Receptor
PDB id Resolution Class Description Source Keywords
1V7C 2 Å EC: 4.2.3.1 CRYSTAL STRUCTURE OF THREONINE SYNTHASE FROM THERMUS THERMOPHILUS HB8 IN COMPLEX WITH A SUBSTRATE ANALOGUE THERMUS THERMOPHILUS PLP-DEPENDENT ENZYME RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI STRUCTURAL GENOMICS LYASE
Ref.: CRYSTAL STRUCTURES OF THREONINE SYNTHASE FROM THERMUS THERMOPHILUS HB8: CONFORMATIONAL CHANGE, SUBSTRATE RECOGNITION, AND MECHANISM. J.BIOL.CHEM. V. 278 46035 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEY A:1400;
B:2400;
C:3400;
D:4400;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
426.253 C13 H20 N2 O10 P2 Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1V7C 2 Å EC: 4.2.3.1 CRYSTAL STRUCTURE OF THREONINE SYNTHASE FROM THERMUS THERMOPHILUS HB8 IN COMPLEX WITH A SUBSTRATE ANALOGUE THERMUS THERMOPHILUS PLP-DEPENDENT ENZYME RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI STRUCTURAL GENOMICS LYASE
Ref.: CRYSTAL STRUCTURES OF THREONINE SYNTHASE FROM THERMUS THERMOPHILUS HB8: CONFORMATIONAL CHANGE, SUBSTRATE RECOGNITION, AND MECHANISM. J.BIOL.CHEM. V. 278 46035 2003
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3AEX - AN7 C11 H12 N O8 P Cc1c(c(c(c....
2 1V7C - HEY C13 H20 N2 O10 P2 Cc1c(c(c(c....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3AEX - AN7 C11 H12 N O8 P Cc1c(c(c(c....
2 1V7C - HEY C13 H20 N2 O10 P2 Cc1c(c(c(c....
3 6NMX - LJS C13 H18 N2 O10 P2 CC1=C(/C(=....
4 6CGQ - F0G C11 H15 N2 O7 P Cc1c(c(c(c....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3AEX - AN7 C11 H12 N O8 P Cc1c(c(c(c....
2 1V7C - HEY C13 H20 N2 O10 P2 Cc1c(c(c(c....
3 6NMX - LJS C13 H18 N2 O10 P2 CC1=C(/C(=....
4 6CGQ - F0G C11 H15 N2 O7 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: HEY; Similar ligands found: 64
No: Ligand ECFP6 Tc MDL keys Tc
1 HEY 1 1
2 3LM 0.743243 0.882353
3 P1T 0.643836 0.923077
4 PLG 0.581081 0.90625
5 2BO 0.564103 0.861538
6 TLP 0.564103 0.861538
7 2BK 0.564103 0.861538
8 PDA 0.558442 0.861538
9 PP3 0.558442 0.861538
10 PDD 0.558442 0.861538
11 IK2 0.551282 0.838235
12 PLS 0.544304 0.876923
13 5PA 0.544304 0.865672
14 PLP 2KZ 0.5375 0.875
15 C6P 0.5375 0.876923
16 PPD 0.5375 0.90625
17 PLA 0.530864 0.852941
18 PY5 0.530864 0.880597
19 QLP 0.53012 0.882353
20 LPI 0.53012 0.842857
21 IN5 0.519481 0.830769
22 7XF 0.518072 0.907692
23 CBA 0.518072 0.823529
24 PDG 0.518072 0.9375
25 ILP 0.518072 0.863636
26 PGU 0.518072 0.9375
27 RW2 0.517241 0.895522
28 CKT 0.5125 0.80597
29 33P 0.5125 0.818182
30 PL2 0.511905 0.774648
31 PMG 0.511905 0.882353
32 PMP 0.507042 0.8125
33 76U 0.505882 0.893939
34 PY6 0.505882 0.855072
35 PL4 0.5 0.893939
36 ORX 0.5 0.893939
37 0PR 0.5 0.863636
38 PSZ 0.5 0.763889
39 EA5 0.5 0.895522
40 N5F 0.5 0.923077
41 DN9 0.5 0.833333
42 PE1 0.494253 0.893939
43 PXP 0.492958 0.75
44 KAM 0.488889 0.893939
45 PMH 0.487805 0.670886
46 PXG 0.483146 0.820895
47 GT1 0.479452 0.676471
48 7TS 0.465116 0.74359
49 PPG 0.461538 0.865672
50 DCS 0.45977 0.708861
51 AQ3 0.452632 0.826087
52 PL8 0.445652 0.847222
53 9YM 0.444444 0.771429
54 7B9 0.43617 0.884058
55 RMT 0.425532 0.782609
56 1D0 0.42268 0.788732
57 AN7 0.414634 0.734375
58 PZP 0.413333 0.707692
59 FOO 0.409639 0.769231
60 FEV 0.406977 0.761194
61 EVM 0.402299 0.75
62 4LM 0.4 0.772727
63 0JO 0.4 0.761194
64 PLP 0.4 0.703125
Similar Ligands (3D)
Ligand no: 1; Ligand: HEY; Similar ligands found: 1
No: Ligand Similarity coefficient
1 LJS 0.9821
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1V7C; Ligand: HEY; 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: 1v7c.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1V7C; Ligand: HEY; 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: 1v7c.bio2) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1V7C; Ligand: HEY; 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: 1v7c.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1V7C; Ligand: HEY; 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: 1v7c.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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