Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM A:142;
B:147;
C:142;
D:147;
 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...
L35 A:1201;
C:1200;
D:1202;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
383.226 C17 H16 Cl2 N2 O4 CC(C)...
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 2D5Z - L35 C17 H16 Cl2 N2 O4 CC(C)(C(=O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: L35; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 L35 1 1
2 F5A 0.421875 0.666667
3 6X1 0.411765 0.714286
Similar Ligands (3D)
Ligand no: 1; Ligand: L35; Similar ligands found: 9
No: Ligand Similarity coefficient
1 RQ3 0.9796
2 18J 0.8802
3 18A 0.8770
4 3GG 0.8729
5 8VJ 0.8683
6 A46 0.8674
7 4BB 0.8656
8 AYX 0.8594
9 SQO 0.8580
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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