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(...
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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 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....
70% Homology Family (2)
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....
50% Homology Family (2)
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....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HEY; Similar ligands found: 58
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 2BK 0.564103 0.861538
6 TLP 0.564103 0.861538
7 2BO 0.564103 0.861538
8 PDD 0.558442 0.861538
9 PP3 0.558442 0.861538
10 PDA 0.558442 0.861538
11 IK2 0.551282 0.838235
12 5PA 0.544304 0.865672
13 PLS 0.544304 0.876923
14 PLP 2KZ 0.5375 0.875
15 PPD 0.5375 0.90625
16 C6P 0.5375 0.876923
17 PY5 0.530864 0.880597
18 PLA 0.530864 0.852941
19 QLP 0.53012 0.882353
20 IN5 0.519481 0.830769
21 ILP 0.518072 0.863636
22 PDG 0.518072 0.9375
23 PGU 0.518072 0.9375
24 7XF 0.518072 0.907692
25 CBA 0.518072 0.823529
26 RW2 0.517241 0.895522
27 33P 0.5125 0.818182
28 PL2 0.511905 0.774648
29 PMG 0.511905 0.882353
30 PMP 0.507042 0.8125
31 76U 0.505882 0.893939
32 PY6 0.505882 0.855072
33 ORX 0.5 0.893939
34 PSZ 0.5 0.763889
35 EA5 0.5 0.895522
36 N5F 0.5 0.923077
37 PL4 0.5 0.893939
38 PE1 0.494253 0.893939
39 PXP 0.492958 0.75
40 KAM 0.488889 0.893939
41 PMH 0.487805 0.670886
42 PXG 0.483146 0.820895
43 GT1 0.479452 0.676471
44 7TS 0.465116 0.74359
45 PPG 0.461538 0.865672
46 DCS 0.45977 0.708861
47 AQ3 0.452632 0.826087
48 PL8 0.445652 0.847222
49 9YM 0.444444 0.771429
50 7B9 0.43617 0.884058
51 1D0 0.42268 0.788732
52 PLP ALO 0.418605 0.818182
53 AN7 0.414634 0.734375
54 PZP 0.413333 0.707692
55 FOO 0.409639 0.769231
56 4LM 0.4 0.772727
57 PLP 0.4 0.703125
58 0JO 0.4 0.761194
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1V7C; Ligand: HEY; Similar sites found: 54
This union binding pocket(no: 1) in the query (biounit: 1v7c.bio2) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1BW9 PPY 0.01222 0.41238 1.7094
2 1C1X HFA 0.01544 0.41114 1.7094
3 3ZX4 2M8 0.01614 0.41019 1.9305
4 5FUE UV4 0.0184 0.40382 2.2792
5 2GND MAN 0.01734 0.42289 2.38095
6 4IF4 BEF 0.02919 0.4036 2.40385
7 3NZ1 3NY 0.02109 0.41104 2.68199
8 3HNC TTP 0.007389 0.41907 2.849
9 5FQD LVY 0.02271 0.40289 2.93255
10 4NAE 1GP 0.03219 0.41083 3.11111
11 1ZN7 HSX 0.009263 0.42619 3.33333
12 5GQX GLC GLC GLC GLC 0.03555 0.40162 3.4188
13 1KR3 113 0.02766 0.41011 3.44828
14 5AHO TLA 0.04506 0.40405 3.57143
15 1PZM 5GP 0.01749 0.41635 3.79147
16 1DQN IMU 0.008442 0.43268 3.91304
17 1MZV AMP 0.008583 0.42786 4.25532
18 2FN8 RIP 0.02047 0.41789 4.29043
19 1G8S MET 0.01051 0.43482 4.34783
20 1TE2 PGA 0.03346 0.4074 4.42478
21 4Q5H ANP 0.0136 0.40329 4.48718
22 2XBL M7P 0.01623 0.40301 4.54545
23 4FFG 0U8 0.02573 0.40627 4.5584
24 1MXG ACR 0.026 0.40743 5.12821
25 4MPO AMP 0.01059 0.42898 5.22876
26 3WMX THR 0.004364 0.46343 5.41311
27 3BY8 MLT 0.02201 0.41749 5.6338
28 3MBI HSX 0.001269 0.47497 6.27178
29 1XTT U5P 0.00173 0.44857 6.48148
30 5JSQ 6MS 0.02152 0.40404 6.48148
31 1HGX 5GP 0.02158 0.41163 7.10383
32 4QYS PLR 0.00001156 0.56404 7.97721
33 4QYS PLP SEP 0.0000008898 0.5564 7.97721
34 1D6S MET PLP 0.0000002636 0.5385 8.07453
35 1D6S PLP MET 0.0000001893 0.53765 8.07453
36 1M5W DXP 0.02176 0.41565 8.23045
37 5DNC ASN 0.01652 0.41764 9.11681
38 5IXJ THR 0.00008107 0.46837 10.5413
39 3VC3 C6P 0.0000002514 0.55066 10.7558
40 4JBL MET 0.000002206 0.62605 11.396
41 5B3A 0JO 0.0000003864 0.58337 12.5356
42 4Q3F TLA 0.009919 0.43246 12.8205
43 3VPB GLU 0.00164 0.47748 14.2857
44 3A6T 8OG 0.01215 0.40893 14.7287
45 4D9M 0JO 0.00000001512 0.64275 15.9544
46 4D9C PMP 0.000000302 0.57547 16.3743
47 1J0D 5PA 0.000007103 0.50102 19.6581
48 5I7A 68Q 0.00001616 0.52555 21.1656
49 4JLS 3ZE 0.01634 0.42428 26.9737
50 3PC3 P1T 0.00000003017 0.5547 29.6296
51 5TCI MLI 0.03662 0.41146 36.1823
52 3L6C MLI 0.00001927 0.5964 36.8732
53 3ZEI AWH 0.00002115 0.48929 37.0968
54 2XN5 FUN 0.01928 0.41015 48.5714
Pocket No.: 2; Query (leader) PDB : 1V7C; Ligand: HEY; 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: 1v7c.bio2) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1V7C; Ligand: HEY; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1V7C; Ligand: HEY; Similar sites found: 8
This union binding pocket(no: 4) in the query (biounit: 1v7c.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WA2 SIA GAL NAG 0.02614 0.41142 2.849
2 4D81 ADP 0.01405 0.40596 3.18021
3 1Q8A HCS 0.0196 0.41928 3.7037
4 2NSJ C2R 0.02516 0.40068 4.73373
5 1Z6K OAA 0.029 0.40118 5.80205
6 5VIT MLI 0.008866 0.42299 9.11681
7 3IT7 TLA 0.03435 0.40094 13.1868
8 4XZ3 ACP 0.03292 0.40607 14.3478
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