Receptor
PDB id Resolution Class Description Source Keywords
1B09 2.5 Å NON-ENZYME: IMMUNE HUMAN C-REACTIVE PROTEIN COMPLEXED WITH PHOSPHOCHOLINE HOMO SAPIENS PENTRAXIN ACUTE-PHASE REACTANT PHOSPHOCHOLINE IMMUNE SYSTEM
Ref.: THE PHYSIOLOGICAL STRUCTURE OF HUMAN C-REACTIVE PROTEIN AND ITS COMPLEX WITH PHOSPHOCHOLINE. STRUCTURE FOLD.DES. V. 7 169 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:301;
A:302;
B:301;
B:302;
C:301;
C:302;
D:301;
D:302;
E:301;
E:302;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
PC A:500;
B:500;
C:500;
D:500;
E:500;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
submit data
184.151 C5 H15 N O4 P C[N+]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1B09 2.5 Å NON-ENZYME: IMMUNE HUMAN C-REACTIVE PROTEIN COMPLEXED WITH PHOSPHOCHOLINE HOMO SAPIENS PENTRAXIN ACUTE-PHASE REACTANT PHOSPHOCHOLINE IMMUNE SYSTEM
Ref.: THE PHYSIOLOGICAL STRUCTURE OF HUMAN C-REACTIVE PROTEIN AND ITS COMPLEX WITH PHOSPHOCHOLINE. STRUCTURE FOLD.DES. V. 7 169 1999
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 1B09 - PC C5 H15 N O4 P C[N+](C)(C....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 1B09 - PC C5 H15 N O4 P C[N+](C)(C....
2 2A3Y ic50 = 3.8 uM CPJ C16 H24 N2 O12 CC1(OCC(CO....
3 4AYU Kd = 18.6 uM N8P C7 H11 N O3 CC(=O)N1CC....
4 2A3W ic50 = 3.8 uM CPJ C16 H24 N2 O12 CC1(OCC(CO....
5 1GYK - CDG C10 H16 O8 C[C@]1(OC[....
6 4AVV Kd = 0.0088 uM GHE C16 H24 N2 O6 C1C[C@@H](....
7 3KQR - OPE C2 H8 N O4 P C(COP(=O)(....
8 2W08 Kd = 380 uM TPO C4 H10 N O6 P C[C@H]([C@....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 1B09 - PC C5 H15 N O4 P C[N+](C)(C....
2 2A3Y ic50 = 3.8 uM CPJ C16 H24 N2 O12 CC1(OCC(CO....
3 4AYU Kd = 18.6 uM N8P C7 H11 N O3 CC(=O)N1CC....
4 2A3W ic50 = 3.8 uM CPJ C16 H24 N2 O12 CC1(OCC(CO....
5 1GYK - CDG C10 H16 O8 C[C@]1(OC[....
6 4AVV Kd = 0.0088 uM GHE C16 H24 N2 O6 C1C[C@@H](....
7 3KQR - OPE C2 H8 N O4 P C(COP(=O)(....
8 2W08 Kd = 380 uM TPO C4 H10 N O6 P C[C@H]([C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PC; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 PC 1 1
2 OPE 0.518519 0.680851
3 CH5 0.45 0.84
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1B09; Ligand: PC; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1b09.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1B09; Ligand: PC; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1b09.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1B09; Ligand: PC; Similar sites found: 34
This union binding pocket(no: 3) in the query (biounit: 1b09.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1JCM 137 0.007986 0.4239 None
2 4HIA FMN 0.04838 0.40496 1.70455
3 5GLN XYS 0.02281 0.40765 2.91262
4 5GLN XYP XYP XYP 0.02281 0.40765 2.91262
5 2OHH FMN 0.02889 0.40157 2.91262
6 1AFS NAP 0.01758 0.42695 3.39806
7 1NHX PEP 0.0258 0.42415 3.39806
8 1TKB N1T 0.0389 0.41274 3.39806
9 5L4L 7OX 0.03338 0.40963 3.39806
10 1ZQ5 E04 0.04601 0.41717 3.8835
11 1ZQ5 NAP 0.04601 0.41717 3.8835
12 3G6K FAD 0.02826 0.41511 3.8835
13 5U5G NAP 0.03714 0.4027 3.8835
14 1DQX BMP 0.02912 0.40223 3.8835
15 5D48 L96 0.02364 0.4126 4.60526
16 4HWT 1B2 0.01564 0.41353 4.85437
17 2J3M ATP 0.00392 0.44168 5.33981
18 2J3M PRI 0.006325 0.43101 5.33981
19 3EYA TDP 0.0294 0.40443 5.33981
20 1FRB ZST 0.02266 0.42412 5.82524
21 2A14 SAH 0.01902 0.41543 5.82524
22 3DER ALA LYS 0.02043 0.40026 5.82524
23 5CMK GLU 0.02824 0.4053 6.31068
24 3TAY MN0 0.02057 0.41799 6.74847
25 1EKO I84 0.01447 0.44153 6.79612
26 3ATY FMN 0.02339 0.41107 7.76699
27 3QXV MTX 0.006878 0.42735 7.93651
28 5KJZ PCG 0.01488 0.40767 8
29 3ILR SGN 0.01768 0.43982 8.73786
30 1MOQ GLP 0.04736 0.4097 9.70874
31 4LRZ ADP 0.003523 0.44429 10.1942
32 2IYA ZIO 0.03096 0.4104 10.6796
33 4BKJ STI 0.03538 0.41238 11.6505
34 5XVK SAH 0.01619 0.42042 12.6214
Pocket No.: 4; Query (leader) PDB : 1B09; Ligand: PC; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1b09.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1B09; Ligand: PC; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1b09.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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