SIMILAR PATTERNS OF AMINO ACIDS FOR 3XIM_B_SORB397_0

List of similar pattern of amino acids derived from ASSAM search

Hit pattern: 3D amino acid arrangements similar to known drug binding site
Query pattern: Residues from known binding site for annotated drug that match the hit pattern

(Click link on the last column to view superposed patterns of amino acids in NGL viewer)
(Note that only 3-12 residue patterns can be used for ASSAM searches)
Filter list by:
Hit Macromolecule/
Organism		 Pfam Res. Interface HETATM RMSD Dali Z-score Seq. Identity (%) View 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.
1a0c XYLOSE ISOMERASE

(Thermoanaerobacterium
thermosulfurigenes) 		PF01261
(AP_endonuc_2) 		8 HIS A 100
THR A 140
VAL A 185
TRP A 187
GLU A 231
GLU A 267
HIS A 270
ASP A 308
 None
None
None
None
CO  A 491 ( 2.4A)
CO  A 492 ( 2.5A)
CO  A 492 ( 3.5A)
CO  A 492 ( 2.4A)
 1.30A 3ximB-1a0cA:
38.7		 3ximB-1a0cA:
26.81
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.
1a0c XYLOSE ISOMERASE

(Thermoanaerobacterium
thermosulfurigenes) 		PF01261
(AP_endonuc_2) 		12 TRP A  48
HIS A 100
THR A 140
VAL A 185
TRP A 187
GLU A 231
LYS A 233
GLU A 267
HIS A 270
ASP A 295
ASP A 306
ASP A 338
 None
None
None
None
None
CO  A 491 ( 2.4A)
None
CO  A 492 ( 2.5A)
CO  A 492 ( 3.5A)
CO  A 491 ( 3.1A)
CO  A 492 ( 1.9A)
CO  A 491 ( 3.1A)
 0.49A 3ximB-1a0cA:
38.7		 3ximB-1a0cA:
26.81
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.
1a0d XYLOSE ISOMERASE

(Geobacillus
stearothermophilus) 		PF01261
(AP_endonuc_2) 		6 HIS A  98
THR A 138
TRP A 185
GLU A 265
HIS A 268
ASP A 293
 None
None
None
MN  A 492 ( 2.3A)
MN  A 492 (-4.2A)
MN  A 491 ( 3.4A)
 1.33A 3ximB-1a0dA:
38.9		 3ximB-1a0dA:
26.64
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.
1a0d XYLOSE ISOMERASE

(Geobacillus
stearothermophilus) 		PF01261
(AP_endonuc_2) 		6 HIS A  98
THR A 138
VAL A 183
GLU A 229
GLU A 265
ASP A 306
 None
None
None
MN  A 491 ( 2.4A)
MN  A 492 ( 2.3A)
MN  A 492 ( 2.8A)
 1.34A 3ximB-1a0dA:
38.9		 3ximB-1a0dA:
26.64
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.
1a0d XYLOSE ISOMERASE

(Geobacillus
stearothermophilus) 		PF01261
(AP_endonuc_2) 		12 TRP A  47
HIS A  98
THR A 138
VAL A 183
TRP A 185
GLU A 229
LYS A 231
GLU A 265
HIS A 268
ASP A 293
ASP A 304
ASP A 336
 None
None
None
None
None
MN  A 491 ( 2.4A)
MN  A 492 ( 4.8A)
MN  A 492 ( 2.3A)
MN  A 492 (-4.2A)
MN  A 491 ( 3.4A)
MN  A 492 ( 3.2A)
MN  A 491 ( 3.1A)
 0.55A 3ximB-1a0dA:
38.9		 3ximB-1a0dA:
26.64
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.
1a0e XYLOSE ISOMERASE

(Thermotoga
neapolitana) 		PF01261
(AP_endonuc_2) 		5 HIS A 100
THR A 140
GLU A 267
ASP A 308
ASP A 295
 None
None
CO  A 492 ( 2.5A)
CO  A 492 (-3.3A)
CO  A 491 ( 3.2A)
 1.43A 3ximB-1a0eA:
40.2		 3ximB-1a0eA:
26.21
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.
1a0e XYLOSE ISOMERASE

(Thermotoga
neapolitana) 		PF01261
(AP_endonuc_2) 		6 HIS A 100
THR A 140
TRP A 187
GLU A 267
HIS A 270
ASP A 295
 None
None
None
CO  A 492 ( 2.5A)
CO  A 492 ( 3.5A)
CO  A 491 ( 3.2A)
 1.26A 3ximB-1a0eA:
40.2		 3ximB-1a0eA:
26.21
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.
1a0e XYLOSE ISOMERASE

(Thermotoga
neapolitana) 		PF01261
(AP_endonuc_2) 		6 HIS A 100
THR A 140
VAL A 185
GLU A 231
GLU A 267
ASP A 308
 None
None
None
CO  A 491 ( 2.4A)
CO  A 492 ( 2.5A)
CO  A 492 (-3.3A)
 1.21A 3ximB-1a0eA:
40.2		 3ximB-1a0eA:
26.21
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.
1a0e XYLOSE ISOMERASE

(Thermotoga
neapolitana) 		PF01261
(AP_endonuc_2) 		7 THR A 140
TRP A 187
GLU A 231
GLU A 267
HIS A 270
ASP A 338
ASP A 306
 None
None
CO  A 491 ( 2.4A)
CO  A 492 ( 2.5A)
CO  A 492 ( 3.5A)
CO  A 491 ( 3.0A)
CO  A 492 (-4.3A)
 1.39A 3ximB-1a0eA:
40.2		 3ximB-1a0eA:
26.21
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.
1a0e XYLOSE ISOMERASE

(Thermotoga
neapolitana) 		PF01261
(AP_endonuc_2) 		12 TRP A  48
HIS A 100
THR A 140
VAL A 185
TRP A 187
GLU A 231
LYS A 233
GLU A 267
HIS A 270
ASP A 295
ASP A 306
ASP A 338
 None
None
None
None
None
CO  A 491 ( 2.4A)
CO  A 492 ( 4.4A)
CO  A 492 ( 2.5A)
CO  A 492 ( 3.5A)
CO  A 491 ( 3.2A)
CO  A 492 (-4.3A)
CO  A 491 ( 3.0A)
 0.58A 3ximB-1a0eA:
40.2		 3ximB-1a0eA:
26.21
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1bhw XYLOSE ISOMERASE

(Actinoplanes
missouriensis) 		PF01261
(AP_endonuc_2) 		6 HIS A  54
THR A  90
TRP A 137
GLU A 181
GLU A 217
ASP A 245
 None
 1.40A 3ximB-1bhwA:
62.4		 3ximB-1bhwA:
98.98
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1bhw XYLOSE ISOMERASE

(Actinoplanes
missouriensis) 		PF01261
(AP_endonuc_2) 		7 HIS A  54
THR A  90
VAL A 135
GLU A 181
GLU A 217
ASP A 245
ASP A 257
 None
 1.22A 3ximB-1bhwA:
62.4		 3ximB-1bhwA:
98.98
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1bhw XYLOSE ISOMERASE

(Actinoplanes
missouriensis) 		PF01261
(AP_endonuc_2) 		11 TRP A  16
HIS A  54
THR A  90
VAL A 135
TRP A 137
GLU A 181
LYS A 183
GLU A 217
ASP A 245
ASP A 255
ASP A 292
 None
 0.24A 3ximB-1bhwA:
62.4		 3ximB-1bhwA:
98.98
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1bxc XYLOSE ISOMERASE

(Thermus
caldophilus) 		PF01261
(AP_endonuc_2) 		7 HIS A  53
THR A  89
TRP A 136
GLU A 180
GLU A 216
HIS A 219
ASP A 286
 None
 1.38A 3ximB-1bxcA:
53.0		 3ximB-1bxcA:
54.80
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1bxc XYLOSE ISOMERASE

(Thermus
caldophilus) 		PF01261
(AP_endonuc_2) 		7 HIS A  53
THR A  89
VAL A 134
GLU A 180
GLU A 216
ASP A 244
ASP A 256
 None
 1.19A 3ximB-1bxcA:
53.0		 3ximB-1bxcA:
54.80
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1bxc XYLOSE ISOMERASE

(Thermus
caldophilus) 		PF01261
(AP_endonuc_2) 		12 TRP A  15
HIS A  53
THR A  89
VAL A 134
TRP A 136
GLU A 180
LYS A 182
GLU A 216
HIS A 219
ASP A 244
ASP A 254
ASP A 286
 None
 0.40A 3ximB-1bxcA:
53.0		 3ximB-1bxcA:
54.80
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.
1de6 L-RHAMNOSE ISOMERASE

(Escherichia
coli) 		PF06134
(RhaA) 		8 TRP A  48
HIS A 103
TRP A 193
GLU A 234
LYS A 236
HIS A 270
ASP A 302
ASP A 334
 RNS  A1462 ( 4.1A)
RNS  A1462 (-4.4A)
RNS  A1462 (-3.2A)
ZN  A 450 ( 2.4A)
RNS  A1462 (-2.2A)
RNS  A1462 ( 3.5A)
MN  A 451 ( 2.2A)
RNS  A1462 ( 3.0A)
 0.76A 3ximB-1de6A:
26.8		 3ximB-1de6A:
21.91
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.
1uio ADENOSINE DEAMINASE

(Mus musculus) 		PF00962
(A_deaminase) 		5 THR A 233
GLU A 260
HIS A  15
ASP A 295
ASP A 181
 None
None
ZN  A 400 (-3.4A)
HPR  A 353 ( 2.5A)
None
 1.45A 3ximB-1uioA:
4.0		 3ximB-1uioA:
23.09
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.
2erq VASCULAR
APOPTOSIS-INDUCING
PROTEIN 1

(Crotalus atrox) 		PF00200
(Disintegrin)
PF01421
(Reprolysin)
PF08516
(ADAM_CR) 		5 HIS A 238
THR A 234
GLU A 412
GLU A 415
ASP A 418
 None
None
CA  A 701 (-3.0A)
CA  A 701 (-2.3A)
CA  A 701 (-3.7A)
 1.34A 3ximB-2erqA:
undetectable		 3ximB-2erqA:
19.13
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.
2ovl PUTATIVE RACEMASE

(Streptomyces
coelicolor) 		PF02746
(MR_MLE_N)
PF13378
(MR_MLE_C) 		5 HIS A  25
THR A  24
GLU A 224
GLU A 223
ASP A 197
 None
None
NA  A 400 (-3.3A)
NA  A 400 (-3.6A)
NA  A 400 (-2.7A)
 1.25A 3ximB-2ovlA:
4.7		 3ximB-2ovlA:
23.64
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.
2ovl PUTATIVE RACEMASE

(Streptomyces
coelicolor) 		PF02746
(MR_MLE_N)
PF13378
(MR_MLE_C) 		5 HIS A  25
THR A  24
GLU A 224
GLU A 223
ASP A 197
 None
None
NA  A 400 (-3.3A)
NA  A 400 (-3.6A)
NA  A 400 (-2.7A)
 1.31A 3ximB-2ovlA:
4.7		 3ximB-2ovlA:
23.64
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.
2zo4 METALLO-BETA-LACTAMA
SE FAMILY PROTEIN

(Thermus
thermophilus) 		PF00753
(Lactamase_B) 		5 THR A 137
VAL A 141
HIS A  70
ASP A 190
ASP A  74
 None
None
ZN  A 318 (-3.4A)
ZN  A 319 ( 2.4A)
ZN  A 319 (-2.8A)
 1.46A 3ximB-2zo4A:
undetectable		 3ximB-2zo4A:
23.99
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.
3dec BETA-GALACTOSIDASE

(Bacteroides
thetaiotaomicron) 		PF00703
(Glyco_hydro_2)
PF02836
(Glyco_hydro_2_C)
PF02837
(Glyco_hydro_2_N)
PF02929
(Bgal_small_N)
PF16353
(DUF4981) 		5 TRP A 555
HIS A 356
GLU A 414
GLU A 460
HIS A 416
 None
 1.41A 3ximB-3decA:
2.2		 3ximB-3decA:
16.88
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.
3ktc XYLOSE ISOMERASE

(Pectobacterium
atrosepticum) 		PF01261
(AP_endonuc_2) 		5 THR A  80
GLU A 166
HIS A 204
ASP A 238
ASP A 229
 UNL  A 337 ( 3.8A)
FE  A 334 (-2.6A)
FE  A 333 (-3.3A)
FE  A 333 (-1.9A)
FE  A 334 (-3.1A)
 1.28A 3ximB-3ktcA:
35.8		 3ximB-3ktcA:
26.47
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.
3ktc XYLOSE ISOMERASE

(Pectobacterium
atrosepticum) 		PF01261
(AP_endonuc_2) 		5 THR A  80
TRP A 126
GLU A 166
HIS A 204
ASP A 270
 UNL  A 337 ( 3.8A)
UNL  A 337 ( 3.7A)
FE  A 334 (-2.6A)
FE  A 333 (-3.3A)
FE  A 334 (-2.9A)
 1.09A 3ximB-3ktcA:
35.8		 3ximB-3ktcA:
26.47
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.
3ktc XYLOSE ISOMERASE

(Pectobacterium
atrosepticum) 		PF01261
(AP_endonuc_2) 		9 TRP A  14
THR A  80
TRP A 126
GLU A 166
LYS A 168
HIS A 204
ASP A 229
ASP A 238
ASP A 270
 UNL  A 337 ( 3.9A)
UNL  A 337 ( 3.8A)
UNL  A 337 ( 3.7A)
FE  A 334 (-2.6A)
UNL  A 337 ( 2.9A)
FE  A 333 (-3.3A)
FE  A 334 (-3.1A)
FE  A 333 (-1.9A)
FE  A 334 (-2.9A)
 0.60A 3ximB-3ktcA:
35.8		 3ximB-3ktcA:
26.47
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.
3p14 L-RHAMNOSE ISOMERASE

(Bacillus
halodurans) 		PF06134
(RhaA) 		8 TRP A  38
HIS A  93
TRP A 184
GLU A 225
LYS A 227
HIS A 261
ASP A 293
ASP A 325
 None
 0.80A 3ximB-3p14A:
27.5		 3ximB-3p14A:
21.72
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.
3syb GLYCINE-GLUTAMATE
DIPEPTIDE PORIN OPDP

(Pseudomonas
aeruginosa) 		PF03573
(OprD) 		5 THR A 297
VAL A 318
GLU A 348
HIS A 406
ASP A 442
 None
 1.40A 3ximB-3sybA:
undetectable		 3ximB-3sybA:
23.49
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.
4fuu LEUCINE
AMINOPEPTIDASE

(Bacteroides
thetaiotaomicron) 		PF04389
(Peptidase_M28) 		5 GLU A 181
HIS A 124
ASP A 273
ASP A 149
ASP A 272
 UNL  A 401 ( 3.0A)
UNL  A 401 ( 4.4A)
None
ZN  A 403 (-2.3A)
UNL  A 401 ( 3.7A)
 1.50A 3ximB-4fuuA:
undetectable		 3ximB-4fuuA:
22.91
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.
4gji L-RHAMNOSE ISOMERASE

(Pseudomonas
stutzeri) 		no annotation 7 TRP A  57
TRP A 179
GLU A 219
LYS A 221
HIS A 257
ASP A 289
ASP A 327
 RNS  A1001 (-3.5A)
RNS  A1001 (-3.3A)
MN  A1003 ( 2.6A)
RNS  A1001 (-2.7A)
MN  A1004 ( 3.4A)
MN  A1004 ( 2.6A)
RNS  A1001 ( 2.8A)
 0.54A 3ximB-4gjiA:
33.7		 3ximB-4gjiA:
23.31
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4xia D-XYLOSE ISOMERASE

(Arthrobacter
sp. NRRL B3728) 		PF01261
(AP_endonuc_2) 		7 HIS A  53
THR A  89
VAL A 134
GLU A 180
GLU A 216
ASP A 244
ASP A 256
 SOR  A 400 (-4.0A)
SOR  A 400 (-3.3A)
SOR  A 400 (-4.5A)
MG  A 399 ( 2.5A)
MG  A 399 ( 2.8A)
MG  A 399 ( 3.1A)
None
 1.16A 3ximB-4xiaA:
57.6		 3ximB-4xiaA:
67.18
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4xia D-XYLOSE ISOMERASE

(Arthrobacter
sp. NRRL B3728) 		PF01261
(AP_endonuc_2) 		5 THR A  89
GLU A 180
GLU A 216
HIS A 219
ASP A 292
 SOR  A 400 (-3.3A)
MG  A 399 ( 2.5A)
MG  A 399 ( 2.8A)
SOR  A 400 (-4.1A)
SOR  A 400 ( 2.7A)
 1.20A 3ximB-4xiaA:
57.6		 3ximB-4xiaA:
67.18
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4xia D-XYLOSE ISOMERASE

(Arthrobacter
sp. NRRL B3728) 		PF01261
(AP_endonuc_2) 		5 THR A  89
GLU A 180
HIS A 219
ASP A 292
ASP A 254
 SOR  A 400 (-3.3A)
MG  A 399 ( 2.5A)
SOR  A 400 (-4.1A)
SOR  A 400 ( 2.7A)
SOR  A 400 ( 4.8A)
 1.32A 3ximB-4xiaA:
57.6		 3ximB-4xiaA:
67.18
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4xia D-XYLOSE ISOMERASE

(Arthrobacter
sp. NRRL B3728) 		PF01261
(AP_endonuc_2) 		5 THR A  89
TRP A 136
GLU A 216
HIS A 219
ASP A 244
 SOR  A 400 (-3.3A)
SOR  A 400 (-3.8A)
MG  A 399 ( 2.8A)
SOR  A 400 (-4.1A)
MG  A 399 ( 3.1A)
 1.40A 3ximB-4xiaA:
57.6		 3ximB-4xiaA:
67.18
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4xia D-XYLOSE ISOMERASE

(Arthrobacter
sp. NRRL B3728) 		PF01261
(AP_endonuc_2) 		11 TRP A  15
HIS A  53
THR A  89
VAL A 134
TRP A 136
GLU A 180
LYS A 182
GLU A 216
HIS A 219
ASP A 244
ASP A 292
 SOR  A 400 (-4.0A)
SOR  A 400 (-4.0A)
SOR  A 400 (-3.3A)
SOR  A 400 (-4.5A)
SOR  A 400 (-3.8A)
MG  A 399 ( 2.5A)
SOR  A 400 (-2.9A)
MG  A 399 ( 2.8A)
SOR  A 400 (-4.1A)
MG  A 399 ( 3.1A)
SOR  A 400 ( 2.7A)
 0.18A 3ximB-4xiaA:
57.6		 3ximB-4xiaA:
67.18
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4xia D-XYLOSE ISOMERASE

(Arthrobacter
sp. NRRL B3728) 		PF01261
(AP_endonuc_2) 		9 TRP A  15
HIS A  53
THR A  89
VAL A 134
TRP A 136
GLU A 180
LYS A 182
HIS A 219
ASP A 254
 SOR  A 400 (-4.0A)
SOR  A 400 (-4.0A)
SOR  A 400 (-3.3A)
SOR  A 400 (-4.5A)
SOR  A 400 (-3.8A)
MG  A 399 ( 2.5A)
SOR  A 400 (-2.9A)
SOR  A 400 (-4.1A)
SOR  A 400 ( 4.8A)
 0.59A 3ximB-4xiaA:
57.6		 3ximB-4xiaA:
67.18
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.
4xkm XYLOSE ISOMERASE

(Bacteroides
thetaiotaomicron) 		no annotation 7 HIS A 103
THR A 143
TRP A 190
GLU A 234
GLU A 270
HIS A 273
ASP A 298
 None
None
None
MN  A 501 (-2.5A)
MN  A 502 ( 2.5A)
MN  A 502 (-4.2A)
MN  A 501 (-3.2A)
 1.36A 3ximB-4xkmA:
39.0		 3ximB-4xkmA:
27.88
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.
4xkm XYLOSE ISOMERASE

(Bacteroides
thetaiotaomicron) 		no annotation 6 HIS A 103
THR A 143
VAL A 188
GLU A 234
GLU A 270
ASP A 311
 None
None
None
MN  A 501 (-2.5A)
MN  A 502 ( 2.5A)
MN  A 502 (-2.9A)
 1.36A 3ximB-4xkmA:
39.0		 3ximB-4xkmA:
27.88
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.
4xkm XYLOSE ISOMERASE

(Bacteroides
thetaiotaomicron) 		no annotation 12 TRP A  51
HIS A 103
THR A 143
VAL A 188
TRP A 190
GLU A 234
LYS A 236
GLU A 270
HIS A 273
ASP A 298
ASP A 309
ASP A 341
 None
None
None
None
None
MN  A 501 (-2.5A)
None
MN  A 502 ( 2.5A)
MN  A 502 (-4.2A)
MN  A 501 (-3.2A)
MN  A 502 (-3.3A)
MN  A 501 (-3.1A)
 0.58A 3ximB-4xkmA:
39.0		 3ximB-4xkmA:
27.88
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.
5hqn SPHINGOMYELIN
PHOSPHODIESTERASE

(Mus musculus) 		PF00149
(Metallophos) 		5 TRP A 283
GLU A 210
HIS A 209
ASP A 289
ASP A 281
 None
 1.47A 3ximB-5hqnA:
3.6		 3ximB-5hqnA:
22.45
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.
5nhb XYLOSE ISOMERASE

(Piromyces sp.
E2) 		no annotation 6 HIS A 102
THR A 142
TRP A 189
GLU A 269
HIS A 272
ASP A 297
 None
None
None
FE2  A 502 ( 2.3A)
FE2  A 502 (-3.6A)
FE2  A 501 (-3.0A)
 1.33A 3ximB-5nhbA:
40.4		 3ximB-5nhbA:
27.59
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.
5nhb XYLOSE ISOMERASE

(Piromyces sp.
E2) 		no annotation 6 HIS A 102
THR A 142
VAL A 187
GLU A 233
GLU A 269
ASP A 310
 None
None
None
FE2  A 501 (-2.2A)
FE2  A 502 ( 2.3A)
FE2  A 502 ( 3.9A)
 1.30A 3ximB-5nhbA:
40.4		 3ximB-5nhbA:
27.59
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.
5nhb XYLOSE ISOMERASE

(Piromyces sp.
E2) 		no annotation 12 TRP A  50
HIS A 102
THR A 142
VAL A 187
TRP A 189
GLU A 233
LYS A 235
GLU A 269
HIS A 272
ASP A 297
ASP A 308
ASP A 340
 None
None
None
None
None
FE2  A 501 (-2.2A)
FE2  A 502 ( 4.1A)
FE2  A 502 ( 2.3A)
FE2  A 502 (-3.6A)
FE2  A 501 (-3.0A)
FE2  A 502 (-3.2A)
FE2  A 501 ( 3.2A)
 0.56A 3ximB-5nhbA:
40.4		 3ximB-5nhbA:
27.59
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5y4j XYLOSE ISOMERASE

(Streptomyces
rubiginosus) 		PF01261
(AP_endonuc_2) 		5 HIS A  54
THR A  90
GLU A 217
ASP A 257
ASP A 245
 XYL  A 402 (-3.8A)
XYL  A 402 ( 4.1A)
MG  A 401 ( 2.8A)
None
MG  A 401 ( 3.0A)
 1.50A 3ximB-5y4jA:
57.2		 3ximB-5y4jA:
66.58
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5y4j XYLOSE ISOMERASE

(Streptomyces
rubiginosus) 		PF01261
(AP_endonuc_2) 		6 HIS A  54
THR A  90
TRP A 137
GLU A 217
HIS A 220
ASP A 245
 XYL  A 402 (-3.8A)
XYL  A 402 ( 4.1A)
XYL  A 402 (-3.8A)
MG  A 401 ( 2.8A)
XYL  A 402 (-4.2A)
MG  A 401 ( 3.0A)
 1.33A 3ximB-5y4jA:
57.2		 3ximB-5y4jA:
66.58
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5y4j XYLOSE ISOMERASE

(Streptomyces
rubiginosus) 		PF01261
(AP_endonuc_2) 		7 HIS A  54
THR A  90
VAL A 135
GLU A 181
GLU A 217
ASP A 245
ASP A 257
 XYL  A 402 (-3.8A)
XYL  A 402 ( 4.1A)
None
XYL  A 402 ( 2.4A)
MG  A 401 ( 2.8A)
MG  A 401 ( 3.0A)
None
 1.14A 3ximB-5y4jA:
57.2		 3ximB-5y4jA:
66.58
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5y4j XYLOSE ISOMERASE

(Streptomyces
rubiginosus) 		PF01261
(AP_endonuc_2) 		6 THR A  90
TRP A 137
GLU A 181
GLU A 217
HIS A 220
ASP A 287
 XYL  A 402 ( 4.1A)
XYL  A 402 (-3.8A)
XYL  A 402 ( 2.4A)
MG  A 401 ( 2.8A)
XYL  A 402 (-4.2A)
XYL  A 402 ( 2.9A)
 1.26A 3ximB-5y4jA:
57.2		 3ximB-5y4jA:
66.58
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5y4j XYLOSE ISOMERASE

(Streptomyces
rubiginosus) 		PF01261
(AP_endonuc_2) 		6 THR A  90
TRP A 137
GLU A 181
HIS A 220
ASP A 287
ASP A 255
 XYL  A 402 ( 4.1A)
XYL  A 402 (-3.8A)
XYL  A 402 ( 2.4A)
XYL  A 402 (-4.2A)
XYL  A 402 ( 2.9A)
XYL  A 402 ( 4.9A)
 1.28A 3ximB-5y4jA:
57.2		 3ximB-5y4jA:
66.58
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5y4j XYLOSE ISOMERASE

(Streptomyces
rubiginosus) 		PF01261
(AP_endonuc_2) 		11 TRP A  16
HIS A  54
THR A  90
VAL A 135
TRP A 137
GLU A 181
LYS A 183
GLU A 217
HIS A 220
ASP A 245
ASP A 287
 XYL  A 402 (-4.1A)
XYL  A 402 (-3.8A)
XYL  A 402 ( 4.1A)
None
XYL  A 402 (-3.8A)
XYL  A 402 ( 2.4A)
XYL  A 402 (-2.8A)
MG  A 401 ( 2.8A)
XYL  A 402 (-4.2A)
MG  A 401 ( 3.0A)
XYL  A 402 ( 2.9A)
 0.20A 3ximB-5y4jA:
57.2		 3ximB-5y4jA:
66.58
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5y4j XYLOSE ISOMERASE

(Streptomyces
rubiginosus) 		PF01261
(AP_endonuc_2) 		9 TRP A  16
HIS A  54
THR A  90
VAL A 135
TRP A 137
GLU A 181
LYS A 183
HIS A 220
ASP A 255
 XYL  A 402 (-4.1A)
XYL  A 402 (-3.8A)
XYL  A 402 ( 4.1A)
None
XYL  A 402 (-3.8A)
XYL  A 402 ( 2.4A)
XYL  A 402 (-2.8A)
XYL  A 402 (-4.2A)
XYL  A 402 ( 4.9A)
 0.62A 3ximB-5y4jA:
57.2		 3ximB-5y4jA:
66.58
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.
6etz BETA-GALACTOSIDASE

(Arthrobacter
sp. 32cB) 		no annotation 5 TRP A 548
HIS A 334
GLU A 393
GLU A 441
HIS A 395
 None
 1.45A 3ximB-6etzA:
5.3		 3ximB-6etzA:
undetectable
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.
6g2j NADH-UBIQUINONE
OXIDOREDUCTASE CHAIN
5
NADH DEHYDROGENASE
[UBIQUINONE] 1 BETA
SUBCOMPLEX SUBUNIT
10

(Mus musculus;
Mus musculus) 		no annotation
no annotation 		5 HIS L 323
THR L 475
GLU p 118
GLU L  60
ASP L  83
 None
 1.26A 3ximB-6g2jL:
undetectable		 3ximB-6g2jL:
undetectable