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Receptor
PDB id Resolution Class Description Source Keywords
3IB9 2 Å EC: 6.4.1.3 PROPIONYL-COA CARBOXYLASE BETA SUBUNIT, D422L STREPTOMYCES COELICOLOR ACCASE PCCASE ACC PCC PROPIONYL-COA CT CARBOXYLTRANSFEPOLYKETIDE FATTY ACID PKS FAS POLYKETIDE SYNTHASE FATTSYNTHASE CARBOXYLASE BETA SUBUNIT PCCB ACYL-COA ACYL-CCARBOXYLASE STREPTOMCES STREPTOMYCES COELICOLOR BIOTIN BIOSYNTHETIC PROTEIN
Ref.: CRYSTAL STRUCTURES AND MUTATIONAL ANALYSES OF ACYL-CARBOXYLASE BETA SUBUNIT OF STREPTOMYCES COELICOLOR BIOCHEMISTRY V. 49 7367 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BTN A:5600;
B:5601;
Valid;
Valid;
none;
none;
submit data
244.311 C10 H16 N2 O3 S C1[C@...
SO4 A:531;
B:531;
Invalid;
Invalid;
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
3IB9 2 Å EC: 6.4.1.3 PROPIONYL-COA CARBOXYLASE BETA SUBUNIT, D422L STREPTOMYCES COELICOLOR ACCASE PCCASE ACC PCC PROPIONYL-COA CT CARBOXYLTRANSFEPOLYKETIDE FATTY ACID PKS FAS POLYKETIDE SYNTHASE FATTSYNTHASE CARBOXYLASE BETA SUBUNIT PCCB ACYL-COA ACYL-CCARBOXYLASE STREPTOMCES STREPTOMYCES COELICOLOR BIOTIN BIOSYNTHETIC PROTEIN
Ref.: CRYSTAL STRUCTURES AND MUTATIONAL ANALYSES OF ACYL-CARBOXYLASE BETA SUBUNIT OF STREPTOMYCES COELICOLOR BIOCHEMISTRY V. 49 7367 2010
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1XNY - BTN C10 H16 N2 O3 S C1[C@H]2[C....
2 3IB9 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1XNY - BTN C10 H16 N2 O3 S C1[C@H]2[C....
2 3IB9 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1XNY - BTN C10 H16 N2 O3 S C1[C@H]2[C....
2 3IB9 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
3 4G2R Kd = 35.8 uM H1L C15 H11 Cl F3 N O4 C[C@H](C(=....
4 1ON3 - DXX C4 H6 O4 CC(C(=O)O)....
5 1ON9 - MCA C25 H40 N7 O19 P3 S C[C@H](C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BTN; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 BTQ 1 1
2 BTN 1 1
3 SHM 0.884615 1
4 SNR 0.807692 1
5 BH7 0.734375 0.921569
6 IMI 0.644068 0.803922
7 BTI 0.62069 0.914894
8 B1R 0.6 0.632353
9 BYT 0.581081 0.87037
10 BNI 0.554054 0.656716
11 41M 0.554054 0.830189
12 B9P 0.5 0.796296
13 ZOF 0.493333 0.833333
14 LUV 0.476744 0.745763
15 NVZ 0.457143 0.75
16 LH3 0.455556 0.666667
17 BSO 0.454545 0.79661
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3IB9; Ligand: BTN; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 3ib9.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 6CWH 6LA 9.34066
Pocket No.: 2; Query (leader) PDB : 3IB9; Ligand: BTN; 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: 3ib9.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3IB9; Ligand: BTN; 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: 3ib9.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3IB9; Ligand: BTN; 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: 3ib9.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3IB9; Ligand: BTN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3ib9.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3IB9; Ligand: BTN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3ib9.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3IB9; Ligand: BTN; Similar sites found with APoc: 1
This union binding pocket(no: 7) in the query (biounit: 3ib9.bio2) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 1NZY BCA 2.97398
Pocket No.: 8; Query (leader) PDB : 3IB9; Ligand: BTN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3ib9.bio2) has 6 residues
No: Leader PDB Ligand Sequence Similarity
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