Receptor
PDB id Resolution Class Description Source Keywords
1DRY 1.4 Å EC: 1.14.11.21 CRYSTAL STRUCTURE OF CLAVAMINATE SYNTHASE IN COMPLEX WITH FE OXOGLUTARATE AND N-ALPHA-L-ACETYL ARGININE STREPTOMYCES CLAVULIGERUS OXYGENASE TRIFUNCTIONAL ENZYME CLAVAMINATE SYNTHASE 1 OXIDOREDUCTASELYASE
Ref.: STRUCTURAL ORIGINS OF THE SELECTIVITY OF THE TRIFUN OXYGENASE CLAVAMINIC ACID SYNTHASE. NAT.STRUCT.BIOL. V. 7 127 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AAG A:331;
Valid;
none;
submit data
216.238 C8 H16 N4 O3 CC(=O...
AKG A:330;
Valid;
none;
submit data
146.098 C5 H6 O5 C(CC(...
FE2 A:332;
Part of Protein;
none;
submit data
55.845 Fe [Fe+2...
GOL A:328;
A:329;
A:900;
A:904;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:325;
A:901;
A:903;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1DRY 1.4 Å EC: 1.14.11.21 CRYSTAL STRUCTURE OF CLAVAMINATE SYNTHASE IN COMPLEX WITH FE OXOGLUTARATE AND N-ALPHA-L-ACETYL ARGININE STREPTOMYCES CLAVULIGERUS OXYGENASE TRIFUNCTIONAL ENZYME CLAVAMINATE SYNTHASE 1 OXIDOREDUCTASELYASE
Ref.: STRUCTURAL ORIGINS OF THE SELECTIVITY OF THE TRIFUN OXYGENASE CLAVAMINIC ACID SYNTHASE. NAT.STRUCT.BIOL. V. 7 127 2000
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1DS1 - AKG C5 H6 O5 C(CC(=O)O)....
2 1DRT - PCV C8 H14 N2 O4 C1CN(C1=O)....
3 1GVG - PCX C9 H16 N4 O3 [H]/N=C(/N....
4 1DRY - AKG C5 H6 O5 C(CC(=O)O)....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1DS1 - AKG C5 H6 O5 C(CC(=O)O)....
2 1DRT - PCV C8 H14 N2 O4 C1CN(C1=O)....
3 1GVG - PCX C9 H16 N4 O3 [H]/N=C(/N....
4 1DRY - AKG C5 H6 O5 C(CC(=O)O)....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1DS1 - AKG C5 H6 O5 C(CC(=O)O)....
2 1DRT - PCV C8 H14 N2 O4 C1CN(C1=O)....
3 1GVG - PCX C9 H16 N4 O3 [H]/N=C(/N....
4 1DRY - AKG C5 H6 O5 C(CC(=O)O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AAG; Similar ligands found: 21
No: Ligand ECFP6 Tc MDL keys Tc
1 AAG 1 1
2 OLN 0.714286 0.878049
3 SUG 0.6 0.880952
4 PA9 0.591837 0.607143
5 6DB 0.583333 0.9
6 M3R 0.571429 0.74
7 2W2 0.56 0.809524
8 AOR 0.55814 0.820513
9 CMA 0.54 0.755556
10 L06 0.479167 0.697674
11 G3M 0.469388 0.767442
12 NLQ 0.466667 0.707317
13 AN0 0.465116 0.619048
14 NLG 0.454545 0.634146
15 HRG 0.428571 0.8
16 PCX 0.428571 0.642857
17 AME 0.425532 0.622222
18 AHL 0.42 0.66
19 1OV 0.408163 0.625
20 SAC 0.404762 0.604651
21 ILO 0.4 0.756098
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 : 1DRY; Ligand: AKG; Similar sites found with APoc: 7
This union binding pocket(no: 1) in the query (biounit: 1dry.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 1NX4 AKG 5.12821
2 4M26 AKG 37.3457
3 6F6J CUW 39.5062
4 6F6J SIN 39.5062
5 2WBP SIN 39.6648
6 2WBP ZZU 39.6648
7 2OG7 SIN 40.7407
Pocket No.: 2; Query (leader) PDB : 1DRY; Ligand: AAG; Similar sites found with APoc: 7
This union binding pocket(no: 2) in the query (biounit: 1dry.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 1NX4 AKG 5.12821
2 4M26 AKG 37.3457
3 6F6J CUW 39.5062
4 6F6J SIN 39.5062
5 2WBP SIN 39.6648
6 2WBP ZZU 39.6648
7 2OG7 SIN 40.7407
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