Receptor
PDB id Resolution Class Description Source Keywords
2CBT 2.2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE NEOCARZINOSTATIN 4TES1 MUTANT BOUND 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
TH2 A:1120;
B:2120;
Valid;
Valid;
none;
none;
submit data
388.497 C23 H32 O5 C[C@]...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2CBT 2.2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE NEOCARZINOSTATIN 4TES1 MUTANT BOUND 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 (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 2CBT - TH2 C23 H32 O5 C[C@]12CC[....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 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 922 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 : 2CBT; Ligand: TH2; Similar sites found: 20
This union binding pocket(no: 1) in the query (biounit: 2cbt.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3RI1 3RH 0.02512 0.41234 None
2 5A6N U7E 0.01627 0.4101 None
3 5LMK 6ZK 0.01812 0.4019 2.67857
4 4WNK 453 0.0123 0.4301 3.57143
5 4OUC 5ID 0.009866 0.41515 3.57143
6 2YAB AMP 0.01301 0.41508 3.57143
7 1ZY5 ANP 0.013 0.41123 3.57143
8 2NNQ T4B 0.02222 0.42522 4.46429
9 1K3A ACP 0.01518 0.40358 4.46429
10 3TKI S25 0.02601 0.43157 5.35714
11 4A4X JUP 0.0251 0.40971 5.35714
12 4GJ3 0XP 0.01452 0.42753 7.14286
13 1QPR PPC 0.01294 0.41698 7.14286
14 2XK9 XK9 0.0302 0.41491 8.03571
15 4C2V YJA 0.0309 0.40876 8.92857
16 4L9I 8PR 0.01807 0.404 8.92857
17 1PHK ATP 0.02409 0.40137 8.92857
18 1BXK NAD 0.04407 0.40047 9.82143
19 1DY4 SNP 0.02935 0.43401 16.9643
20 3KN5 ANP 0.01078 0.41533 17.8571
Pocket No.: 2; Query (leader) PDB : 2CBT; Ligand: TH2; 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: 2cbt.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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