Receptor
PDB id Resolution Class Description Source Keywords
2UYN 1.6 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF E. COLI TDCF WITH BOUND 2-KETOBUTYRATE ESCHERICHIA COLI UNKNOWN FUNCTION YJGF/YER057C/UK114 FAMILY TDCF PROTEIN LIGAND BINDING 2-KETOBUTYRATE
Ref.: THE CRYSTAL STRUCTURE OF ESCHERICHIA COLI TDCF, A MEMBER OF THE HIGHLY CONSERVED YJGF/YER057C/UK114 FAMILY. BMC STRUCT.BIOL. V. 7 30 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2KT A:1129;
B:1129;
C:1129;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
102.089 C4 H6 O3 CCC(=...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2UYN 1.6 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF E. COLI TDCF WITH BOUND 2-KETOBUTYRATE ESCHERICHIA COLI UNKNOWN FUNCTION YJGF/YER057C/UK114 FAMILY TDCF PROTEIN LIGAND BINDING 2-KETOBUTYRATE
Ref.: THE CRYSTAL STRUCTURE OF ESCHERICHIA COLI TDCF, A MEMBER OF THE HIGHLY CONSERVED YJGF/YER057C/UK114 FAMILY. BMC STRUCT.BIOL. V. 7 30 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 2UYN - 2KT C4 H6 O3 CCC(=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 2UYN - 2KT C4 H6 O3 CCC(=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 2UYN - 2KT C4 H6 O3 CCC(=O)C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2KT; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 2KT 1 1
2 PPI 0.5625 0.625
3 69O 0.55 0.833333
4 COI 0.454545 0.736842
5 PYR 0.411765 0.733333
6 OAA 0.409091 0.684211
7 BUA 0.4 0.611111
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2UYN; Ligand: 2KT; Similar sites found: 71
This union binding pocket(no: 1) in the query (biounit: 2uyn.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5FBN 5WF 0.01559 0.4264 None
2 2JLD AG1 0.02071 0.41803 None
3 4NW6 2NS 0.03657 0.40403 None
4 1WK9 TSB 0.01132 0.40338 None
5 1IMB LIP 0.01719 0.40027 None
6 4EKQ NPO 0.006726 0.41827 1.55039
7 2B9H ADP 0.004294 0.44247 2.32558
8 2B9J ADP 0.00398 0.43941 2.32558
9 4FG8 ATP 0.005002 0.43653 2.32558
10 2B9F ADP 0.006883 0.42631 2.32558
11 2VHL GLP 0.007948 0.42418 2.32558
12 2XK9 XK9 0.009326 0.44344 3.10078
13 1V0O INR 0.01024 0.42174 3.10078
14 3OFM 4B0 0.0119 0.4168 3.10078
15 2GU8 796 0.03409 0.42254 3.87597
16 1PHK ATP 0.01192 0.41019 3.87597
17 3E7O 35F 0.01437 0.42921 4.65116
18 4AVB ACO 0.02502 0.40774 4.65116
19 3OZG SSI 0.01949 0.40309 4.65116
20 2YAB AMP 0.002862 0.44475 5.42636
21 4JDI ANP 0.008126 0.42715 5.42636
22 4K33 ACP 0.01351 0.40973 5.42636
23 3BU5 ATP 0.01333 0.4054 5.42636
24 3GC8 B45 0.02316 0.40361 5.42636
25 9LDT NAD 0.01802 0.42101 6.20155
26 9LDB NAD 0.019 0.41953 6.20155
27 4PIO SAH 0.03844 0.40609 6.20155
28 3SLS ANP 0.01943 0.40362 6.20155
29 1ZY5 ANP 0.02038 0.40006 6.20155
30 4BMO FMN 0.01583 0.41974 6.97674
31 4JWJ SAH 0.0265 0.41437 6.97674
32 4H3P ANP 0.01053 0.4143 6.97674
33 4QTB 38Z 0.02595 0.40448 6.97674
34 4F9C 0SX 0.01164 0.41025 7.75194
35 4USF 6UI 0.01355 0.40863 7.75194
36 4XV1 904 0.02944 0.40441 7.75194
37 3H9R TAK 0.005935 0.41976 8.25688
38 4DSG UDP 0.04661 0.43146 8.52713
39 4OAV ACP 0.00833 0.41447 8.52713
40 3G5D 1N1 0.04446 0.41027 8.52713
41 4BFM ANP 0.01696 0.40639 8.52713
42 4Y85 499 0.005922 0.43129 9.30233
43 5EKO N17 0.02378 0.40247 9.30233
44 4PNE SAH 0.005263 0.44225 10.0775
45 5JZJ AN2 0.007602 0.42097 10.0775
46 3VHE 42Q 0.0218 0.41034 10.0775
47 5MJA 7O3 0.01627 0.40254 10.0775
48 4U44 3D9 0.005448 0.42939 10.8527
49 5AX9 4KT 0.006983 0.42458 10.8527
50 4IDT T28 0.008544 0.42036 10.8527
51 2PT9 S4M 0.02259 0.40993 10.8527
52 3TTZ 07N 0.02084 0.40501 11.6279
53 2VZ6 FEF 0.003388 0.43309 12.4031
54 5A6N U7E 0.009866 0.41516 12.4031
55 2VN9 GVD 0.008207 0.40456 12.4031
56 1U5R ATP 0.005456 0.42922 13.1783
57 2E2R 2OH 0.04398 0.40277 13.9535
58 3ORK AGS 0.006691 0.4366 15.5039
59 3Q60 ATP 0.01501 0.40824 15.5039
60 4RJK TPP 0.03528 0.40407 15.5039
61 1KGI T4A 0.03936 0.40415 15.748
62 3DAK ANP 0.005992 0.42534 16.2791
63 3KN5 ANP 0.01395 0.40151 17.0543
64 2RIO ADP 0.00996 0.40851 17.8295
65 2WEI VGG 0.007728 0.41769 18.6047
66 1ZP9 ATP 0.009826 0.41222 21.7054
67 1ZTH ADP 0.01057 0.40377 21.7054
68 3RE4 TO1 0.00683 0.42151 22.4806
69 4BCM T7Z 0.01853 0.40048 23.2558
70 5AG3 3EB 0.00001726 0.56043 24.031
71 2YAK OSV 0.008458 0.43506 27.1318
Pocket No.: 2; Query (leader) PDB : 2UYN; Ligand: 2KT; 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: 2uyn.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2UYN; Ligand: 2KT; 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: 2uyn.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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