Receptor
PDB id Resolution Class Description Source Keywords
4JN6 1.93 Å EC: 4.1.3.39 CRYSTAL STRUCTURE OF THE ALDOLASE-DEHYDROGENASE COMPLEX FROM MYCOBACTERIUM TUBERCULOSIS HRV37 MYCOBACTERIUM TUBERCULOSIS ROSSMANN FOLD TIM BARREL ALDOLASE-DEHYDROGENASE LYASE- OXIDOREDUCTASE COMPLEX
Ref.: CHARACTERIZATION OF AN ALDOLASE-DEHYDROGENASE COMPL THE CHOLESTEROL DEGRADATION PATHWAY OF MYCOBACTERIU TUBERCULOSIS. BIOCHEMISTRY V. 52 3502 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA C:402;
Part of Protein;
none;
submit data
22.99 Na [Na+]
MN A:402;
C:403;
Part of Protein;
Part of Protein;
none;
none;
submit data
54.938 Mn [Mn+2...
OXL A:401;
C:401;
Valid;
Valid;
none;
none;
submit data
88.019 C2 O4 C(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4JN6 1.93 Å EC: 4.1.3.39 CRYSTAL STRUCTURE OF THE ALDOLASE-DEHYDROGENASE COMPLEX FROM MYCOBACTERIUM TUBERCULOSIS HRV37 MYCOBACTERIUM TUBERCULOSIS ROSSMANN FOLD TIM BARREL ALDOLASE-DEHYDROGENASE LYASE- OXIDOREDUCTASE COMPLEX
Ref.: CHARACTERIZATION OF AN ALDOLASE-DEHYDROGENASE COMPL THE CHOLESTEROL DEGRADATION PATHWAY OF MYCOBACTERIU TUBERCULOSIS. BIOCHEMISTRY V. 52 3502 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4JN6 - OXL C2 O4 C(=O)(C(=O....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4JN6 - OXL C2 O4 C(=O)(C(=O....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4JN6 - OXL C2 O4 C(=O)(C(=O....
2 1NVM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: OXL; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 OXL 1 1
2 MLI 0.416667 0.642857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4JN6; Ligand: OXL; Similar sites found: 24
This union binding pocket(no: 1) in the query (biounit: 4jn6.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1Q6D GLC GLC 0.0231 0.42217 1.96078
2 3TXO 07U 0.01859 0.40323 2.28758
3 2V77 PAY 0.01802 0.41517 2.61438
4 3UXL CFI 0.04027 0.41446 4.33526
5 2C4I BTN 0.01595 0.40055 4.79705
6 5KBE IPH 0.005219 0.40906 4.80349
7 3AGC RCC 0.01221 0.42039 5.43478
8 4C1K PEP 0.01759 0.4068 6.87023
9 4CSD MFU 0.007784 0.40343 6.98529
10 2Z93 END 0.006271 0.42929 7.79817
11 1REQ DCA 0.04068 0.40757 8.82353
12 1SR9 KIV 0.0000001214 0.6553 9.24856
13 3T7S SAM 0.02042 0.40292 9.32836
14 5IXH OTP 0.04117 0.40242 9.93789
15 1JXZ BCA 0.032 0.40057 10.0372
16 4NG2 OHN 0.01278 0.41825 10.6195
17 3MI3 LYS 0.000005129 0.57524 10.6936
18 3U6W KIV 0.0000002347 0.55775 10.6936
19 2ZYF AKG 0.000000856 0.50416 15.6863
20 3BLI PYR 0.000000006593 0.71623 18.3976
21 3BLI ACO 0.00000006677 0.71623 18.3976
22 5X30 7XF 0.009932 0.4177 28.4314
23 5X30 4LM 0.0118 0.41498 28.4314
24 1RQH PYR 0.0006574 0.46001 31.7919
Pocket No.: 2; Query (leader) PDB : 4JN6; Ligand: OXL; 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: 4jn6.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback