Receptor
PDB id Resolution Class Description Source Keywords
5KDQ 2.15 Å NON-ENZYME: TRANSPORT DEOXYHEMOGLOBIN IN COMPLEX WITH AN ARYLOXYALKANOIC ACID HOMO SAPIENS HEMOGLOBIN SICKLE CELL DISEASE ALLOSTERIC EFFECTOR ARYLOXYALKANOIC OXYGEN TRANSPORT
Ref.: ARYLOXYALKANOIC ACIDS AS NON-COVALENT MODIFIERS OF ALLOSTERIC PROPERTIES OF HEMOGLOBIN. MOLECULES V. 21 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM A:201;
C:201;
B:201;
D:201;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
PO4 A:202;
A:203;
 Invalid;
Invalid;
 none;
none;
 submit data
94.971 O4 P [O-]P...
KOH C:202;
 Valid;
 none;
 submit data
266.68 C12 H11 Cl N2 O3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2D5Z 1.45 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF T-STATE HUMAN HEMOGLOBIN COMPLEXED WITH THREE L35 MOLECULES HOMO SAPIENS HEMOGLOBIN L35 ALLOSTERIC EFFECTOR CRYSTAL STRUCTURE OXYGEN STORAGE/TRANSPORT COMPLEX
Ref.: R-STATE HAEMOGLOBIN WITH LOW OXYGEN AFFINITY: CRYSTAL STRUCTURES OF DEOXY HUMAN AND CARBONMONOXY HORSE HAEMOGLOBIN BOUND TO THE EFFECTOR MOLECULE L35 J.MOL.BIOL. V. 356 790 2006
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 232 families.
1 4NI1 - 2JX C10 H9 N3 O2 S c1ccc2c(c1....
2 2D60 - L35 C17 H16 Cl2 N2 O4 CC(C)(C(=O....
3 1G9V - RQ3 C20 H23 N O4 Cc1cc(cc(c....
4 5KDQ - KOH C12 H11 Cl N2 O3 c1cc(c(cc1....
5 3WHM - O4B C12 H24 O6 C1COCCOCCO....
6 7JJQ - K7M C9 H13 N O C[C@H](Cc1....
7 4NI0 - 2P3 C10 H9 N3 O2 S c1ccc2c(c1....
8 4M4B - NOE C2 H5 N O CCN=O
9 5E6E - MBN C7 H8 Cc1ccccc1
10 2D5Z - L35 C17 H16 Cl2 N2 O4 CC(C)(C(=O....
11 5E29 - 5JN C22 H26 N2 O7 Cc1cc(cc(c....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 197 families.
1 4NI1 - 2JX C10 H9 N3 O2 S c1ccc2c(c1....
2 2D60 - L35 C17 H16 Cl2 N2 O4 CC(C)(C(=O....
3 1G9V - RQ3 C20 H23 N O4 Cc1cc(cc(c....
4 5KDQ - KOH C12 H11 Cl N2 O3 c1cc(c(cc1....
5 3WHM - O4B C12 H24 O6 C1COCCOCCO....
6 7JJQ - K7M C9 H13 N O C[C@H](Cc1....
7 4NI0 - 2P3 C10 H9 N3 O2 S c1ccc2c(c1....
8 4M4B - NOE C2 H5 N O CCN=O
9 5E6E - MBN C7 H8 Cc1ccccc1
10 2D5Z - L35 C17 H16 Cl2 N2 O4 CC(C)(C(=O....
11 5E29 - 5JN C22 H26 N2 O7 Cc1cc(cc(c....
12 2D5X - L35 C17 H16 Cl2 N2 O4 CC(C)(C(=O....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 165 families.
1 5KDQ - KOH C12 H11 Cl N2 O3 c1cc(c(cc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: KOH; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 KOH 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: KOH; Similar ligands found: 30
No: Ligand Similarity coefficient
1 BP5 0.9204
2 PB2 0.9184
3 QTK 0.9092
4 M25 0.8951
5 K4T 0.8943
6 EAA 0.8936
7 J2P 0.8906
8 S0J 0.8851
9 UN3 0.8850
10 3DE 0.8846
11 EWD 0.8817
12 856 0.8806
13 HDI 0.8778
14 NC4 0.8772
15 16G 0.8748
16 1V6 0.8736
17 MKN 0.8689
18 UBP 0.8682
19 GUS 0.8672
20 M29 0.8657
21 B15 0.8639
22 EP1 0.8635
23 RUB 0.8623
24 L02 0.8603
25 FJZ 0.8594
26 JW2 0.8594
27 NK5 0.8591
28 4QY 0.8588
29 E42 0.8588
30 HMX 0.8514
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2D5Z; Ligand: L35; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 2d5z.bio1) has 77 residues
No: Leader PDB Ligand Sequence Similarity
1 6LM1 OCT 2.73973
2 6LM1 D10 2.73973
3 1NU4 MLA 11.3402
4 1NU4 MLA 11.3402
5 1NU4 MLA 11.3402
Pocket No.: 2; Query (leader) PDB : 2D5Z; Ligand: L35; Similar sites found with APoc: 5
This union binding pocket(no: 2) in the query (biounit: 2d5z.bio1) has 86 residues
No: Leader PDB Ligand Sequence Similarity
1 6LM1 OCT 2.73973
2 6LM1 D10 2.73973
3 1NU4 MLA 11.3402
4 1NU4 MLA 11.3402
5 1NU4 MLA 11.3402
Pocket No.: 3; Query (leader) PDB : 2D5Z; Ligand: L35; Similar sites found with APoc: 2
This union binding pocket(no: 3) in the query (biounit: 2d5z.bio1) has 88 residues
No: Leader PDB Ligand Sequence Similarity
1 6LM1 OCT 2.73973
2 6LM1 D10 2.73973
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