Receptor
PDB id Resolution Class Description Source Keywords
6N2N 1.94 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF 2-OXOGLUTARATE:FERREDOXIN OXIDOREDUCTAS MAGNETOCOCCUS MARINUS MAGNETOCOCCUS MARINUS (STRAIN ATCC BAAJCM 17883 / MC-1) THIAMINE PYROPHOSPHATE [4FE-4S] CLUSTER CARBON FIXATION RTRICARBOXYLIC ACID CYCLE RTCA 2-OXOGLUTARATE:FERREDOXIN OXIDOREDUCTASE ELECTRON TRANSFER OXIDOREDUCTASE
Ref.: A REVERSE TCA CYCLE 2-OXOACID:FERREDOXIN OXIDOREDUC MAKES C-C BONDS FROM CO2. JOULE V. 3 595 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 C:601;
A:602;
A:601;
C:602;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
SF4 D:401;
B:401;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
351.64 Fe4 S4 [S]12...
TPP D:402;
B:402;
 Valid;
Valid;
 none;
none;
 submit data
425.314 C12 H19 N4 O7 P2 S Cc1c(...
MG D:403;
B:403;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6N2N 1.94 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF 2-OXOGLUTARATE:FERREDOXIN OXIDOREDUCTAS MAGNETOCOCCUS MARINUS MAGNETOCOCCUS MARINUS (STRAIN ATCC BAAJCM 17883 / MC-1) THIAMINE PYROPHOSPHATE [4FE-4S] CLUSTER CARBON FIXATION RTRICARBOXYLIC ACID CYCLE RTCA 2-OXOGLUTARATE:FERREDOXIN OXIDOREDUCTASE ELECTRON TRANSFER OXIDOREDUCTASE
Ref.: A REVERSE TCA CYCLE 2-OXOACID:FERREDOXIN OXIDOREDUC MAKES C-C BONDS FROM CO2. JOULE V. 3 595 2019
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 383 families.
1 6N2N - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 337 families.
1 6N2N - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 6N2N - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TPP; Similar ligands found: 48
No: Ligand ECFP6 Tc MDL keys Tc
1 TPP 1 1
2 V4E 0.891892 1
3 TDP 0.84 0.985714
4 TPS 0.816901 0.957143
5 NDQ 0.769231 0.909091
6 TMV 0.769231 0.958333
7 2TP 0.725 0.932432
8 VNP 0.721519 0.958904
9 VIB 0.621622 0.75
10 PYI 0.581395 0.887324
11 HTL 0.566667 0.958904
12 TDW 0.566667 0.972222
13 AUJ 0.55914 0.921053
14 N1T 0.556818 0.985714
15 FTP 0.551724 0.835616
16 THV 0.548387 0.958904
17 TPW 0.546512 0.9
18 WWF 0.542553 0.933333
19 TD6 0.540816 0.921053
20 THY 0.536842 0.945946
21 TOG 0.536082 0.921053
22 TDL 0.53125 0.897436
23 THW 0.530612 0.958904
24 TD9 0.53 0.921053
25 TD8 0.53 0.921053
26 TDK 0.525773 0.921053
27 D7K 0.490566 0.909091
28 R1T 0.489362 0.887324
29 S1T 0.489362 0.887324
30 TPU 0.483146 0.842105
31 5SR 0.479167 0.945205
32 T6F 0.476636 0.897436
33 T5X 0.476636 0.897436
34 1U0 0.474227 0.84
35 8PA 0.459459 0.945946
36 8EO 0.457447 0.92
37 8FL 0.457447 0.894737
38 TZD 0.451613 0.883117
39 O2T 0.45098 0.909091
40 TDM 0.443299 0.894737
41 8EL 0.442105 0.894737
42 G8G 0.44086 0.805195
43 TDN 0.415842 0.871795
44 THD 0.411765 0.839506
45 8N9 0.411765 0.839506
46 MP5 0.407895 0.676056
47 TD7 0.40566 0.85
48 DPX 0.4 0.734177
Similar Ligands (3D)
Ligand no: 1; Ligand: TPP; Similar ligands found: 4
No: Ligand Similarity coefficient
1 8EF 0.9955
2 TP9 0.9752
3 HTD 0.9623
4 HE3 0.9027
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6N2N; Ligand: TPP; Similar sites found with APoc: 6
This union binding pocket(no: 1) in the query (biounit: 6n2n.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 1T9D P22 5.41012
2 1T9D P22 5.41012
3 2C42 PYR 15.0685
4 2C42 TPP 15.0685
5 2C42 PYR 15.0685
6 2C42 TPP 15.0685
Pocket No.: 2; Query (leader) PDB : 6N2N; Ligand: TPP; Similar sites found with APoc: 6
This union binding pocket(no: 2) in the query (biounit: 6n2n.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 1T9D P22 5.41012
2 1T9D P22 5.41012
3 2C42 PYR 15.0685
4 2C42 TPP 15.0685
5 2C42 TPP 15.0685
6 2C42 PYR 15.0685
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