Receptor
PDB id Resolution Class Description Source Keywords
5HN6 2.5 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF BETA-DECARBOXYLATING DEHYDROGENASE (TK0 THERMOCOCCUS KODAKARENSIS COMPLEXED WITH MN AND 3-ISOPROPYL THERMOCOCCUS KODAKARENSIS (STRAIN ATCC/ JCM 12380 / KOD1) HOMOISOCITRATE DEHYDROGENASE BETA-DECARBOXYLATING DEHYDROGEOXIDOREDUCTASE
Ref.: STRUCTURE AND FUNCTION OF AN ANCESTRAL-TYPE BETA-DECARBOXYLATING DEHYDROGENASE FROM THERMOCOCCU KODAKARENSIS BIOCHEM. J. V. 474 105 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IPM A:401;
Valid;
none;
submit data
176.167 C7 H12 O5 CC(C)...
MPD A:403;
Invalid;
none;
submit data
118.174 C6 H14 O2 C[C@@...
MN A:402;
Part of Protein;
none;
submit data
54.938 Mn [Mn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5HN6 2.5 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF BETA-DECARBOXYLATING DEHYDROGENASE (TK0 THERMOCOCCUS KODAKARENSIS COMPLEXED WITH MN AND 3-ISOPROPYL THERMOCOCCUS KODAKARENSIS (STRAIN ATCC/ JCM 12380 / KOD1) HOMOISOCITRATE DEHYDROGENASE BETA-DECARBOXYLATING DEHYDROGEOXIDOREDUCTASE
Ref.: STRUCTURE AND FUNCTION OF AN ANCESTRAL-TYPE BETA-DECARBOXYLATING DEHYDROGENASE FROM THERMOCOCCU KODAKARENSIS BIOCHEM. J. V. 474 105 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 5HN6 - IPM C7 H12 O5 CC(C)[C@@H....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 5HN6 - IPM C7 H12 O5 CC(C)[C@@H....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4Y1P - IPM C7 H12 O5 CC(C)[C@@H....
2 1A05 - IPM C7 H12 O5 CC(C)[C@@H....
3 5J32 Kd = 8.3 uM IPM C7 H12 O5 CC(C)[C@@H....
4 3TY3 - GGG C6 H11 N3 O4 C(C(=O)NCC....
5 2Y42 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
6 2Y41 - IPM C7 H12 O5 CC(C)[C@@H....
7 1HEX Ki = 614.6 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
8 5HN6 - IPM C7 H12 O5 CC(C)[C@@H....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IPM; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 IPM 1 1
2 TLA 0.47619 0.8
3 LAC 0.47619 0.631579
4 TAR 0.47619 0.8
5 2OP 0.47619 0.631579
6 SRT 0.47619 0.8
7 LFC 0.428571 0.789474
8 GAE 0.416667 0.8
9 LGT 0.416667 0.8
10 RAT 0.416667 0.8
11 DXX 0.409091 0.7
12 3LR 0.4 0.625
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5HN6; Ligand: IPM; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5hn6.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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