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 199 families.
1 1NC2 - DOE C27 H41 N5 O10 S c1cc(ccc1C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 1NC4 - DOF C23 H33 N5 O10 c1cc(ccc1C....
2 1NC2 - DOE C27 H41 N5 O10 S c1cc(ccc1C....
3 5MES ic50 = 0.045 uM 7LT C44 H49 Cl2 N5 O4 CN1CCCN[C@....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 3U7Y - FLC C6 H5 O7 C(C(=O)[O-....
2 1NC4 - DOF C23 H33 N5 O10 c1cc(ccc1C....
3 5DS8 - GLY 5CT GLY ALA n/a n/a
4 5DRN - 5CT C10 H23 N3 O3 C(CCNC[C@H....
5 3KDM Kd = 0.1 uM TES C19 H28 O2 C[C@]12CC[....
6 1QKZ - ALA ASN GLY GLY ALA SER GLY GLN VAL LYS n/a n/a
7 1NC2 - DOE C27 H41 N5 O10 S c1cc(ccc1C....
8 2HVK - TBA C16 H36 N CCCC[N+](C....
9 5DUB - GLY 5GG GLY ALA n/a n/a
10 5MES ic50 = 0.045 uM 7LT C44 H49 Cl2 N5 O4 CN1CCCN[C@....
11 1FE8 - NAG C8 H15 N O6 CC(=O)N[C@....
12 3LEV - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
13 5T85 - 44G C18 H35 O10 P CCCCCC(=O)....
14 1E4X Kd = 25 nM VAL VAL SER HIS PHE ASN ASP n/a n/a
15 4MA7 - P2Z C17 H20 N2 S CN(C)CCCN1....
16 4MA8 - Z80 C17 H19 Cl N2 S CN(C)CCCN1....
17 4DVR - 0LY C17 H24 Br N3 O2 CC1(CC(CC(....
18 4UUJ - XA7 C24 H52 N CCCCCC[N+]....
19 2DWE - TBA C16 H36 N CCCC[N+](C....
20 3PGF - GLC GLC n/a n/a
21 1MJJ Kd = 1.83 nM HAL C23 H29 N2 O7 P c1ccc(cc1)....
Polypharmacology
Similar Ligands
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 Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1NC2; Ligand: DOE; Similar sites found: 11
This union binding pocket(no: 1) in the query (biounit: 1nc2.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5XDT MB3 0.04194 0.40687 1.94805
2 1ZDT PEF 0.01865 0.41801 2.07469
3 4XFR CIT 0.001828 0.41817 3.16742
4 4XG0 CIT 0.003556 0.43115 3.25581
5 4Q4K FMN 0.03694 0.40238 4.0724
6 4Q0L V14 0.02867 0.40683 4.18605
7 4YNU FAD 0.03575 0.42166 4.97738
8 1Y52 BTN 0.03241 0.42108 5.55556
9 2E0N SAH 0.01686 0.40742 5.88235
10 2C4I BTN 0.01839 0.40509 6.78733
11 1KKR 2AS 0.01047 0.40242 6.97674
Pocket No.: 2; Query (leader) PDB : 1NC2; Ligand: DOE; Similar sites found: 21
This union binding pocket(no: 2) in the query (biounit: 1nc2.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UPR 4IP 0.008766 0.40099 1.62602
2 2QZZ NAP 0.04476 0.41047 1.86047
3 2QZZ EMF 0.0464 0.41047 1.86047
4 5XDT GDP 0.03184 0.40698 1.94805
5 5T2Z 017 0.03514 0.40588 3.0303
6 3FSM 2NC 0.03211 0.41437 3.44828
7 5E1M PRO PRO LYS ARG ILE ALA 0.03707 0.40783 3.61991
8 5E1M SAH 0.03707 0.40783 3.61991
9 5VC5 96M 0.01666 0.42088 4.0724
10 5V49 8WA 0.03003 0.41647 4.18605
11 1QX4 FAD 0.02863 0.41764 4.65116
12 5N2I NAP 0.02766 0.40314 5.5814
13 3P8N L4T 0.03335 0.40232 5.91398
14 3C1O NAP 0.03178 0.40418 8.59729
15 1PJS SAH 0.02121 0.40344 8.83721
16 5X1M DHB 0.03802 0.40141 8.83721
17 2WSB NAD 0.03604 0.41337 10.2326
18 2UZH CDP 0.02392 0.40073 10.303
19 2VHJ ADP 0.03216 0.40007 12.093
20 2A42 ATP 0.02745 0.40223 12.5581
21 1U1B PAX 0.04917 0.40026 14.5161
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