Ligand ID: 5AE


Drugbank ID:
DB00928
(Azacitidine)


Indication:
For treatment of patients with the following French-American-British myelodysplastic syndrome subtypes: refractory anemia or refractory anemia with ringed sideroblasts (if accompanied by neutropenia or thrombocytopenia or requiring transfusions), refractory anemia with excess blasts, refractory anemia with excess blasts in transformation (now classified as acute myelogenous leukemia with multilineage dysplasia), and chronic myelomonocytic leukemia.

Get human targets for 5AE in PDB (known and potential targets)

RESULTS FROM SUB-STRUCTURAL SIMILARITY SEARCHES MAPPED TO LIGAND '5AE' 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.
4QD3_A_5AEA201_1
(PEPTIDYL-TRNA
HYDROLASE)		1q2w 3C-LIKE PROTEASE
(SARSr-CoV)		5 / 9
LEU B 177
GLY B 174
HIS B 164
VAL B 148
SER B 147
1.57A20.63
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.
4QD3_A_5AEA201_1
(PEPTIDYL-TRNA
HYDROLASE)		1z1j 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 9
HIS A  41
GLY A 146
HIS A 164
VAL A  20
VAL A  42
1.57A21.22
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.
4QD3_A_5AEA201_1
(PEPTIDYL-TRNA
HYDROLASE)		2ahm REPLICASE
POLYPROTEIN 1AB,
LIGHT CHAIN
(SARSr-CoV)		5 / 9
HIS B  41
VAL C  17
SER C  20
VAL B  16
LEU B  19
1.58A21.79
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.
4QD3_A_5AEA201_1
(PEPTIDYL-TRNA
HYDROLASE)		2d2d 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 9
LEU A 177
GLY A 174
HIS A 164
VAL A 148
SER A 147
1.55A20.57
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.
4QD3_A_5AEA201_1
(PEPTIDYL-TRNA
HYDROLASE)		2gt8 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 9
LEU A 177
GLY A 174
HIS A 164
VAL A 148
SER A 147
1.55A20.83
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.
4QD3_A_5AEA201_1
(PEPTIDYL-TRNA
HYDROLASE)		2op9 REPLICASE
POLYPROTEIN 1AB
(PP1AB, ORF1AB)
3C-LIKE PROTEINASE
(3CL-PRO, 3CLP)
(SARSr-CoV)		5 / 9
LEU A 177
GLY A 174
HIS A 164
VAL A 148
SER A 147
1.52A20.58
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.
4QD3_A_5AEA201_1
(PEPTIDYL-TRNA
HYDROLASE)		2pwx 3C-LIKE PROTEINASE
(SARS-COV
BJ01)		5 / 9
LEU A 177
GLY A 174
HIS A 164
VAL A 148
SER A 147
1.57A21.57
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.
4QD3_A_5AEA201_1
(PEPTIDYL-TRNA
HYDROLASE)		2qc2 3C-LIKE PROTEINASE
(-)		5 / 9
LEU B 177
GLY B 174
HIS B 164
VAL B 148
SER B 147
1.57A21.41
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.
4QD3_A_5AEA201_1
(PEPTIDYL-TRNA
HYDROLASE)		2qcy 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 9
LEU A 177
GLY A 174
HIS A 164
VAL A 148
SER A 147
1.56A19.94
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.
4QD3_A_5AEA201_1
(PEPTIDYL-TRNA
HYDROLASE)		2qiq REPLICASE
POLYPROTEIN 1AB
(SARSr-CoV)		5 / 9
HIS A  41
GLY A 146
HIS A 164
VAL A  20
VAL A  42
1.53A20.65
CYV  A 302 ( 3.8A)
None
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.
4QD3_A_5AEA201_1
(PEPTIDYL-TRNA
HYDROLASE)		2vj1 MAIN PROTEINASE
(SARSr-CoV)		5 / 9
LEU A 177
GLY A 174
HIS A 164
VAL A 148
SER A 147
1.55A20.70
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.
4QD3_A_5AEA201_1
(PEPTIDYL-TRNA
HYDROLASE)		3aw1 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 9
LEU A 177
GLY A 174
HIS A 164
VAL A 148
SER A 147
1.51A20.90
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.
4QD3_A_5AEA201_1
(PEPTIDYL-TRNA
HYDROLASE)		3bgf F26G19 FAB
(Mus
musculus)		5 / 9
GLY L 158
VAL L 132
SER L 131
VAL L 133
LEU H 143
1.56A19.55
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.
4QD3_A_5AEA201_1
(PEPTIDYL-TRNA
HYDROLASE)		3ea7 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 9
LEU A 177
GLY A 174
HIS A 164
VAL A 148
SER A 147
1.55A20.58
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.
4QD3_A_5AEA201_1
(PEPTIDYL-TRNA
HYDROLASE)		3eaj 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 9
LEU A 177
GLY A 174
HIS A 164
VAL A 148
SER A 147
1.56A20.58
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.
4QD3_A_5AEA201_1
(PEPTIDYL-TRNA
HYDROLASE)		3f9g 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 9
LEU A 177
GLY A 174
HIS A 164
VAL A 148
SER A 147
1.57A20.83
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.
4QD3_A_5AEA201_1
(PEPTIDYL-TRNA
HYDROLASE)		3f9h 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 9
HIS B  41
GLY B 146
HIS B 164
VAL B  20
VAL B  42
1.53A21.09
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.
4QD3_A_5AEA201_1
(PEPTIDYL-TRNA
HYDROLASE)		3m3s 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 9
LEU B 177
GLY B 174
HIS B 164
VAL B 148
SER B 147
1.55A21.54
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.
4QD3_A_5AEA201_1
(PEPTIDYL-TRNA
HYDROLASE)		3m3v 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 9
LEU B 177
GLY B 174
HIS B 164
VAL B 148
SER B 147
1.55A20.45
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.
4QD3_A_5AEA201_1
(PEPTIDYL-TRNA
HYDROLASE)		3scl ACE2
(Paguma
larvata;
Homo
sapiens;
SARSr-CoV)		5 / 9
HIS A 401
LEU A 558
GLY A 561
ASN A 394
VAL A 404
1.56A14.77
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.
4QD3_A_5AEA201_1
(PEPTIDYL-TRNA
HYDROLASE)		3vb6 3C-LIKE PROTEINASE
C6Z INHIBITOR
(SARSr-CoV)		5 / 9
HIS A 164
LEU A  87
GLY A  29
VAL A  42
LEU E   6
1.51A20.90
None
None
None
None
0JU  E   7 ( 4.3A)
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.
4QD3_A_5AEA201_1
(PEPTIDYL-TRNA
HYDROLASE)		4mds 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 9
LEU A 177
GLY A 174
HIS A 164
VAL A 148
SER A 147
1.55A19.81
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.
4QD3_A_5AEA201_1
(PEPTIDYL-TRNA
HYDROLASE)		5b6o 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 9
LEU A 177
GLY A 174
HIS A 164
VAL A 148
SER A 147
1.58A20.87
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.
4QD3_A_5AEA201_1
(PEPTIDYL-TRNA
HYDROLASE)		6crx SPIKE
GLYCOPROTEIN,FIBRITI
N
(SARSr-CoV)		5 / 9
LEU C 235
GLY C 246
ASN C  73
VAL C  97
SER C  95
1.44A10.12
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.
4QD3_A_5AEA201_1
(PEPTIDYL-TRNA
HYDROLASE)		6w41 CR3022 FAB HEAVY
CHAIN
(Homo
sapiens)		5 / 9
HIS H 200
ASN H 199
VAL H 121
VAL H 142
LEU H 178
1.69A22.80
None
None
None
None
GOL  L 301 (-4.9A)
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.
4QD3_A_5AEA201_1
(PEPTIDYL-TRNA
HYDROLASE)		6yla HEAVY CHAIN
(Homo
sapiens)		5 / 9
HIS B 204
ASN B 203
VAL B 125
VAL B 146
LEU B 182
1.68A
None