 29C 0.468468 0.838235
9 29D 0.468468 0.838235
10 THG 0.462963 1
11 1YJ 0.462963 1
12 9L9 0.459184 0.892308
13 3TZ 0.455357 0.774648
14 MHF 0.455357 0.84
15 C2F 0.454545 0.887324
16 THF 0.454545 0.873239
17 21V 0.453704 0.910448
18 DDF 0.453704 0.910448
19 FFO 0.45045 0.926471
20 GUE 0.446429 0.875
21 83A 0.440367 0.826087
22 LYA 0.438095 0.782609
23 04J 0.424528 0.815385
24 TMF 0.412281 0.824324
25 3YA 0.405405 0.712329
26 CB3 0.403509 0.785714
Similar Ligands (3D)
Ligand no: 1; Ligand: DHF; Similar ligands found: 6
No: Ligand Similarity coefficient
1 GPB 0.9409
2 D16 0.9272
3 MTX 0.9249
4 MOT 0.9053
5 LY3 0.8951
6 GHW 0.8709
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6PXH; Ligand: DHF; 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: 6pxh.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6PXH; Ligand: DHF; 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: 6pxh.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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