Receptor
PDB id Resolution Class Description Source Keywords
4g2r 2.28 Å EC: 6.4.1.3 CRYSTAL STRUCTURE OF THE CARBOXYLTRANSFERASE SUBUNIT OF ACC COMPLEX WITH INHIBITOR HALOXYFOP FROM MYCOBACTERIUM TUBERCU MYCOBACTERIUM TUBERCULOSIS STRUCTURAL GENOMICS TB STRUCTURAL GENOMICS CONSORTIUM TBSGCROTONASE SUPER FAMILY CARBOXYLTRANSFERASE TRANSFERASE-HECOMPLEX TRANSFERASE TRANSFERASE-TRANSFERASE INHIBITOR COM
Ref.: STRUCTURE, ACTIVITY, AND INHIBITION OF THE CARBOXYLTRANSFERASE BETA-SUBUNIT OF ACETYL COENZYME CARBOXYLASE (ACCD6) FROM MYCOBACTERIUM TUBERCULOSIS ANTIMICROB.AGENTS CHEMOTHER. V. 58 6122 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
H1L B:502;
A:502;
A:501;
B:501;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Kd = 35.8 uM
361.7 C15 H11 Cl F3 N O4 C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4G2R 2.28 Å EC: 6.4.1.3 CRYSTAL STRUCTURE OF THE CARBOXYLTRANSFERASE SUBUNIT OF ACC COMPLEX WITH INHIBITOR HALOXYFOP FROM MYCOBACTERIUM TUBERCU MYCOBACTERIUM TUBERCULOSIS STRUCTURAL GENOMICS TB STRUCTURAL GENOMICS CONSORTIUM TBSGCROTONASE SUPER FAMILY CARBOXYLTRANSFERASE TRANSFERASE-HECOMPLEX TRANSFERASE TRANSFERASE-TRANSFERASE INHIBITOR COM
Ref.: STRUCTURE, ACTIVITY, AND INHIBITION OF THE CARBOXYLTRANSFERASE BETA-SUBUNIT OF ACETYL COENZYME CARBOXYLASE (ACCD6) FROM MYCOBACTERIUM TUBERCULOSIS ANTIMICROB.AGENTS CHEMOTHER. V. 58 6122 2014
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6PK2 - ORJ C16 H13 F N2 O3 S CNC(=O)Cc1....
2 4G2R Kd = 35.8 uM H1L C15 H11 Cl F3 N O4 C[C@H](C(=....
3 6P7U - FTJ C17 H13 Cl N2 O4 C[C@H](C(=....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6PK2 - ORJ C16 H13 F N2 O3 S CNC(=O)Cc1....
2 4G2R Kd = 35.8 uM H1L C15 H11 Cl F3 N O4 C[C@H](C(=....
3 6P7U - FTJ C17 H13 Cl N2 O4 C[C@H](C(=....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1XNY - 1VU C24 H40 N7 O17 P3 S CCC(=O)SCC....
2 3IB9 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
3 6PK2 - ORJ C16 H13 F N2 O3 S CNC(=O)Cc1....
4 4G2R Kd = 35.8 uM H1L C15 H11 Cl F3 N O4 C[C@H](C(=....
5 6P7U - FTJ C17 H13 Cl N2 O4 C[C@H](C(=....
6 1ON3 - DXX C4 H6 O4 CC(C(=O)O)....
7 1ON9 - MCA C25 H40 N7 O19 P3 S C[C@H](C(=....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: H1L; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 H1L 1 1
2 O0D 0.693548 0.9
3 D1L 0.457143 0.675
4 FTJ 0.443038 0.755556
Similar Ligands (3D)
Ligand no: 1; Ligand: H1L; Similar ligands found: 6
No: Ligand Similarity coefficient
1 80R 0.8898
2 9HK 0.8815
3 RLA 0.8756
4 BPM 0.8735
5 F6F 0.8551
6 JPA 0.8509
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4G2R; Ligand: H1L; 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: 4g2r.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4G2R; Ligand: H1L; 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: 4g2r.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4G2R; Ligand: H1L; 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: 4g2r.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4G2R; Ligand: H1L; 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: 4g2r.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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