Receptor
PDB id Resolution Class Description Source Keywords
1OAA 1.25 Å EC: 1.1.1.153 MOUSE SEPIAPTERIN REDUCTASE COMPLEXED WITH NADP AND OXALOACE MUS MUSCULUS SEPIAPTERIN REDUCTASE TETRAHYDROBIOPTERIN OXIDOREDUCTASE
Ref.: THE 1.25 A CRYSTAL STRUCTURE OF SEPIAPTERIN REDUCTA REVEALS ITS BINDING MODE TO PTERINS AND BRAIN NEUROTRANSMITTERS. EMBO J. V. 16 7219 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAP A:800;
Invalid;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
OAA A:1;
Valid;
none;
submit data
131.064 C4 H3 O5 C(C(=...
SO4 A:801;
A:802;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1OAA 1.25 Å EC: 1.1.1.153 MOUSE SEPIAPTERIN REDUCTASE COMPLEXED WITH NADP AND OXALOACE MUS MUSCULUS SEPIAPTERIN REDUCTASE TETRAHYDROBIOPTERIN OXIDOREDUCTASE
Ref.: THE 1.25 A CRYSTAL STRUCTURE OF SEPIAPTERIN REDUCTA REVEALS ITS BINDING MODE TO PTERINS AND BRAIN NEUROTRANSMITTERS. EMBO J. V. 16 7219 1997
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1SEP - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 1NAS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 1OAA - OAA C4 H3 O5 C(C(=O)C(=....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1SEP - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 1NAS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 1OAA - OAA C4 H3 O5 C(C(=O)C(=....
4 4HWK ic50 = 82 nM SFY C11 H11 N3 O2 S c1ccnc(c1)....
5 4Z3K ic50 = 0.15 uM 4KL C10 H7 N O4 c1cc2c(cc(....
6 4XWY ic50 = 54 nM 43O C14 H18 N2 O3 Cc1c(c2cc(....
7 4J7U Ki = 14 nM YTZ C9 H9 N3 O2 S2 c1cc(ccc1N....
8 1Z6Z - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1SEP - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 1NAS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 1OAA - OAA C4 H3 O5 C(C(=O)C(=....
4 4HWK ic50 = 82 nM SFY C11 H11 N3 O2 S c1ccnc(c1)....
5 4Z3K ic50 = 0.15 uM 4KL C10 H7 N O4 c1cc2c(cc(....
6 4XWY ic50 = 54 nM 43O C14 H18 N2 O3 Cc1c(c2cc(....
7 4J7U Ki = 14 nM YTZ C9 H9 N3 O2 S2 c1cc(ccc1N....
8 1Z6Z - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: OAA; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 OAA 1 1
2 MLI 0.5 0.666667
3 3PY 0.428571 0.681818
4 2KT 0.409091 0.684211
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1OAA; Ligand: OAA; Similar sites found with APoc: 20
This union binding pocket(no: 1) in the query (biounit: 1oaa.bio1) has 44 residues
No: Leader PDB Ligand Sequence Similarity
1 1SNY NAP 16.6023
2 5O98 NAP 19.305
3 5THQ NDP 20.5882
4 5L4S NAP 23.166
5 5L4S 6KX 23.166
6 1NFQ NAI 28.5714
7 1E3W NAD 32.4324
8 2Q2V NAD 32.549
9 3A28 NAD 34.1085
10 3RKR NAP 34.3629
11 1VL8 NAP 34.3629
12 1GEG NAD 35.1562
13 1IY8 NAD 36.2934
14 4RF2 NAP 36.2934
15 3AFN NAP 36.8217
16 3WXB NDP 37.0656
17 1AE1 NAP 37.0656
18 1PR9 NAP 38.9344
19 3D3W NAP 38.9344
20 2JAP NDP 39.2713
Pocket No.: 2; Query (leader) PDB : 1OAA; Ligand: OAA; 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: 1oaa.bio1) has 44 residues
No: Leader PDB Ligand Sequence Similarity
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