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 1256 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 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 : 2CBO; Ligand: TH2; Similar sites found: 50
This union binding pocket(no: 1) in the query (biounit: 2cbo.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2FXD DR7 0.008993 0.43943 None
2 3S43 478 0.01185 0.43513 None
3 1SIV PSI 0.02017 0.4226 None
4 4O9S 2RY 0.01924 0.41945 None
5 4NJS G08 0.02347 0.41921 None
6 1LYX PGA 0.008855 0.41838 None
7 3T3C 017 0.02035 0.41805 None
8 4ZSI GLP 0.01127 0.41765 None
9 3WSJ MK1 0.04516 0.40565 None
10 1U7Z PMT 0.04074 0.40394 None
11 1LBF 137 0.0338 0.4035 None
12 4NJH 2K8 0.04462 0.40065 None
13 2YAK OSV 0.04749 0.40027 None
14 5A5W GUO 0.006607 0.45665 1.18577
15 3T4L ZEA 0.01299 0.4132 2.6087
16 1I1E DM2 0.005156 0.42499 3.47826
17 2WR1 SIA GAL NAG 0.006887 0.42167 3.47826
18 1T0I FMN 0.0278 0.40184 3.47826
19 5BVE 4VG 0.03324 0.43029 4.34783
20 5F3I 5UJ 0.02766 0.42836 4.34783
21 5W4W 9WG 0.02297 0.4209 4.34783
22 4XV1 904 0.02471 0.41908 4.34783
23 2YBP 2HG 0.01033 0.40906 4.34783
24 2P5B OGA 0.01842 0.40622 4.34783
25 2OS2 OGA 0.01446 0.40168 4.34783
26 2Q8E OGA 0.01447 0.40164 4.34783
27 3LVW GSH 0.01056 0.44188 5.21739
28 5UR1 YY9 0.04325 0.40401 5.21739
29 3H0L ADP 0.01652 0.40039 5.21739
30 1NJJ ORX 0.01131 0.41987 6.08696
31 2WQP WQP 0.03205 0.40731 6.08696
32 1ICP FMN 0.0479 0.40258 6.08696
33 3LPP KTL 0.02432 0.40039 6.95652
34 3WEO ACR GLC GLC GLC GLC 0.0381 0.40033 6.95652
35 2BII MTV 0.03497 0.40032 7.82609
36 3VHE 42Q 0.01172 0.43525 8.69565
37 3AVS OGA 0.005001 0.42444 8.69565
38 4RJK TDL 0.01689 0.42486 9.56522
39 1SW0 PGA 0.009408 0.41649 9.56522
40 2HGS ADP 0.02265 0.40901 10.4348
41 4J7H TLO 0.02789 0.40596 10.4348
42 2GJ3 FAD 0.01535 0.41364 11.3043
43 2YKL NLD 0.007279 0.42587 13.0435
44 4BH1 SIA GAL NAG 0.01513 0.41395 13.0435
45 2RKV ZBA 0.0499 0.40175 13.913
46 2DYR PEK 0.02381 0.41547 15.2941
47 2BLF MSS 0.02921 0.40019 15.6522
48 4BKJ STI 0.02106 0.41443 17.3913
49 3SVJ 4LI 0.02257 0.4065 17.3913
50 5HCY 60D 0.01669 0.43489 25.2174
Pocket No.: 2; Query (leader) PDB : 2CBO; 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: 2cbo.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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