Receptor
PDB id Resolution Class Description Source Keywords
5NCJ 1.53 Å EC: 7.-.-.- GRIE IN COMPLEX WITH MANGANESE, SUCCINATE AND (2S,4R)-5-HYDR STREPTOMYCES SP. DSM 40835 FE(II)/ALPHA-KETOGLUTARATE DEPENDENT DIOXYGENASE HYDROXYLASHEME IRON PROTEIN LEUCINE HYDROXYLASE 5-HYDROXYLEUCINE (HYDROXYLEUCINE 4-METHYL-PROLINE GRISELIMYCIN METHYL-GRISOXIDOREDUCTASE
Ref.: BIOSYNTHESIS OF METHYL-PROLINE CONTAINING GRISELIMY NATURAL PRODUCTS WITH ANTI-TUBERCULOSIS ACTIVITY. CHEM SCI V. 8 7521 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SIN A:302;
B:302;
Valid;
Valid;
none;
none;
submit data
118.088 C4 H6 O4 C(CC(...
HL5 B:303;
A:303;
Valid;
Valid;
none;
none;
submit data
147.172 C6 H13 N O3 C[C@H...
MN B:301;
A:301;
Part of Protein;
Part of Protein;
none;
none;
submit data
54.938 Mn [Mn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5NCJ 1.53 Å EC: 7.-.-.- GRIE IN COMPLEX WITH MANGANESE, SUCCINATE AND (2S,4R)-5-HYDR STREPTOMYCES SP. DSM 40835 FE(II)/ALPHA-KETOGLUTARATE DEPENDENT DIOXYGENASE HYDROXYLASHEME IRON PROTEIN LEUCINE HYDROXYLASE 5-HYDROXYLEUCINE (HYDROXYLEUCINE 4-METHYL-PROLINE GRISELIMYCIN METHYL-GRISOXIDOREDUCTASE
Ref.: BIOSYNTHESIS OF METHYL-PROLINE CONTAINING GRISELIMY NATURAL PRODUCTS WITH ANTI-TUBERCULOSIS ACTIVITY. CHEM SCI V. 8 7521 2017
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 293 families.
1 5NCJ - HL5 C6 H13 N O3 C[C@H](C[C....
2 5NCI - AKG C5 H6 O5 C(CC(=O)O)....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 5NCJ - HL5 C6 H13 N O3 C[C@H](C[C....
2 5NCI - AKG C5 H6 O5 C(CC(=O)O)....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 204 families.
1 5NCJ - HL5 C6 H13 N O3 C[C@H](C[C....
2 5NCI - AKG C5 H6 O5 C(CC(=O)O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SIN; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 SIN 1 1
2 3OH 0.6 0.65
3 SHF 0.588235 0.684211
4 BUA 0.5625 0.611111
5 SLP 0.5625 0.6
6 0L1 0.5625 0.833333
7 GUA 0.5625 0.882353
8 AKG 0.526316 0.833333
9 PML 0.5 0.789474
10 MLA 0.5 0.722222
11 2IT 0.5 0.625
12 SSN 0.473684 0.866667
13 AZ1 0.473684 0.75
14 OKG 0.454545 0.7
15 TCE 0.45 0.625
16 SHO 0.428571 0.619048
17 9J3 0.416667 0.608696
Ligand no: 2; Ligand: HL5; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 HL5 1 1
2 LEU 0.551724 0.740741
3 DSN 0.518519 0.814815
4 SER 0.518519 0.814815
5 DBB 0.464286 0.730769
6 ABA 0.464286 0.730769
7 DCY 0.448276 0.740741
8 CYS 0.448276 0.740741
9 C2N 0.448276 0.703704
10 HSE 0.419355 0.793103
11 2RA 0.413793 0.666667
12 DAL 0.407407 0.6
13 ALA 0.407407 0.6
14 NVA 0.40625 0.777778
15 AS2 0.40625 0.678571
16 HCS 0.40625 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5NCJ; Ligand: SIN; 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: 5ncj.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5NCJ; Ligand: HL5; 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: 5ncj.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5NCJ; Ligand: HL5; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5ncj.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5NCJ; Ligand: SIN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5ncj.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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