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 (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4G2R Kd = 35.8 uM H1L C15 H11 Cl F3 N O4 C[C@H](C(=....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4G2R Kd = 35.8 uM H1L C15 H11 Cl F3 N O4 C[C@H](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: H1L; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 H1L 1 1
2 D1L 0.457143 0.675
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4G2R; Ligand: H1L; Similar sites found: 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 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4G2R; Ligand: H1L; Similar sites found: 26
This union binding pocket(no: 2) in the query (biounit: 4g2r.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3FC4 EDO 0.04393 0.40108 2.11416
2 3S6X SIA GAL BGC 0.01493 0.41248 2.15385
3 3TXO 07U 0.004005 0.40403 2.26629
4 5H6S HDH 0.009245 0.42826 2.32558
5 4GJ3 0XP 0.01698 0.40137 2.64901
6 4CCW VKC 0.01261 0.41053 3.01003
7 4UYG 73B 0.01117 0.41655 3.18471
8 4FHT DHB 0.02014 0.40414 3.82166
9 2HJR CIT 0.0143 0.40665 4.26829
10 2XMY CDK 0.04932 0.40291 5.03356
11 4BHN BH9 0.008838 0.40098 5.08982
12 1E7S NAP 0.01838 0.40213 5.29595
13 1MLD CIT 0.006556 0.42828 5.41401
14 5G5G MCN 0.01771 0.40721 6.34249
15 4UYF 73B 0.00297 0.44905 6.49351
16 1VBO MAN 0.02135 0.4119 7.38255
17 4KPM BEN 0.001333 0.47578 7.5
18 2Z77 NCA 0.01982 0.40388 7.91367
19 3KP6 SAL 0.008321 0.41366 8.60927
20 5N18 8HZ 0.001827 0.45791 9.17431
21 3HRD MCN 0.02051 0.40209 12.5
22 3T3C 017 0.01213 0.40558 13.1313
23 4YDD MGD 0.04763 0.40861 13.5135
24 4YDD MD1 0.04763 0.40861 13.5135
25 4RJD TFP 0.01742 0.40561 16.6667
26 2I0D MUT 0.04805 0.40407 20.202
Pocket No.: 3; Query (leader) PDB : 4G2R; Ligand: H1L; Similar sites found: 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 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4G2R; Ligand: H1L; Similar sites found: 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 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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