Receptor
PDB id Resolution Class Description Source Keywords
1NC2 2.1 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF MONOCLONAL ANTIBODY 2D12.5 FAB COMPLEXE DOTA MUS MUSCULUS ANTIBODY-DOTA COMPLEX RARE EARTH DOTA METAL CHELATE YTTRGAMMA TURN N-LINKED GLYCOSYLATION IMMUNE SYSTEM
Ref.: CRYSTAL STRUCTURES OF TWO COMPLEXES OF THE RARE-EARTH-DOTA-BINDING ANTIBODY 2D12.5: LIGAND GEN FROM A CHIRAL SYSTEM. J.AM.CHEM.SOC. V. 125 15039 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:504;
C:505;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
DOE B:500;
D:501;
Valid;
Valid;
none;
none;
submit data
627.707 C27 H41 N5 O10 S c1cc(...
NAG D:400;
Part of Protein;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
YT3 B:502;
D:503;
Invalid;
Invalid;
none;
none;
submit data
88.906 Y [Y+3]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1NC2 2.1 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF MONOCLONAL ANTIBODY 2D12.5 FAB COMPLEXE DOTA MUS MUSCULUS ANTIBODY-DOTA COMPLEX RARE EARTH DOTA METAL CHELATE YTTRGAMMA TURN N-LINKED GLYCOSYLATION IMMUNE SYSTEM
Ref.: CRYSTAL STRUCTURES OF TWO COMPLEXES OF THE RARE-EARTH-DOTA-BINDING ANTIBODY 2D12.5: LIGAND GEN FROM A CHIRAL SYSTEM. J.AM.CHEM.SOC. V. 125 15039 2003
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 1NC2 - DOE C27 H41 N5 O10 S c1cc(ccc1C....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 1NC4 - DOF C23 H33 N5 O10 c1cc(ccc1C....
2 1NC2 - DOE C27 H41 N5 O10 S c1cc(ccc1C....
3 5MES Kd = 0.34 uM 7LT C44 H49 Cl2 N5 O4 CN1CCCN[C@....
4 6FS0 Kd = 0.00017 uM E4W C35 H34 Cl N5 O3 S2 Cc1c-2c(nn....
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: DOE; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 DOE 1 1
2 DOF 0.578313 0.725806
Similar Ligands (3D)
Ligand no: 1; Ligand: DOE; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1NC2; Ligand: DOE; 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: 1nc2.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1NC2; Ligand: DOE; 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: 1nc2.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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