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Showing PDB: 6HRW
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Receptor
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Ligand
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Structure Biounit | Ligand Information
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Found one PDB record: 4Q5H
Receptor
PDB id
Resolution
Class
Description
Source
Keywords
6HRW
2.45 Å
NON-ENZYME:
TRANSCRIPT_TRANSLATE
ETHR2 IN COMPLEX WITH COMPOUND 1 (BDM14272)
MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV)
HELIX-TURN-HELIX TETR-FAMILY COMPLEX INHIBITOR DRUG DESITUBERCULOSIS ETHIONAMIDE DNA BINDING PROTEIN
Ref.:
A FRAGMENT-BASED APPROACH TOWARDS THE DISCOVERY OF N-SUBSTITUTED TROPINONES AS INHIBITORS OF MYCOBACTE TUBERCULOSIS TRANSCRIPTIONAL REGULATOR ETHR2. EUR J MED CHEM V. 167 426 2019
Ligand
Ligand
Chain:Residue
Validity
Ligand Warnings
Binding Data
NGL Viewer
Molecular Weight (Da)
Formula
SMILES
GNK
A:301;
Valid;
none;
ic50 = 1 uM
263.763
C15 H18 Cl N O
c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id
Resolution
Class
Description
Source
Keywords
6HS2
1.87 Å
NON-ENZYME:
TRANSCRIPT_TRANSLATE
ETHR2 IN COMPLEX WITH COMPOUND 31 (BDM76150)
MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV)
HELIX-TURN-HELIX TETR-FAMILY COMPLEX INHIBITOR DRUG DESITUBERCULOSIS ETHIONAMIDE DNA BINDING PROTEIN
Ref.:
A FRAGMENT-BASED APPROACH TOWARDS THE DISCOVERY OF N-SUBSTITUTED TROPINONES AS INHIBITORS OF MYCOBACTE TUBERCULOSIS TRANSCRIPTIONAL REGULATOR ETHR2. EUR J MED CHEM V. 167 426 2019
Members (9)
No:
PDB id
Binding Data
Representative ligand
Formula
Smiles
The
Class
containing this family consists of a total of
308
families.
1
6HRX
ic50 = 0.00000001 M
GO8
C8 H11 N5 S
CC(C)Sc1[n....
2
6HS0
ic50 = 0.00000001 M
GNW
C11 H15 Cl N2
c1cc(cc(c1....
3
6HRW
ic50 = 1 uM
GNK
C15 H18 Cl N O
c1cc(ccc1C....
4
5ICJ
-
69Y
C17 H19 F3 N2 O2
c1ccc(cc1)....
5
5N7O
-
69Y
C17 H19 F3 N2 O2
c1ccc(cc1)....
6
6HRZ
-
GO2
C8 H8 N4 S
[H]/N=C(/N....
7
6HRY
-
GOE
C10 H15 N3 O
CCCNC(=O)N....
8
6HS1
ic50 = 0.00000001 M
GO5
C16 H20 Cl N O
c1cc(ccc1C....
9
6HS2
ic50 = 0.00000001 M
GNZ
C16 H18 F3 N O
c1cc(ccc1C....
70% Homology Family (9)
No:
PDB id
Binding Data
Representative ligand
Formula
Smiles
The
Class
containing this family consists of a total of
266
families.
1
6HRX
ic50 = 0.00000001 M
GO8
C8 H11 N5 S
CC(C)Sc1[n....
2
6HS0
ic50 = 0.00000001 M
GNW
C11 H15 Cl N2
c1cc(cc(c1....
3
6HRW
ic50 = 1 uM
GNK
C15 H18 Cl N O
c1cc(ccc1C....
4
5ICJ
-
69Y
C17 H19 F3 N2 O2
c1ccc(cc1)....
5
5N7O
-
69Y
C17 H19 F3 N2 O2
c1ccc(cc1)....
6
6HRZ
-
GO2
C8 H8 N4 S
[H]/N=C(/N....
7
6HRY
-
GOE
C10 H15 N3 O
CCCNC(=O)N....
8
6HS1
ic50 = 0.00000001 M
GO5
C16 H20 Cl N O
c1cc(ccc1C....
9
6HS2
ic50 = 0.00000001 M
GNZ
C16 H18 F3 N O
c1cc(ccc1C....
50% Homology Family (9)
No:
PDB id
Binding Data
Representative ligand
Formula
Smiles
The
Class
containing this family consists of a total of
220
families.
1
6HRX
ic50 = 0.00000001 M
GO8
C8 H11 N5 S
CC(C)Sc1[n....
2
6HS0
ic50 = 0.00000001 M
GNW
C11 H15 Cl N2
c1cc(cc(c1....
3
6HRW
ic50 = 1 uM
GNK
C15 H18 Cl N O
c1cc(ccc1C....
4
5ICJ
-
69Y
C17 H19 F3 N2 O2
c1ccc(cc1)....
5
5N7O
-
69Y
C17 H19 F3 N2 O2
c1ccc(cc1)....
6
6HRZ
-
GO2
C8 H8 N4 S
[H]/N=C(/N....
7
6HRY
-
GOE
C10 H15 N3 O
CCCNC(=O)N....
8
6HS1
ic50 = 0.00000001 M
GO5
C16 H20 Cl N O
c1cc(ccc1C....
9
6HS2
ic50 = 0.00000001 M
GNZ
C16 H18 F3 N O
c1cc(ccc1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GNK; Similar ligands found: 3
No:
Ligand
ECFP6 Tc
MDL keys Tc
1
GNK
1
1
2
GO5
0.8125
0.875
3
GNZ
0.673077
0.880952
Similar Ligands (3D)
Ligand no: 1; Ligand: GNK; Similar ligands found: 10
No:
Ligand
Similarity coefficient
1
ESE
0.9029
2
ESJ
0.8903
3
OFZ
0.8873
4
KHP
0.8806
5
J2N
0.8656
6
39E
0.8633
7
AHR AHR
0.8625
8
RDY
0.8595
9
39B
0.8576
10
S45
0.8521
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6HS2; Ligand: GNZ; 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: 6hs2.bio1) has
25 residues
No:
Leader PDB
Ligand
Sequence Similarity
APoc FAQ