Receptor
PDB id Resolution Class Description Source Keywords
1DQX 2.4 Å EC: 4.1.1.23 CRYSTAL STRUCTURE OF OROTIDINE 5'-PHOSPHATE DECARBOXYLASE CO 6-HYDROXYURIDINE 5'-PHOSPHATE (BMP) SACCHAROMYCES CEREVISIAE OROTIDINE 5-prime PHOSPHATE DECARBOXYLASE URIDINE 5-prime PHOSPHATE UM6-HYDROXYURIDINE 5-prime -PHOSPHATE BMP TIM BARREL LYASE
Ref.: ANATOMY OF A PROFICIENT ENZYME: THE STRUCTURE OF OR 5'-MONOPHOSPHATE DECARBOXYLASE IN THE PRESENCE AND OF A POTENTIAL TRANSITION STATE ANALOG. PROC.NATL.ACAD.SCI.USA V. 97 2011 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BMP A:601;
B:602;
C:603;
D:604;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 9 pM
340.181 C9 H13 N2 O10 P C1=C(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1DQX 2.4 Å EC: 4.1.1.23 CRYSTAL STRUCTURE OF OROTIDINE 5'-PHOSPHATE DECARBOXYLASE CO 6-HYDROXYURIDINE 5'-PHOSPHATE (BMP) SACCHAROMYCES CEREVISIAE OROTIDINE 5-prime PHOSPHATE DECARBOXYLASE URIDINE 5-prime PHOSPHATE UM6-HYDROXYURIDINE 5-prime -PHOSPHATE BMP TIM BARREL LYASE
Ref.: ANATOMY OF A PROFICIENT ENZYME: THE STRUCTURE OF OR 5'-MONOPHOSPHATE DECARBOXYLASE IN THE PRESENCE AND OF A POTENTIAL TRANSITION STATE ANALOG. PROC.NATL.ACAD.SCI.USA V. 97 2011 2000
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1DQX Ki = 9 pM BMP C9 H13 N2 O10 P C1=C(N(C(=....
2 3GDT - UP6 C8 H12 N3 O9 P C1=NN(C(=O....
3 3GDL - UP6 C8 H12 N3 O9 P C1=NN(C(=O....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1DQX Ki = 9 pM BMP C9 H13 N2 O10 P C1=C(N(C(=....
2 3GDT - UP6 C8 H12 N3 O9 P C1=NN(C(=O....
3 3GDL - UP6 C8 H12 N3 O9 P C1=NN(C(=O....
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3EWZ ic50 = 79 uM CNU C10 H12 N3 O9 P C1=C(C(=O)....
2 3EX2 ic50 ~ 200 uM 6CN C10 H12 N3 O9 P C1=C(N(C(=....
3 2QCG - 5BU C9 H12 Br N2 O9 P C1=C(C(=O)....
4 3MI2 Ki = 0.0000251 mM PFU C9 H14 N3 O9 P C([C@@H]1[....
5 3L0N ic50 = 1680 uM S5P C9 H13 N2 O9 P S C1=C(N(C(=....
6 2QCL - OMP C10 H13 N2 O11 P C1=C(N(C(=....
7 3L0K ic50 = 24 uM 6AU C11 H15 N2 O10 P CC(=O)C1=C....
8 3EWY - U5P C9 H13 N2 O9 P C1=CN(C(=O....
9 3EX1 - U5P C9 H13 N2 O9 P C1=CN(C(=O....
10 3EX4 - BMP C9 H13 N2 O10 P C1=C(N(C(=....
11 2QCF - 5FU C9 H12 F N2 O9 P C1=C(C(=O)....
12 2QCM - JW5 C10 H15 N2 O10 P C1=C(N(C(=....
13 2QCH - UMP C9 H13 N2 O8 P C1[C@@H]([....
14 3EWX - BMP C9 H13 N2 O10 P C1=C(N(C(=....
15 1DQX Ki = 9 pM BMP C9 H13 N2 O10 P C1=C(N(C(=....
16 3GDT - UP6 C8 H12 N3 O9 P C1=NN(C(=O....
17 3GDL - UP6 C8 H12 N3 O9 P C1=NN(C(=O....
18 4HKP - TKW C9 H14 N3 O9 P C1=C(C(=NC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BMP; Similar ligands found: 32
No: Ligand ECFP6 Tc MDL keys Tc
1 BMP 1 1
2 S5P 0.692308 0.943662
3 U6M 0.681818 0.955882
4 NUP 0.681818 0.971014
5 JW5 0.671642 0.942029
6 6AU 0.642857 0.955882
7 6CN 0.642857 0.928571
8 OMP 0.642857 0.955882
9 O7M 0.608108 0.928571
10 O7E 0.592105 0.928571
11 BMQ 0.573529 0.898551
12 FNU 0.534247 0.917808
13 U 0.513889 0.955224
14 UP6 0.513889 0.847222
15 U5P 0.513889 0.955224
16 8OP 0.5125 0.815789
17 8GM 0.4875 0.868421
18 H2U 0.479452 0.873239
19 5FU 0.466667 0.915493
20 5BU 0.454545 0.915493
21 2OM 0.448718 0.885714
22 CNU 0.4375 0.928571
23 TKW 0.417722 0.915493
24 H6Y 0.417582 0.828947
25 8OD 0.41573 0.828947
26 CAR 0.405063 0.901408
27 C5P 0.405063 0.901408
28 C 0.405063 0.901408
29 UTP 0.404762 0.970149
30 UDP 0.402439 0.970149
31 44P 0.4 0.928571
32 ICR 0.4 0.821918
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1DQX; Ligand: BMP; 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: 1dqx.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1DQX; Ligand: BMP; 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: 1dqx.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1DQX; Ligand: BMP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1dqx.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1DQX; Ligand: BMP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1dqx.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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