Receptor
PDB id Resolution Class Description Source Keywords
3OTH 2.3 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CALG1, CALICHEAMICIN GLYCOSTYLTRANSFERA AND CALICHEAMICIN ALPHA3I BOUND FORM MICROMONOSPORA ECHINOSPORA CALICHEAMICIN TDP STRUCTURAL GENOMICS PSI-2 PROTEIN STRUINITIATIVE CENTER FOR EUKARYOTIC STRUCTURAL GENOMICS CESGFOLD GLYCOSYLTRANSFERASE TRANSFERASE-ANTIBIOTIC COMPLEX DISCOVERY FOR NATURAL PRODUCT BIOSYNTHESIS NATPRO
Ref.: COMPLETE SET OF GLYCOSYLTRANSFERASE STRUCTURES IN T CALICHEAMICIN BIOSYNTHETIC PATHWAY REVEALS THE ORIG REGIOSPECIFICITY. PROC.NATL.ACAD.SCI.USA V. 108 17649 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CLJ A:394;
B:394;
Valid;
Valid;
none;
none;
submit data
1211.14 C47 H59 I N2 O19 S4 Cc1c(...
TYD A:393;
B:393;
Valid;
Valid;
none;
none;
submit data
402.188 C10 H16 N2 O11 P2 CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3OTH 2.3 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CALG1, CALICHEAMICIN GLYCOSTYLTRANSFERA AND CALICHEAMICIN ALPHA3I BOUND FORM MICROMONOSPORA ECHINOSPORA CALICHEAMICIN TDP STRUCTURAL GENOMICS PSI-2 PROTEIN STRUINITIATIVE CENTER FOR EUKARYOTIC STRUCTURAL GENOMICS CESGFOLD GLYCOSYLTRANSFERASE TRANSFERASE-ANTIBIOTIC COMPLEX DISCOVERY FOR NATURAL PRODUCT BIOSYNTHESIS NATPRO
Ref.: COMPLETE SET OF GLYCOSYLTRANSFERASE STRUCTURES IN T CALICHEAMICIN BIOSYNTHETIC PATHWAY REVEALS THE ORIG REGIOSPECIFICITY. PROC.NATL.ACAD.SCI.USA V. 108 17649 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 3OTH - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
2 3OTG - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 3OTH - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
2 3OTG - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 3OTH - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
2 3OTG - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CLJ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 CLJ 1 1
2 C0T 0.584416 0.864198
Ligand no: 2; Ligand: TYD; Similar ligands found: 87
No: Ligand ECFP6 Tc MDL keys Tc
1 TYD 1 1
2 TTP 0.884058 1
3 TMP 0.80597 0.985714
4 TLO 0.716049 0.945205
5 DAU 0.694118 0.932432
6 1JB 0.682353 0.932432
7 TRH 0.682353 0.932432
8 3R2 0.682353 0.92
9 18T 0.682353 0.932432
10 TDX 0.682353 0.945205
11 ATY 0.670886 0.945205
12 3YN 0.666667 0.932432
13 DWN 0.666667 0.907895
14 T3Q 0.666667 0.907895
15 T3F 0.666667 0.907895
16 TBD 0.662338 0.958904
17 T46 0.659091 0.932432
18 0N2 0.659091 0.896104
19 AZD 0.654321 0.907895
20 MMF 0.651685 0.907895
21 0FX 0.651685 0.907895
22 THM 0.641791 0.873239
23 LLT 0.641791 0.873239
24 QDM 0.637363 0.896104
25 JHZ 0.630435 0.884615
26 1YF 0.630435 0.92
27 AKM 0.630435 0.886076
28 FNF 0.630435 0.92
29 4TG 0.623656 0.92
30 DT DT DT 0.616279 0.917808
31 DUD 0.61039 0.957143
32 UFP 0.6 0.905405
33 0DN 0.6 0.833333
34 DT DT DT DT DT 0.582418 0.945205
35 QUH 0.58 0.907895
36 FUH 0.58 0.907895
37 T5A 0.572816 0.841463
38 BRU 0.571429 0.905405
39 5HU 0.571429 0.971831
40 DT DT PST 0.569892 0.87013
41 FDM 0.564103 0.918919
42 5IU 0.564103 0.905405
43 NYM 0.564103 0.958333
44 T3P 0.56 0.943662
45 THP 0.556962 0.971429
46 D3T 0.542169 0.971831
47 DUT 0.542169 0.957143
48 ATM 0.542169 0.894737
49 TXS 0.538462 0.789474
50 YYY 0.536585 0.891892
51 T3S 0.525 0.789474
52 BVP 0.52381 0.944444
53 ABT 0.521739 0.884615
54 D4D 0.506024 0.928571
55 7SG 0.504274 0.864198
56 TQP 0.504274 0.864198
57 T5K 0.5 0.853659
58 2DT 0.5 0.957747
59 TPE 0.5 0.894737
60 T4K 0.5 0.853659
61 DT ME6 DT 0.5 0.87013
62 4TA 0.486486 0.807229
63 DCP 0.477273 0.891892
64 8DD 0.473118 0.8125
65 AZZ 0.469136 0.779221
66 DU 0.469136 0.942857
67 UMP 0.469136 0.942857
68 8GD 0.467391 0.829268
69 WMJ 0.452632 0.761905
70 DUP 0.449438 0.930556
71 D4T 0.449438 0.928571
72 6U4 0.447917 0.848101
73 ADS THS THS THS 0.444444 0.758621
74 DDN 0.439024 0.942857
75 3DT 0.428571 0.835616
76 UC5 0.425287 0.943662
77 ID2 0.423077 0.8
78 DT MA7 DT 0.420635 0.797619
79 8DG 0.418367 0.829268
80 DUN 0.41573 0.930556
81 5GW 0.410526 0.878378
82 DCM 0.406977 0.878378
83 DC 0.406977 0.878378
84 DT DC 0.405405 0.833333
85 74W 0.4 0.732558
86 74X 0.4 0.732558
87 D4M 0.4 0.914286
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3OTH; Ligand: CLJ; 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: 3oth.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3OTH; Ligand: TYD; 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: 3oth.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3OTH; Ligand: CLJ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3oth.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3OTH; Ligand: TYD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3oth.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback