Receptor
PDB id Resolution Class Description Source Keywords
6i2s 2.4 Å EC: 2.2.1.5 CRYSTAL STRUCTURE OF THE SUCA DOMAIN OF MYCOBACTERIUM SMEGMA (R802A) IN COMPLEX WITH GARA, FOLLOWING 2-OXOGLUTARATE SOAK MYCOBACTERIUM SMEGMATIS (STRAIN ATCC 7MC(2)155) OXOGLUTARATE DEHYDROGENASE DECARBOXYLASE OXIDOREDUCTASE
Ref.: STRUCTURAL INSIGHTS INTO THE FUNCTIONAL VERSATILITY FHA DOMAIN PROTEIN IN MYCOBACTERIAL SIGNALING. SCI.SIGNAL. V. 12 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:1301;
 Part of Protein;
 none;
 submit data
24.305 Mg [Mg+2...
TD6 A:1304;
 Valid;
 none;
 submit data
527.403 C16 H25 N4 O10 P2 S Cc1c(...
CA A:1302;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
PO4 A:1303;
 Invalid;
 none;
 submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6I2Q 2.15 Å EC: 2.2.1.5 CRYSTAL STRUCTURE OF THE WILD-TYPE SUCA DOMAIN OF MYCOBACTER SMEGMATIS KGD (ALPHA-KETOGLUTARATE DECARBOXYLASE), IN COMPLG ARA MYCOBACTERIUM SMEGMATIS (STRAIN ATCC 7MC(2)155) OXOGLUTARATE DEHYDROGENASE DECARBOXYLASE OXIDOREDUCTASE
Ref.: STRUCTURAL INSIGHTS INTO THE FUNCTIONAL VERSATILITY FHA DOMAIN PROTEIN IN MYCOBACTERIAL SIGNALING. SCI.SIGNAL. V. 12 2019
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6I2S - TD6 C16 H25 N4 O10 P2 S Cc1c(sc([n....
2 6I2R - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
3 6I2Q - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6I2S - TD6 C16 H25 N4 O10 P2 S Cc1c(sc([n....
2 6I2R - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
3 6I2Q - 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 2 families.
1 6I2S - TD6 C16 H25 N4 O10 P2 S Cc1c(sc([n....
2 6I2R - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
3 6I2Q - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TD6; Similar ligands found: 39
No: Ligand ECFP6 Tc MDL keys Tc
1 TD6 1 1
2 TD9 0.866667 1
3 TD8 0.866667 1
4 WWF 0.758242 0.935897
5 TDW 0.733333 0.947368
6 TOG 0.656566 1
7 HTL 0.625 0.960526
8 TDL 0.62 0.925
9 8PA 0.609091 0.923077
10 THV 0.59 0.935065
11 AUJ 0.584158 0.924051
12 THY 0.578431 0.923077
13 TDK 0.567308 0.9
14 5SR 0.554455 0.947368
15 O2T 0.552381 0.936709
16 T5X 0.544643 0.901235
17 T6F 0.544643 0.901235
18 THW 0.542056 0.935065
19 TPP 0.540816 0.921053
20 D7K 0.517544 0.888889
21 S1T 0.504854 0.842105
22 R1T 0.504854 0.842105
23 V4E 0.504854 0.921053
24 1U0 0.490566 0.822785
25 TPW 0.48 0.828947
26 PYI 0.466019 0.818182
27 TDP 0.457143 0.907895
28 TPS 0.425743 0.881579
29 8EO 0.420561 0.851852
30 2TP 0.416667 0.886076
31 NDQ 0.416667 0.843373
32 TMV 0.416667 0.884615
33 ZP1 0.414634 0.891566
34 TD7 0.413793 0.925
35 TPU 0.413462 0.780488
36 QSP 0.408333 0.902439
37 8FL 0.407407 0.829268
38 G8G 0.40566 0.790123
39 TDP DX5 0.403226 0.876543
Similar Ligands (3D)
Ligand no: 1; Ligand: TD6; Similar ligands found: 5
No: Ligand Similarity coefficient
1 TDP COI 0.9198
2 8N9 0.8813
3 THD 0.8719
4 TPP PYR 0.8671
5 TDM 0.8554
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6I2Q; Ligand: TPP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6i2q.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6I2Q; Ligand: TPP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6i2q.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
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