Ligand ID: 0WM


Drugbank ID:
DB08916
(Afatinib)


Indication:
Afatinib is a kinase inhibitor indicated as monotherapy [L2937] for the first-line [FDA Label] treatment of (a) Epidermal Growth Factor Receptor (EGFR) TKI (tyrosine kinase inhibitor)-naive adult patients with locally advanced or metastatic non-small cell lung cancer (NSCLC) whose tumours have non-resistant EGFR mutations as detected by an FDA-approved test [FDA Label], and (b) adult patients with locally advanced or metastatic NSCLC of squamous histology progressing on or after platinum-based chemotherapy [FDA Label, L2937].

Get human targets for 0WM in PDB (known and potential targets)

RESULTS FROM SUB-STRUCTURAL SIMILARITY SEARCHES MAPPED TO LIGAND '0WM' AND SARS-RELATED PROTEINS ONLY

1) User may click on the DrReposER ID (the first column) to get information on the binding sites and drug molecule.
2) Click View (the second last column) to view matched residues and superposition in the NGL viewer (upper right part).
3) User may also click on the Dock (the last column) to get script for molecular docking in UCSF Chimera throuh AutoDock Vina.

DrReposER ID / Desc. Hit
PDBID		 Hit
Macromolecule		 Res.
Matches		 View Interface RMSD Seq.
Identity (%)		 HETATM Dock
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4G5J_A_0WMA1102_1
(EPIDERMAL GROWTH
FACTOR RECEPTOR)		1q2w 3C-LIKE PROTEASE
(SARSr-CoV)		4 / 7
HIS A 172
ILE A 136
TYR A 161
HIS A 164
1.56A21.89
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4G5J_A_0WMA1102_1
(EPIDERMAL GROWTH
FACTOR RECEPTOR)		2amq 3C-LIKE PROTEINASE
(SARSr-CoV)		4 / 7
HIS B 172
ILE B 136
TYR B 161
HIS B 164
1.52A21.61
PJE  D   5 (-4.3A)
None
None
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4G5J_A_0WMA1103_1
(EPIDERMAL GROWTH
FACTOR RECEPTOR)		2g9t ORF1A POLYPROTEIN
(SARSr-CoV)		4 / 5
ASN L  62
MET L  63
HIS L  48
LEU R  45
1.80A17.51
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4G5J_A_0WMA1102_1
(EPIDERMAL GROWTH
FACTOR RECEPTOR)		2gz7 REPLICASE
POLYPROTEIN 1AB
(SARSr-CoV)		4 / 7
ILE A  43
TYR A  54
PRO A  52
HIS A  41
1.39A21.41
None
None
None
D3F  A 307 (-3.4A)
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4G5J_A_0WMA1102_1
(EPIDERMAL GROWTH
FACTOR RECEPTOR)		2qcy 3C-LIKE PROTEINASE
(SARSr-CoV)		4 / 7
PHE A 294
ILE A 200
PRO A 293
HIS A 246
1.59A21.63
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4G5J_A_0WMA1102_1
(EPIDERMAL GROWTH
FACTOR RECEPTOR)		3d0h ACE2
(Paguma
larvata;
Homo
sapiens;
SARSr-CoV)		4 / 7
PHE A 452
ILE A 513
TYR A 515
HIS A 505
1.28A19.23
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4G5J_A_0WMA1102_1
(EPIDERMAL GROWTH
FACTOR RECEPTOR)		3d62 3C-LIKE PROTEINASE
(SARSr-CoV)		4 / 7
PHE A 294
ILE A 200
PRO A 293
HIS A 246
1.60A20.79
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4G5J_A_0WMA1102_1
(EPIDERMAL GROWTH
FACTOR RECEPTOR)		3eaj 3C-LIKE PROTEINASE
(SARSr-CoV)		4 / 7
ILE A  43
TYR A  54
PRO A  52
HIS A  41
1.58A21.13
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4G5J_A_0WMA1102_1
(EPIDERMAL GROWTH
FACTOR RECEPTOR)		3f9f 3C-LIKE PROTEINASE
(SARSr-CoV)		4 / 7
ILE B  43
TYR B  54
PRO B  52
HIS B  41
1.57A22.55
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4G5J_A_0WMA1102_1
(EPIDERMAL GROWTH
FACTOR RECEPTOR)		3f9g 3C-LIKE PROTEINASE
(SARSr-CoV)		4 / 7
HIS B 172
ILE B 136
TYR B 161
HIS B 164
1.57A22.43
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4G5J_A_0WMA1102_1
(EPIDERMAL GROWTH
FACTOR RECEPTOR)		3scl ACE2
(Paguma
larvata;
Homo
sapiens;
SARSr-CoV)		4 / 7
PHE B 452
ILE B 513
TYR B 515
HIS B 505
1.24A19.73
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4G5J_A_0WMA1102_1
(EPIDERMAL GROWTH
FACTOR RECEPTOR)		5b6o 3C-LIKE PROTEINASE
(SARSr-CoV)		4 / 7
HIS B 172
ILE B 136
TYR B 161
HIS B 164
1.52A21.15
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4G5J_A_0WMA1102_1
(EPIDERMAL GROWTH
FACTOR RECEPTOR)		5c8s GUANINE-N7
METHYLTRANSFERASE
(SARSr-CoV)		4 / 7
PHE B 146
HIS B 148
ILE B 150
PRO B 141
1.31A20.80
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4G5J_A_0WMA1102_1
(EPIDERMAL GROWTH
FACTOR RECEPTOR)		5c8t GUANINE-N7
METHYLTRANSFERASE
(SARSr-CoV)		4 / 7
PHE B 146
HIS B 148
ILE B 150
PRO B 141
1.27A20.80
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4G5J_A_0WMA1103_1
(EPIDERMAL GROWTH
FACTOR RECEPTOR)		5nfy POLYPROTEIN 1AB
(SARS-COV
Frankfurt
1)		4 / 5
ASN C 388
ARG C 289
HIS C 427
LEU C 419
1.59A20.75
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4G5J_A_0WMA1102_1
(EPIDERMAL GROWTH
FACTOR RECEPTOR)		5nfy POLYPROTEIN 1AB
(SARS-COV
Frankfurt
1)		4 / 7
PHE B 384
TYR B 368
ILE B 372
HIS B 374
1.34A20.75
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4G5J_A_0WMA1102_1
(EPIDERMAL GROWTH
FACTOR RECEPTOR)		5x4r S PROTEIN
(MERS-CoV)		4 / 7
TYR A  64
ILE A  69
TYR A  71
PRO A  59
1.60A19.78
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4G5J_A_0WMA1102_1
(EPIDERMAL GROWTH
FACTOR RECEPTOR)		5x5f S PROTEIN
(MERS-CoV)		4 / 7
TYR B  64
ILE B  69
TYR B  71
PRO B  59
1.35A14.58
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4G5J_A_0WMA1102_1
(EPIDERMAL GROWTH
FACTOR RECEPTOR)		6acg SPIKE GLYCOPROTEIN
(SARSr-CoV)		4 / 7
TYR C1029
ILE C 891
TYR C1049
PRO C1051
1.57A14.36
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4G5J_A_0WMA1103_1
(EPIDERMAL GROWTH
FACTOR RECEPTOR)		6iex MHC CLASS I ANTIGEN
(Homo
sapiens)		4 / 5
ASN A 114
ARG A   6
MET A  98
HIS A   9
1.67A22.35
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4G5J_A_0WMA1102_1
(EPIDERMAL GROWTH
FACTOR RECEPTOR)		6m0j ACE2
(Homo
sapiens)		4 / 7
PHE A 452
ILE A 513
TYR A 515
HIS A 505
1.31A19.90
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4G5J_A_0WMA1103_1
(EPIDERMAL GROWTH
FACTOR RECEPTOR)		6m17 SODIUM-DEPENDENT
NEUTRAL AMINO ACID
TRANSPORTER B(0)AT1
(Homo
sapiens)		4 / 5
ASN A 354
ARG A 366
MET A 363
LEU A 344
1.59A19.41
NAG  A 705 (-2.5A)
None
None
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4G5J_A_0WMA1102_1
(EPIDERMAL GROWTH
FACTOR RECEPTOR)		6m18 ACE2
(Homo
sapiens)		4 / 7
PHE D 452
ILE D 513
TYR D 515
HIS D 505
1.29A15.40
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4G5J_A_0WMA1102_1
(EPIDERMAL GROWTH
FACTOR RECEPTOR)		6vw1 ACE2
(Homo
sapiens)		4 / 7
PHE B 452
ILE B 513
TYR B 515
HIS B 505
1.24A19.40
None