-->
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 208 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 1205 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@....
4 6FS0 Kd = 0.00017 uM E4W C35 H34 Cl N5 O3 S2 Cc1c-2c(nn....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 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 1NC2 - DOE C27 H41 N5 O10 S c1cc(ccc1C....
7 2HVK - TBA C16 H36 N CCCC[N+](C....
8 5DUB - GLY 5GG GLY ALA n/a n/a
9 5MES ic50 = 0.045 uM 7LT C44 H49 Cl2 N5 O4 CN1CCCN[C@....
10 6FS0 Kd = 0.00017 uM E4W C35 H34 Cl N5 O3 S2 Cc1c-2c(nn....
11 5BJZ - MAL C12 H22 O11 C([C@@H]1[....
12 3PGF - GLC GLC n/a n/a
13 1FE8 - NAG C8 H15 N O6 CC(=O)N[C@....
14 3LEV - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
15 1E4X Kd = 25 nM VAL VAL SER HIS PHE ASN ASP n/a n/a
16 4MA7 - P2Z C17 H20 N2 S CN(C)CCCN1....
17 4MA8 - Z80 C17 H19 Cl N2 S CN(C)CCCN1....
18 4DVR - 0LY C17 H24 Br N3 O2 CC1(CC(CC(....
19 4UUJ - XA7 C24 H52 N CCCCCC[N+]....
20 2DWE - TBA C16 H36 N CCCC[N+](C....
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 with APoc: 57
This union binding pocket(no: 1) in the query (biounit: 1nc2.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 5XDT MB3 1.94805
2 4QJR PIZ 2.04082
3 1ZDT PEF 2.07469
4 1BZY IMU 2.32558
5 3IHG FAD 2.7907
6 4XFR CIT 3.16742
7 4XG0 CIT 3.25581
8 5WQP NCA 3.4188
9 5E9G GLV 3.72093
10 5YJF SAH 3.72093
11 5YJF 8WO 3.72093
12 4PO2 ASN ARG LEU LEU LEU THR GLY 4.0724
13 1H5T DAU 4.0724
14 2PI8 NAG NAG NAG NAG NAG NAG 4.0724
15 4Q4K FMN 4.0724
16 3AB1 FAD 4.18605
17 6DUB SAH 4.52489
18 2DC1 NAD 4.52489
19 5XNC MTA 4.65116
20 1NJR XYL 4.65116
21 5N0O SAM 4.65116
22 4YNU FAD 4.97738
23 5AOV GLV 4.97738
24 6BR8 PGV 4.97738
25 5XET ME8 5.11628
26 2QBU SAH 5.11628
27 1Y52 BTN 5.55556
28 2XBK XBK 5.5814
29 4BCS BTN 5.6
30 6E0D XXX 5.88235
31 2E0N SAH 5.88235
32 2GBP BGC 6.04651
33 1MJT ITU 6.33484
34 4B7X NAP 6.54762
35 4YOI 4F4 6.78733
36 6EHH 2GE 6.81818
37 6B2M COA 6.97674
38 1KKR 2AS 6.97674
39 2C1Q BTN 7.14286
40 4ZUL UN1 7.23982
41 5KZD RCJ 7.44186
42 5B48 TDN 7.69231
43 5GSN NAP 8.1448
44 4D9C PMP 8.1448
45 1WBI BTN 8.52713
46 1XTT U5P 8.83721
47 3FGC FMN 9.76744
48 5B47 PYR 9.95475
49 2UZ2 BTN 11.3122
50 1G8K MGD 11.3122
51 1EZ0 NAP 12.2172
52 4PL8 ATP 12.5581
53 1TUF AZ1 14.0271
54 1IY8 NAD 14.8837
55 2Q8Z NUP 19.9095
56 2BVD ISX 19.9095
57 2ZFZ ARG 36.7089
Pocket No.: 2; Query (leader) PDB : 1NC2; Ligand: DOE; Similar sites found with APoc: 72
This union binding pocket(no: 2) in the query (biounit: 1nc2.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 1UPR 4IP 1.62602
2 2QZZ NAP 1.86047
3 2QZZ EMF 1.86047
4 5XDT GDP 1.94805
5 1R18 SAH 2.7907
6 1Q23 FUA 2.7907
7 1F5F DHT 2.92683
8 5T2Z 017 3.0303
9 1XTP SAI 3.16742
10 1KDK DHT 3.38983
11 3FSM 2NC 3.44828
12 4POW OP1 3.61991
13 5E1M SAH 3.61991
14 5E1M PRO PRO LYS ARG ILE ALA 3.61991
15 1X1Z BMP 3.72093
16 1LOR BMP 3.72093
17 2VJ8 HA2 4.0724
18 5VC5 96M 4.0724
19 5V49 8WA 4.18605
20 4ZFL 4NK 4.18605
21 1YP0 PEF 4.52489
22 2Y88 2ER 4.52489
23 1QX4 FAD 4.65116
24 5OC1 FAD 5.11628
25 4BUY F37 5.11628
26 4OAS 2SW 5.20833
27 3WBG 2AN 5.22876
28 4AUT FAD 5.42986
29 1FP2 HMO 5.42986
30 1R89 CTP 5.42986
31 1GCK ASP PLP 5.5814
32 1NYT NAP 5.5814
33 5N2I NAP 5.5814
34 4Q5M ROC 5.91133
35 3P8N L4T 5.91398
36 3I8P 840 6.04651
37 4WVB GLC 6.33484
38 4EI7 GDP 6.97674
39 4LWU 20U 7.05882
40 6H3O FAD 7.23982
41 3MN9 ATP 7.44186
42 3MN6 ATP 7.44186
43 3U4L ATP 7.85714
44 2DM6 IMN 7.90698
45 2DM6 NAP 7.90698
46 2HK9 NAP 7.90698
47 1O7Q UDP 8.59729
48 3C1O NAP 8.59729
49 1O7Q GAL NAG 8.59729
50 1PJS SAH 8.83721
51 5X1M THG 8.83721
52 5X1M DHB 8.83721
53 4EFH ADP 9.30233
54 5X9D 80F 9.95475
55 2F2H XTG 9.95475
56 6MJF SAH 10.2326
57 2WSB NAD 10.2326
58 2UZH CDP 10.303
59 3CIP ATP 10.6977
60 3KFL ME8 10.6977
61 1PVN MZP 11.3122
62 1G3M PCQ 11.7647
63 1G3M A3P 11.7647
64 6FE1 V14 12.2172
65 3U9Z ADP 12.5581
66 2D1K ATP 12.5581
67 2A42 ATP 12.5581
68 1KXP ATP 12.5581
69 4GNC ASO 14.4186
70 3FHQ BMA NGT MAN MAN 16.7421
71 1L6O SER LEU LYS LEU MET THR THR VAL 20
72 2PBD ATP 20.9302
APoc FAQ
Feedback