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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: 76
This union binding pocket(no: 1) in the query (biounit: 2cbo.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 2FXD DR7 None
2 3S43 478 None
3 1SIV PSI None
4 3SAO DBH None
5 4O9S 2RY None
6 4NJS G08 None
7 1LYX PGA None
8 3T3C 017 None
9 4ZSI GLP None
10 3KA2 2NC None
11 4Q5M ROC None
12 1U7Z PMT None
13 3WSJ MK1 None
14 4NJH SAM None
15 4NJH 2K8 None
16 2YAK OSV None
17 5A5W GUO 1.18577
18 5OHJ 9VE 1.73913
19 3T4L ZEA 2.6087
20 1ODJ GMP 2.6087
21 1PZM 5GP 2.6087
22 1I1E DM2 3.47826
23 2WR1 SIA GAL NAG 3.47826
24 1T0I FMN 3.47826
25 5BVE 4VG 4.34783
26 5W4W 9WG 4.34783
27 4XV1 904 4.34783
28 2YBP 2HG 4.34783
29 2P5B OGA 4.34783
30 4I6H 1C8 4.34783
31 2OS2 OGA 4.34783
32 2Q8E OGA 4.34783
33 3LVW GSH 5.21739
34 4QMN DB8 5.21739
35 3F4F UMP 5.21739
36 3NUG NAD 5.21739
37 3H0L ADP 5.21739
38 1NJJ ORX 6.08696
39 2WQP WQP 6.08696
40 5K7K 6RJ 6.08696
41 1ICP FMN 6.08696
42 3FC2 IBI 6.95652
43 5TA6 79D 6.95652
44 3DLG GWE 6.95652
45 3TTI KBI 6.95652
46 3LN0 52B 6.95652
47 3LPP KTL 6.95652
48 3WEO ACR GLC GLC GLC GLC 6.95652
49 5AE2 FAD 7.82609
50 1EP2 FMN 7.82609
51 5JGA 6KC 7.82609
52 3NT6 COA 7.82609
53 5O1I 9GH 7.82609
54 2BII MTV 7.82609
55 3VHE 42Q 8.69565
56 6FUL E7Z 8.69565
57 5NKB 8ZT 8.69565
58 4CSV STI 8.69565
59 5NN6 MIG 8.69565
60 4RJK TDL 9.56522
61 1RV0 DAN 9.56522
62 3A28 NAD 10.4348
63 4B9Z ACR 10.4348
64 2HGS ADP 10.4348
65 2GJ3 FAD 11.3043
66 4L9I 8PR 12.1739
67 5EXE 5SR 12.1739
68 2YKL NLD 13.0435
69 4ONA UW1 13.0435
70 4BH1 SIA GAL NAG 13.0435
71 2RKV ZBA 13.913
72 2DYS PEK 15.2941
73 2DYR PEK 15.2941
74 6GWR FEW 17.3913
75 5HCY 60D 25.2174
76 2I3G NAP 26.9565
Pocket No.: 2; Query (leader) PDB : 2CBO; Ligand: TH2; Similar sites found with APoc: 17
This union binding pocket(no: 2) in the query (biounit: 2cbo.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 4OOE FOM 3.47826
2 4OOE NDP 3.47826
3 3RNM FAD 4.34783
4 5LJ0 6XX 5.21739
5 3GYQ SAM 6.08696
6 3LAD FAD 6.95652
7 2O4C NAD 6.95652
8 4WKB TDI 6.95652
9 3WQQ IB3 7.82609
10 3WQQ NDP 7.82609
11 1N1D C2G 7.82609
12 4AMW 5DI 7.82609
13 4RJK TPP 9.56522
14 4POO SAM 9.56522
15 6DEF GCP 10.4348
16 2FLI DX5 11.3043
17 6CI9 NAP 20
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