Receptor
PDB id Resolution Class Description Source Keywords
2DT9 2.15 Å EC: 2.7.2.4 CRYSTAL STRUCTURE OF THE REGULATORY SUBUNIT OF ASPARTATE KINASE FROM THERMUS FLAVUS THERMUS THERMOPHILUS PROTEIN-LIGAND COMPLEX REGULATORY SUBUNIT TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF THE REGULATORY SUBUNIT OF THR-SENSITIVE ASPARTATE KINASE FROM THERMUS THERMOPHILUS FEBS J. V. 276 3124 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:502;
B:501;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
THR B:401;
B:402;
Valid;
Valid;
none;
none;
submit data
119.119 C4 H9 N O3 C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2DT9 2.15 Å EC: 2.7.2.4 CRYSTAL STRUCTURE OF THE REGULATORY SUBUNIT OF ASPARTATE KINASE FROM THERMUS FLAVUS THERMUS THERMOPHILUS PROTEIN-LIGAND COMPLEX REGULATORY SUBUNIT TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF THE REGULATORY SUBUNIT OF THR-SENSITIVE ASPARTATE KINASE FROM THERMUS THERMOPHILUS FEBS J. V. 276 3124 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 2DT9 - THR C4 H9 N O3 C[C@H]([C@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 2DT9 - THR C4 H9 N O3 C[C@H]([C@....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4GO7 - THR C4 H9 N O3 C[C@H]([C@....
2 2DT9 - THR C4 H9 N O3 C[C@H]([C@....
3 2DTJ - THR C4 H9 N O3 C[C@H]([C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: THR; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 THR 1 1
2 VAL 0.65 0.714286
3 DAL 0.578947 0.789474
4 ALA 0.578947 0.789474
5 VAH 0.541667 0.76
6 ILE 0.541667 0.6
7 HGY 0.526316 0.625
8 AHB 0.5 0.6
9 ABA 0.434783 0.625
10 DBB 0.434783 0.625
11 LFC 0.407407 0.619048
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2DT9; Ligand: THR; Similar sites found: 102
This union binding pocket(no: 1) in the query (biounit: 2dt9.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5FII PHE 0.00001826 0.52387 None
2 4LO2 GAL BGC 0.01478 0.41026 None
3 2EW1 GNP 0.01773 0.4089 None
4 1GXU 2HP 0.01403 0.40644 None
5 4C4P GNP 0.02618 0.40464 None
6 2D7C GTP 0.02558 0.40377 None
7 2HV8 GTP 0.02687 0.40268 None
8 3RWO GDP 0.02706 0.40252 None
9 5W2I ADP 0.02761 0.40063 None
10 5W2I I3P 0.02761 0.40063 None
11 5NB7 8NQ 0.02149 0.40467 1.1976
12 1OIV GDP 0.02238 0.40675 1.57068
13 1OIX GDP 0.0273 0.40232 1.57068
14 3DC4 ADP 0.01084 0.40599 1.79641
15 1CLU DBG 0.01505 0.43294 2.40964
16 5SZH GNP 0.02257 0.40796 2.61438
17 3TNF GNP 0.01877 0.41345 2.99401
18 1VG8 GNP 0.02089 0.4097 2.99401
19 5TB5 GDP 0.01819 0.40147 3.33333
20 3C6K MTA 0.01382 0.431 3.59281
21 3C6K SPD 0.01382 0.431 3.59281
22 5EOB 5QQ 0.04063 0.41745 3.59281
23 1V9N NDP 0.02907 0.40962 3.59281
24 4K7O EKZ 0.02408 0.40296 3.59281
25 1RGE 2GP 0.007896 0.41491 4.16667
26 3H4L ANP 0.008223 0.42406 4.19162
27 3R4S SIA 0.00389 0.42057 4.19162
28 4XDA RIB 0.02208 0.41592 4.19162
29 4XDA ADP 0.02208 0.41592 4.19162
30 4PPF FLC 0.01275 0.41409 4.19162
31 4QRH 0O2 0.01523 0.40893 4.19162
32 1DNP MHF 0.01563 0.40746 4.19162
33 5IDM ANP 0.02039 0.40257 4.46927
34 5XDT MB3 0.03765 0.40475 4.79042
35 2WHX ADP 0.01558 0.40215 4.79042
36 2J73 GLC GLC GLC 0.005557 0.43478 4.85437
37 2J73 GLC GLC GLC GLC 0.008806 0.42858 4.85437
38 2BNF UTP 0.0232 0.40595 4.97925
39 4EN4 GT1 0.009171 0.44148 5.38922
40 4EN4 GT0 0.009171 0.44148 5.38922
41 2PZM UDP 0.01253 0.43994 5.38922
42 2PZM NAD 0.01253 0.43994 5.38922
43 4WZ8 3W7 0.01903 0.42838 5.38922
44 2MBR EPU 0.02942 0.42731 5.38922
45 2XT3 ADP 0.007612 0.42296 5.38922
46 2NCD ADP 0.01138 0.40934 5.38922
47 4MV1 ADP 0.03316 0.40549 5.38922
48 2J5V PCA 0.0009884 0.46163 5.98802
49 5G41 AP5 0.04296 0.41085 5.98802
50 2F5Z FAD 0.04586 0.4093 5.98802
51 3FMI KAP 0.0182 0.40672 5.98802
52 5KO1 6UY 0.01692 0.40108 5.98802
53 3DGY 2GP 0.006073 0.42044 6.18557
54 1O9U ADZ 0.004855 0.41944 6.58683
55 4YEF 4CQ 0.04182 0.40017 6.74157
56 1UAD GNP 0.02778 0.40193 7.07071
57 5E5U MLI 0.00484 0.42743 7.18563
58 5J7X FAD 0.04369 0.40618 7.18563
59 3ESS 18N 0.009831 0.40742 7.3913
60 1NVM NAD 0.01821 0.42144 7.78443
61 2JG1 ANP 0.009377 0.41762 7.78443
62 1YQT ADP 0.01043 0.408 7.78443
63 2AWN ADP 0.002979 0.45183 8.38323
64 1JBW TMF 0.02048 0.41875 8.38323
65 1JBW ACQ 0.01854 0.41875 8.38323
66 4GCZ ADP 0.01092 0.41244 8.98204
67 2OG2 MLI 0.005188 0.40302 8.98204
68 5UWS GNP 0.02265 0.40923 9.58084
69 4HAT GNP 0.02639 0.40581 9.58084
70 5UWP GNP 0.02641 0.40578 9.58084
71 5DI9 GNP 0.02909 0.40361 9.58084
72 1ATL 0QI 0.01418 0.41382 10.1796
73 4BHN BH9 0.01883 0.40431 10.1796
74 2GQR ADP 0.01193 0.40855 10.7784
75 1W2D ADP 0.00639 0.40492 10.7784
76 1XPJ TLA 0.001545 0.4717 11.1111
77 4G86 BNT 0.003259 0.42261 11.3772
78 4U9W COA 0.02956 0.41625 11.976
79 3FJO FMN 0.02202 0.4009 11.976
80 5MW8 ATP 0.02587 0.40058 11.976
81 2Q2Y ADP 0.03346 0.41243 12.5749
82 2Q2Y MKR 0.03214 0.41243 12.5749
83 1Y0Y L2O VAL VAL ASP 0.002984 0.43335 13.1737
84 1XG4 ICT 0.009534 0.41727 13.1737
85 4AG5 ADP 0.01278 0.40701 13.1737
86 3WYF GTP 0.02509 0.40694 13.1737
87 1NJJ GET 0.007599 0.41237 13.7725
88 4CVN ADP 0.01135 0.40502 13.8686
89 5GS9 ARG 0.0001095 0.50545 14.9701
90 2Q1S NAI 0.01993 0.42904 16.1677
91 3A4M ADP 0.009439 0.40894 16.1677
92 2ALG HP6 0.01659 0.40875 17.3913
93 2ALG DAO 0.0166 0.40874 17.3913
94 4CLI 5P8 0.03559 0.41366 18.5629
95 4LX0 BEF GDP 0.02139 0.40916 19.1617
96 1W0J ADP BEF 0.01908 0.40227 19.1617
97 1G16 GDP 0.0223 0.40227 19.1617
98 1N62 FAD 0.009613 0.44142 23.3533
99 3TK1 GDP 0.009773 0.4082 24.5509
100 2CWH NDP 0.006345 0.44043 26.3473
101 2CWH PYC 0.007922 0.44043 26.3473
102 1T8U UAP SGN IDS SGN 0.02849 0.4162 28.7425
Pocket No.: 2; Query (leader) PDB : 2DT9; Ligand: THR; 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: 2dt9.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback