Potential binding sites containing ten residues derived from binding site similarity searches

DrReposER ID Hit Organism /
Macromolecule		 Interface HETATM RMSD Dali Z-score Seq. Identity (%)
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1JUJ_A_LYAA315_1 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		LYS A 69
ILE A 100
TRP A 101
ASN A 104
ASP A 219
LEU A 222
GLY A 223
PHE A 226
TYR A 259
MET A 315		 CB3 A2351 ( 4.1A)
CB3 A2351 (-3.6A)
CB3 A2351 (-3.7A)
CB3 A2351 (-3.7A)
CB3 A2351 ( 3.6A)
CB3 A2351 (-4.1A)
CB3 A2351 ( 3.2A)
CB3 A2351 (-3.8A)
CB3 A2351 ( 4.3A)
CB3 A2351 (-3.4A)
 0.36A 1jujA-2aazA:
undetectable		 1jujA-2aazA:
58.41
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1JUJ_B_LYAB315_1 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		LYS A 69
ILE A 100
TRP A 101
ASN A 104
ASP A 219
LEU A 222
GLY A 223
PHE A 226
TYR A 259
MET A 315		 CB3 A2351 ( 4.1A)
CB3 A2351 (-3.6A)
CB3 A2351 (-3.7A)
CB3 A2351 (-3.7A)
CB3 A2351 ( 3.6A)
CB3 A2351 (-4.1A)
CB3 A2351 ( 3.2A)
CB3 A2351 (-3.8A)
CB3 A2351 ( 4.3A)
CB3 A2351 (-3.4A)
 0.35A 1jujB-2aazA:
undetectable		 1jujB-2aazA:
58.41
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1JUJ_C_LYAC315_1 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		LYS A 69
ILE A 100
TRP A 101
ASN A 104
ASP A 219
LEU A 222
GLY A 223
PHE A 226
TYR A 259
MET A 315		 CB3 A2351 ( 4.1A)
CB3 A2351 (-3.6A)
CB3 A2351 (-3.7A)
CB3 A2351 (-3.7A)
CB3 A2351 ( 3.6A)
CB3 A2351 (-4.1A)
CB3 A2351 ( 3.2A)
CB3 A2351 (-3.8A)
CB3 A2351 ( 4.3A)
CB3 A2351 (-3.4A)
 0.35A 1jujC-2aazA:
undetectable		 1jujC-2aazA:
58.41
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1JUJ_D_LYAD315_1 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		LYS A 69
ILE A 100
TRP A 101
ASN A 104
ASP A 219
LEU A 222
GLY A 223
PHE A 226
TYR A 259
MET A 315		 CB3 A2351 ( 4.1A)
CB3 A2351 (-3.6A)
CB3 A2351 (-3.7A)
CB3 A2351 (-3.7A)
CB3 A2351 ( 3.6A)
CB3 A2351 (-4.1A)
CB3 A2351 ( 3.2A)
CB3 A2351 (-3.8A)
CB3 A2351 ( 4.3A)
CB3 A2351 (-3.4A)
 0.35A 1jujD-2aazA:
undetectable		 1jujD-2aazA:
58.41
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
6R2E_B_FFOB403_0 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		PHE A 72
ILE A 100
TRP A 101
ASN A 104
LEU A 184
ASP A 219
LEU A 222
GLY A 223
ASN A 227
MET A 315		 CB3 A2351 (-3.9A)
CB3 A2351 (-3.6A)
CB3 A2351 (-3.7A)
CB3 A2351 (-3.7A)
None
CB3 A2351 ( 3.6A)
CB3 A2351 (-4.1A)
CB3 A2351 ( 3.2A)
UMP A 350 ( 3.2A)
CB3 A2351 (-3.4A)
 0.54A 6r2eB-2aazA:
undetectable		 6r2eB-2aazA:
56.34
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
6R2E_C_FFOC404_0 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		PHE A 72
ILE A 100
TRP A 101
ASN A 104
LEU A 184
ASP A 219
LEU A 222
GLY A 223
ASN A 227
MET A 315		 CB3 A2351 (-3.9A)
CB3 A2351 (-3.6A)
CB3 A2351 (-3.7A)
CB3 A2351 (-3.7A)
None
CB3 A2351 ( 3.6A)
CB3 A2351 (-4.1A)
CB3 A2351 ( 3.2A)
UMP A 350 ( 3.2A)
CB3 A2351 (-3.4A)
 0.57A 6r2eC-2aazA:
undetectable		 6r2eC-2aazA:
56.34
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
6R2E_D_FFOD403_0 2aaz THYMIDYLATE
SYNTHASE

Cryptococcus
neoformans 		PHE A 72
ILE A 100
TRP A 101
ASN A 104
LEU A 184
ASP A 219
LEU A 222
GLY A 223
ASN A 227
MET A 315		 CB3 A2351 (-3.9A)
CB3 A2351 (-3.6A)
CB3 A2351 (-3.7A)
CB3 A2351 (-3.7A)
None
CB3 A2351 ( 3.6A)
CB3 A2351 (-4.1A)
CB3 A2351 ( 3.2A)
UMP A 350 ( 3.2A)
CB3 A2351 (-3.4A)
 0.51A 6r2eD-2aazA:
undetectable		 6r2eD-2aazA:
56.34