Receptor
PDB id Resolution Class Description Source Keywords
2CBO 1.7 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE NEOCARZINOSTATIN 3TES24 MUTANT BOUND TO TESTOSTERONE HEMISUCCINATE. STREPTOMYCES CARZINOSTATICUS ANTIBIOTIC PHAGE-DISPLAY HAPTEN BINDING NEOCARZINOSTATIN ANTIMICROBIAL DNA-BINDING
Ref.: STRUCTURES OF IN VITRO EVOLVED BINDING SITES ON NEOCARZINOSTATIN SCAFFOLD REVEAL UNANTICIPATED EVOLUTIONARY PATHWAYS. J.MOL.BIOL. V. 358 455 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:117;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
TH2 A:120;
A:121;
Valid;
Valid;
none;
none;
Kd = 40.15 uM
388.497 C23 H32 O5 C[C@]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2CBO 1.7 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE NEOCARZINOSTATIN 3TES24 MUTANT BOUND TO TESTOSTERONE HEMISUCCINATE. STREPTOMYCES CARZINOSTATICUS ANTIBIOTIC PHAGE-DISPLAY HAPTEN BINDING NEOCARZINOSTATIN ANTIMICROBIAL DNA-BINDING
Ref.: STRUCTURES OF IN VITRO EVOLVED BINDING SITES ON NEOCARZINOSTATIN SCAFFOLD REVEAL UNANTICIPATED EVOLUTIONARY PATHWAYS. J.MOL.BIOL. V. 358 455 2006
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 2CBO Kd = 40.15 uM TH2 C23 H32 O5 C[C@]12CC[....
2 1NCO - CHR C35 H33 N O12 Cc1cc(cc2c....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 2CBT - TH2 C23 H32 O5 C[C@]12CC[....
2 2CBO Kd = 40.15 uM TH2 C23 H32 O5 C[C@]12CC[....
3 1NCO - CHR C35 H33 N O12 Cc1cc(cc2c....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 2CBT - TH2 C23 H32 O5 C[C@]12CC[....
2 2CBO Kd = 40.15 uM TH2 C23 H32 O5 C[C@]12CC[....
3 1NCO - CHR C35 H33 N O12 Cc1cc(cc2c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TH2; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 TH2 1 1
2 3G6 0.576471 0.853659
3 1CA 0.55814 0.777778
4 TES 0.555556 0.829268
5 FFA 0.555556 0.829268
6 STR 0.554217 0.775
7 DL4 0.542553 0.926829
8 K2B 0.494624 0.756098
9 ASD 0.452381 0.775
10 HE7 0.45 0.755556
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2CBO; Ligand: TH2; 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: 2cbo.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2CBO; Ligand: TH2; 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: 2cbo.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback