Receptor
PDB id Resolution Class Description Source Keywords
5WIV 2.14 Å NON-ENZYME: SIGNAL_HORMONE STRUCTURE OF THE SODIUM-BOUND HUMAN D4 DOPAMINE RECEPTOR IN WITH NEMONAPRIDE HOMO SAPIENS, ESCHERICHIA COLI GPCR DOPAMINE RECEPTOR ANTAGONIST SODIUM SIGNALING PROTEANTAGONIST COMPLEX
Ref.: D4 DOPAMINE RECEPTOR HIGH-RESOLUTION STRUCTURES ENA DISCOVERY OF SELECTIVE AGONISTS. SCIENCE V. 358 381 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OLA A:1214;
A:1209;
A:1207;
A:1208;
A:1213;
A:1211;
A:1212;
A:1210;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
282.461 C18 H34 O2 CCCCC...
PO4 A:1203;
A:1206;
A:1202;
A:1205;
A:1204;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
94.971 O4 P [O-]P...
PEG A:1217;
A:1222;
A:1218;
A:1219;
A:1215;
A:1216;
A:1223;
A:1220;
A:1221;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
106.12 C4 H10 O3 C(COC...
NA A:1224;
 Part of Protein;
 none;
 submit data
22.99 Na [Na+]
AQD A:1201;
 Valid;
 none;
 submit data
387.903 C21 H26 Cl N3 O2 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5WIU 1.96 Å NON-ENZYME: SIGNAL_HORMONE STRUCTURE OF THE HUMAN D4 DOPAMINE RECEPTOR IN COMPLEX WITH NEMONAPRIDE HOMO SAPIENS, ESCHERICHIA COLI GPCR DOPAMINE RECEPTOR ANTAGONIST SODIUM SIGNALING PROTEANTAGONIST COMPLEX
Ref.: D4 DOPAMINE RECEPTOR HIGH-RESOLUTION STRUCTURES ENA DISCOVERY OF SELECTIVE AGONISTS. SCIENCE V. 358 381 2017
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 5WIU - AQD C21 H26 Cl N3 O2 C[C@@H]1[C....
2 5WIV - AQD C21 H26 Cl N3 O2 C[C@@H]1[C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 5WIU - AQD C21 H26 Cl N3 O2 C[C@@H]1[C....
2 5WIV - AQD C21 H26 Cl N3 O2 C[C@@H]1[C....
50% Homology Family (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 5WIU - AQD C21 H26 Cl N3 O2 C[C@@H]1[C....
2 5WIV - AQD C21 H26 Cl N3 O2 C[C@@H]1[C....
3 5IU7 Ki = 1.1 nM 6DY C21 H24 N8 O c1ccc(cc1)....
4 6ZDV - QGW C19 H19 N O4 S CCCc1cc2c(....
5 5K2C - ZMA C16 H15 N7 O2 c1cc(oc1)c....
6 4EIY - ZMA C16 H15 N7 O2 c1cc(oc1)c....
7 6JZH - ZMA C16 H15 N7 O2 c1cc(oc1)c....
8 6LPJ - ZMA C16 H15 N7 O2 c1cc(oc1)c....
9 5K2B - ZMA C16 H15 N7 O2 c1cc(oc1)c....
10 5IUA Ki = 1.5 nM 6DX C21 H25 N9 O c1ccc(cc1)....
11 6LPK - ZMA C16 H15 N7 O2 c1cc(oc1)c....
12 5OLV Kd = 320 nM 9Y2 C16 H17 F2 N3 O2 S CC(C)(C)CC....
13 5IU4 Ki = 0.53 nM ZMA C16 H15 N7 O2 c1cc(oc1)c....
14 6PS7 - ZMA C16 H15 N7 O2 c1cc(oc1)c....
15 6LPL - ZMA C16 H15 N7 O2 c1cc(oc1)c....
16 5OM1 Kd = 250 pM T4E C15 H11 Cl N4 O c1ccc(cc1)....
17 5IUB Ki = 0.35 nM 6DV C20 H21 F2 N9 O c1cc(oc1)c....
18 6ZDR - QGE C18 H17 N O4 S CCCc1cc2c(....
19 5K2D - ZMA C16 H15 N7 O2 c1cc(oc1)c....
20 5VRA - ZMA C16 H15 N7 O2 c1cc(oc1)c....
21 5OM4 Kd = 250 pM T4E C15 H11 Cl N4 O c1ccc(cc1)....
22 5IU8 Ki = 18 nM 6DZ C15 H21 N9 O CN1CCN(CC1....
23 5MZP - CFF C8 H10 N4 O2 Cn1cnc2c1C....
24 5MZJ - TEP C7 H8 N4 O2 CN1c2c([nH....
25 5OLG Kd = 2.5 nM ZMA C16 H15 N7 O2 c1cc(oc1)c....
26 5K2A - ZMA C16 H15 N7 O2 c1cc(oc1)c....
27 5OLZ Kd = 250 pM T4E C15 H11 Cl N4 O c1ccc(cc1)....
28 4PXZ - 6AD C11 H17 N5 O10 P2 S CSc1nc(c2c....
29 5ZKC Kd = 6.4 nM 3C0 C18 H24 N O4 C[N+]1([C@....
30 5YC8 Kd = 6.4 nM 3C0 C18 H24 N O4 C[N+]1([C@....
31 6RZ7 - KNW C30 H30 Cl F N2 O7 c1cc(c2c(c....
32 6RZ6 - KNW C30 H30 Cl F N2 O7 c1cc(c2c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AQD; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 AQD 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: AQD; 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 : 5WIU; Ligand: AQD; 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: 5wiu.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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