Receptor
PDB id Resolution Class Description Source Keywords
5C3R 2.35 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF THE FULL-LENGTH NEUROSPORA CRASSA T7H I WITH ALPHA-KG AND 5-HYDROXYMETHYLURACIL (5HMU) NEUROSPORA CRASSA DIOXYGENASE SUBSTRATE B DSBH FOLD OXIDOREDUCTASE
Ref.: MOLECULAR BASIS FOR THE SUBSTRATE SPECIFICITY AND C MECHANISM OF THYMINE-7-HYDROXYLASE IN FUNGI NUCLEIC ACIDS RES. V. 43 10026 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NI D:401;
B:401;
C:401;
A:401;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
58.693 Ni [Ni+2...
EDO B:405;
C:405;
A:407;
D:405;
D:406;
A:406;
A:409;
D:404;
A:404;
C:404;
A:408;
A:405;
B:404;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
HMU A:403;
D:403;
B:403;
C:403;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 30.5 uM
142.113 C5 H6 N2 O3 C1=C(...
AKG A:402;
D:402;
C:402;
B:402;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 34.4 uM
146.098 C5 H6 O5 C(CC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5C3R 2.35 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF THE FULL-LENGTH NEUROSPORA CRASSA T7H I WITH ALPHA-KG AND 5-HYDROXYMETHYLURACIL (5HMU) NEUROSPORA CRASSA DIOXYGENASE SUBSTRATE B DSBH FOLD OXIDOREDUCTASE
Ref.: MOLECULAR BASIS FOR THE SUBSTRATE SPECIFICITY AND C MECHANISM OF THYMINE-7-HYDROXYLASE IN FUNGI NUCLEIC ACIDS RES. V. 43 10026 2015
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 352 families.
1 5C3P Kd = 34.4 uM AKG C5 H6 O5 C(CC(=O)O)....
2 5C3R Kd = 30.5 uM HMU C5 H6 N2 O3 C1=C(C(=O)....
3 5C3S Kd = 34.4 uM AKG C5 H6 O5 C(CC(=O)O)....
4 5C3Q Kd = 32 uM TDR C5 H6 N2 O2 CC1=CNC(=O....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 311 families.
1 5C3P Kd = 34.4 uM AKG C5 H6 O5 C(CC(=O)O)....
2 5C3R Kd = 30.5 uM HMU C5 H6 N2 O3 C1=C(C(=O)....
3 5C3S Kd = 34.4 uM AKG C5 H6 O5 C(CC(=O)O)....
4 5C3Q Kd = 32 uM TDR C5 H6 N2 O2 CC1=CNC(=O....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 207 families.
1 5C3P Kd = 34.4 uM AKG C5 H6 O5 C(CC(=O)O)....
2 5C3R Kd = 30.5 uM HMU C5 H6 N2 O3 C1=C(C(=O)....
3 5C3S Kd = 34.4 uM AKG C5 H6 O5 C(CC(=O)O)....
4 5C3Q Kd = 32 uM TDR C5 H6 N2 O2 CC1=CNC(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HMU; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 HMU 1 1
2 URF 0.4 0.74
3 WBU 0.4 0.72549
Ligand no: 2; Ligand: AKG; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 AKG 1 1
2 SIN 0.526316 0.833333
3 OOG 0.5 0.947368
4 69O 0.458333 0.714286
5 2IT 0.423077 0.615385
6 SHF 0.416667 0.666667
7 3PY 0.409091 0.652174
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5C3R; Ligand: HMU; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 5c3r.bio4) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 5O9W AKG 34.0599
2 5LUN OGA 34.1108
3 1GP6 SIN 38.7755
4 1GP6 QUE 38.7755
5 1GP6 DH2 38.7755
Pocket No.: 2; Query (leader) PDB : 5C3R; Ligand: AKG; Similar sites found with APoc: 5
This union binding pocket(no: 2) in the query (biounit: 5c3r.bio4) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 5O9W AKG 34.0599
2 5LUN OGA 34.1108
3 1GP6 SIN 38.7755
4 1GP6 QUE 38.7755
5 1GP6 DH2 38.7755
Pocket No.: 3; Query (leader) PDB : 5C3R; Ligand: HMU; Similar sites found with APoc: 5
This union binding pocket(no: 3) in the query (biounit: 5c3r.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 5O9W AKG 34.0599
2 5LUN OGA 34.1108
3 1GP6 SIN 38.7755
4 1GP6 QUE 38.7755
5 1GP6 DH2 38.7755
Pocket No.: 4; Query (leader) PDB : 5C3R; Ligand: AKG; Similar sites found with APoc: 5
This union binding pocket(no: 4) in the query (biounit: 5c3r.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 5O9W AKG 34.0599
2 5LUN OGA 34.1108
3 1GP6 SIN 38.7755
4 1GP6 QUE 38.7755
5 1GP6 DH2 38.7755
Pocket No.: 5; Query (leader) PDB : 5C3R; Ligand: AKG; Similar sites found with APoc: 5
This union binding pocket(no: 5) in the query (biounit: 5c3r.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 5O9W AKG 34.0599
2 5LUN OGA 34.1108
3 1GP6 SIN 38.7755
4 1GP6 DH2 38.7755
5 1GP6 QUE 38.7755
Pocket No.: 6; Query (leader) PDB : 5C3R; Ligand: HMU; Similar sites found with APoc: 5
This union binding pocket(no: 6) in the query (biounit: 5c3r.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 5O9W AKG 34.0599
2 5LUN OGA 34.1108
3 1GP6 SIN 38.7755
4 1GP6 DH2 38.7755
5 1GP6 QUE 38.7755
Pocket No.: 7; Query (leader) PDB : 5C3R; Ligand: HMU; Similar sites found with APoc: 3
This union binding pocket(no: 7) in the query (biounit: 5c3r.bio3) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5O9W AKG 34.0599
2 5LUN OGA 34.1108
3 5LUN OGA 34.1108
Pocket No.: 8; Query (leader) PDB : 5C3R; Ligand: AKG; Similar sites found with APoc: 3
This union binding pocket(no: 8) in the query (biounit: 5c3r.bio3) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5O9W AKG 34.0599
2 5LUN OGA 34.1108
3 5LUN OGA 34.1108
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