Receptor
PDB id Resolution Class Description Source Keywords
1WDI 2.1 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF TT0907 FROM THERMUS THERMOPHILUS HB8 THERMUS THERMOPHILUS STRUCTURAL GENOMICS RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI UNKNOWN FUNCTION
Ref.: CRYSTAL STRUCTURE OF TT0907 FROM THERMUS THERMOPHILUS HB8 TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CIT A:1322;
Valid;
none;
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192.124 C6 H8 O7 C(C(=...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1WDI 2.1 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF TT0907 FROM THERMUS THERMOPHILUS HB8 THERMUS THERMOPHILUS STRUCTURAL GENOMICS RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI UNKNOWN FUNCTION
Ref.: CRYSTAL STRUCTURE OF TT0907 FROM THERMUS THERMOPHILUS HB8 TO BE PUBLISHED
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 1WDI - CIT C6 H8 O7 C(C(=O)O)C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 1WDI - CIT C6 H8 O7 C(C(=O)O)C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 1WDI - CIT C6 H8 O7 C(C(=O)O)C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CIT; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 CIT 1 1
2 HCA 0.576923 0.884615
3 MAH 0.44 0.807692
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1WDI; Ligand: CIT; Similar sites found: 62
This union binding pocket(no: 1) in the query (biounit: 1wdi.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5N2I NAP 0.02308 0.40809 1.2931
2 1UP7 NAD 0.02455 0.41104 1.44928
3 2D1S SLU 0.04057 0.40539 2.02899
4 3CTY FAD 0.04224 0.41652 2.19436
5 2RGO FAD 0.02251 0.42607 2.31884
6 4USR FAD 0.041 0.40778 2.31884
7 3OIX FMN 0.02862 0.40573 2.31884
8 3GRU AMP 0.001417 0.4742 2.37288
9 4GLL NAD 0.03367 0.41011 2.37389
10 4LRZ ADP 0.01195 0.41891 2.51572
11 2BJK NAD 0.03961 0.4108 2.6087
12 4L8V NAP 0.03658 0.40747 2.67062
13 3F8D FAD 0.04982 0.42716 2.78638
14 4R74 F6P 0.01212 0.41753 2.80374
15 1LTH NAD 0.03893 0.40037 2.82132
16 1F6B GDP 0.01735 0.40236 3.0303
17 1N62 FAD 0.04756 0.40821 3.125
18 2BUP ATP 0.01663 0.41828 3.18841
19 3KO8 NAD 0.01674 0.4273 3.20513
20 2FZH DH1 0.03472 0.41912 3.39806
21 2VAP GDP 0.008945 0.43735 3.47826
22 2WME NAP 0.009232 0.42493 3.47826
23 1SVK ALF GDP 0.04018 0.40415 3.47826
24 5AHO TLA 0.009422 0.40029 3.57143
25 4GYS MLI 0.003725 0.42816 3.76812
26 2XVE FAD 0.04893 0.42282 3.76812
27 1BXG NAD 0.03209 0.40629 3.76812
28 4USQ FAD 0.03523 0.41256 4.34783
29 4ISS TAR 0.01044 0.40221 4.92754
30 4M7V RAR 0.03433 0.42208 5.14286
31 4M7V NAP 0.02185 0.42147 5.14286
32 2DKH FAD 0.03849 0.40934 5.21739
33 5G09 6DF 0.02069 0.40801 5.21739
34 1UGY GLA GLC 0.008427 0.40182 5.26316
35 1EBG PAH 0.0163 0.41182 5.7971
36 3RG9 NDP 0.0413 0.40993 5.83333
37 3RG9 WRA 0.04634 0.40993 5.83333
38 2A92 NAI 0.01171 0.43611 5.919
39 1EQ2 NAP 0.03402 0.40921 6.12903
40 1O97 AMP 0.03587 0.42866 6.25
41 4AUT FAD 0.01637 0.43426 6.37681
42 4CP8 MLI 0.006492 0.41306 6.37681
43 3DPC HIS ALA TPO PRO PRO LYS LYS GLU ALA ASP 0.01758 0.40845 6.37681
44 3WQT ANP 0.02488 0.40575 7.82609
45 4CBX ATP 0.008879 0.42815 7.87402
46 2W9S NDP 0.02826 0.40989 8.07453
47 3AD8 NAD 0.03057 0.41456 8.37438
48 3OJF NDP 0.0376 0.41256 8.56031
49 2A40 ATP 0.00457 0.44376 9.27536
50 2V52 ATP 0.005306 0.44211 9.27536
51 3SJH ATP 0.006289 0.43813 9.27536
52 2A42 ATP 0.005993 0.43723 9.27536
53 4PL8 ATP 0.006215 0.43651 9.27536
54 3SJH LAR 0.01204 0.43367 9.27536
55 3U9Z ADP 0.01121 0.41882 9.27536
56 1YAG ATP 0.008214 0.43498 9.56522
57 1MDB AMP DBH 0.01431 0.41614 10.7246
58 2Q97 ATP 0.006323 0.43977 13.9535
59 4PKI ATP 0.006751 0.4346 15.1235
60 3MN5 ATP 0.005519 0.44106 21.0526
61 4EFH ADP 0.005947 0.43383 22.7273
62 4B1Y ATP 0.006713 0.43824 28.125
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