Receptor
PDB id Resolution Class Description Source Keywords
5B48 2.5 Å EC: 1.2.7.- 2-OXOACID:FERREDOXIN OXIDOREDUCTASE 1 FROM SULFOLOBUS TOKODA SULFOLOBUS TOKODAII STR. 7 OXIDOREDUCTASE THIAMIN PYROPHOSPHATE IRON-SULFUR CLUSTER FERREDOXIN
Ref.: CRYSTAL STRUCTURES OF ARCHAEAL 2-OXOACID:FERREDOXIN OXIDOREDUCTASES FROM SULFOLOBUS TOKODAII SCI REP V. 6 33061 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TDN B:402;
Valid;
none;
submit data
482.386 C15 H24 N4 O8 P2 S CC/C(...
MG B:403;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
SF4 B:401;
Part of Protein;
none;
submit data
351.64 Fe4 S4 [S]12...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5B48 2.5 Å EC: 1.2.7.- 2-OXOACID:FERREDOXIN OXIDOREDUCTASE 1 FROM SULFOLOBUS TOKODA SULFOLOBUS TOKODAII STR. 7 OXIDOREDUCTASE THIAMIN PYROPHOSPHATE IRON-SULFUR CLUSTER FERREDOXIN
Ref.: CRYSTAL STRUCTURES OF ARCHAEAL 2-OXOACID:FERREDOXIN OXIDOREDUCTASES FROM SULFOLOBUS TOKODAII SCI REP V. 6 33061 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5B48 - TDN C15 H24 N4 O8 P2 S CC/C(=C1/N....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5B48 - TDN C15 H24 N4 O8 P2 S CC/C(=C1/N....
2 5B47 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
3 5B46 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5B48 - TDN C15 H24 N4 O8 P2 S CC/C(=C1/N....
2 5B47 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
3 5B46 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TDN; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 TDN 1 1
2 THD 0.864198 0.9375
3 TDM 0.814815 0.973684
4 TD7 0.813953 0.949367
5 TZD 0.690476 0.8875
6 TPU 0.43299 0.759036
7 TPW 0.428571 0.805195
8 1TP 0.425926 0.853659
9 TDW 0.423077 0.897436
10 PYI 0.415842 0.772152
11 TPP 0.415842 0.871795
12 R1T 0.413462 0.818182
13 S1T 0.413462 0.818182
14 HTL 0.409524 0.886076
15 TOG 0.405405 0.876543
16 THY 0.40367 0.898734
17 1U0 0.401869 0.8
18 TDL 0.4 0.833333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5B48; Ligand: TDN; Similar sites found: 41
This union binding pocket(no: 1) in the query (biounit: 5b48.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5ESO ISC 0.000003326 0.52053 2.43902
2 5ESO TDP 0.000003326 0.52053 2.43902
3 1RP7 TZD 0.00191 0.41782 2.95082
4 1ZPD DPX 0.0000001368 0.5606 3.27869
5 1QPB TPP 0.00000006598 0.56193 3.93443
6 1QPB PYM 0.0000001066 0.55403 3.93443
7 2NXW TPP 0.0001884 0.48452 4.91803
8 2R5N RP5 0.001109 0.42384 4.91803
9 2R5N R5P 0.001093 0.42277 4.91803
10 2R5N TPP 0.001284 0.42011 4.91803
11 1UMD TDP COI 0.001183 0.40487 5.44959
12 2VK4 TPP 0.00000007043 0.55527 5.57377
13 1OZH HE3 0.000005142 0.53955 5.90164
14 2X7J TPP 0.00001577 0.50475 5.90164
15 2VBF TPP 0.000000161 0.55805 6.31579
16 2B6N ALA PRO THR 0.009175 0.42954 6.47482
17 3AI7 TPP 0.0001492 0.4365 7.54098
18 1NC4 DOF 0.03058 0.41055 7.69231
19 1R9J TPP 0.0007633 0.44372 7.86885
20 5ND5 TPP 0.000798 0.40572 7.86885
21 1UPA TPP 0.0000003386 0.53232 8.19672
22 2IHT TPP 0.0000003802 0.52963 8.19672
23 1ITZ TPP 0.0009006 0.4037 8.19672
24 2IHU TP9 0.0000009824 0.54258 8.52459
25 1TKB N1T 0.0007985 0.4293 9.2504
26 3EYA TDP 0.00000003115 0.56819 9.83607
27 1T9D P22 0.000000004355 0.77341 10.1639
28 1T9D PYD 0.0001594 0.51166 10.1639
29 4RLQ 3SK 0.02017 0.41991 10.1639
30 1YRO UDP 0.01524 0.42853 13.0081
31 2IOR ADP 0.02761 0.41259 13.1915
32 2C42 PYR 0.00000000005193 0.69417 16.0656
33 2C42 TPP 0.00000000005193 0.69417 16.0656
34 2UZ1 TPP 0.00000001771 0.6236 19.0164
35 3IAE D7K 0.0004915 0.46559 19.0164
36 1YBH P22 0.003431 0.40126 19.3443
37 4RJK TPP 0.0001552 0.48164 24.5902
38 4RJK TDL 0.0002181 0.47879 24.5902
39 5EXE 5SR 0.0000000001485 0.67701 24.918
40 1O8B ABF 0.031 0.40588 25.5708
41 5BXV MGP 0.03171 0.40002 27.2727
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