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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 1443 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 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 : 2CBT; Ligand: TH2; Similar sites found with APoc: 44
This union binding pocket(no: 1) in the query (biounit: 2cbt.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 3RI1 3RH None
2 5A6N U7E None
3 3WUC GLC GAL None
4 3A28 NAD None
5 4OAS 2SW None
6 6FNU FAD None
7 1XJD STU 1.78571
8 5LMK 6ZK 2.67857
9 4WNK 453 3.57143
10 4OUC 5ID 3.57143
11 1ZY5 ANP 3.57143
12 2GJ5 VD3 3.57143
13 2YAB AMP 3.57143
14 4I9A NCN 3.57143
15 2NNQ T4B 4.46429
16 1K3A ACP 4.46429
17 3TKI S25 5.35714
18 4A4X JUP 5.35714
19 3PDT ADP 5.35714
20 4NBU CAA 5.35714
21 4OH4 ANP 6.25
22 4GJ3 0XP 7.14286
23 3WQQ NDP 7.14286
24 3WQQ IB3 7.14286
25 1QPR PPC 7.14286
26 1GT4 UNA 7.14286
27 1EHI ADP 8.03571
28 2XK9 XK9 8.03571
29 6G33 5ID 8.03571
30 3PVW QRX 8.03571
31 3V8S 0HD 8.03571
32 4C2V YJA 8.92857
33 4L9I 8PR 8.92857
34 1PHK ATP 8.92857
35 6C7Y ADP 9.82143
36 1U5R ATP 9.82143
37 6FCX FAD 9.82143
38 1BXK NAD 9.82143
39 1GEG NAD 11.6071
40 1XSE NDP 13.3929
41 1DY4 SNP 16.9643
42 3KN5 ANP 17.8571
43 6GWR FEW 20.5357
44 2GC0 PAN 25.8929
Pocket No.: 2; Query (leader) PDB : 2CBT; Ligand: TH2; Similar sites found with APoc: 38
This union binding pocket(no: 2) in the query (biounit: 2cbt.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 6GU6 1QK None
2 1SBR VIB None
3 1QY1 PRZ None
4 4H3P ANP None
5 4CMI M4V 2.67857
6 1V0O INR 2.67857
7 5WO4 B7V 2.67857
8 2PK3 GDD 2.67857
9 1U6R ADP 2.67857
10 1A27 NAP 3.57143
11 4NVQ SAH 3.57143
12 4NVQ 2OD 3.57143
13 4BCM T7Z 3.57143
14 4KBA 1QM 3.57143
15 5W4W 9WG 3.57143
16 4IE6 UN9 3.57143
17 4MO2 FAD 4.46429
18 4MO2 FDA 4.46429
19 1I8T FAD 5.35714
20 4LRJ ANP 5.35714
21 4ZS4 ATP 5.35714
22 4NW6 2NS 6.25
23 4C5N PXL 6.25
24 4C5N ACP 6.25
25 1KJ8 ATP 6.25
26 6FRN FMN 7.14286
27 5LI9 ACP 7.14286
28 4UX9 ANP 8.03571
29 4UAL 3FV 8.92857
30 5ZZ6 NAD 9.82143
31 4KS7 X4Z 9.82143
32 6ES0 BW8 10.7143
33 2IFW ACE PHE LYS PHE PSA LEU AAR 11.6071
34 5A5W GUO 12.5
35 5MW4 5JU 13.3929
36 3UDZ ADP 17.8571
37 2CK3 ANP 17.8571
38 1W0J ADP 17.8571
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