-->
Receptor
PDB id Resolution Class Description Source Keywords
2OZ5 2 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS PROTEIN TYRO PHOSPHATASE PTPB IN COMPLEX WITH THE SPECIFIC INHIBITOR OMT MYCOBACTERIUM TUBERCULOSIS PROTEIN TYROSINE PHOSPHATASE IN COMPLEX WITH SMALL MOLECULE INHIBITOR STRUCTURAL GENOMICS TB STRUCTURAL GENOMICS CONSTBSGC UNKNOWN FUNCTION
Ref.: STRUCTURAL BASIS FOR SELECTIVE INHIBITION OF MYCOBA TUBERCULOSIS PROTEIN TYROSINE PHOSPHATASE PTPB. STRUCTURE V. 15 499 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7XY A:277;
A:278;
B:277;
B:278;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
ic50 = 440 nM
583.118 C29 H27 Cl N2 O5 S2 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2OZ5 2 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS PROTEIN TYRO PHOSPHATASE PTPB IN COMPLEX WITH THE SPECIFIC INHIBITOR OMT MYCOBACTERIUM TUBERCULOSIS PROTEIN TYROSINE PHOSPHATASE IN COMPLEX WITH SMALL MOLECULE INHIBITOR STRUCTURAL GENOMICS TB STRUCTURAL GENOMICS CONSTBSGC UNKNOWN FUNCTION
Ref.: STRUCTURAL BASIS FOR SELECTIVE INHIBITION OF MYCOBA TUBERCULOSIS PROTEIN TYROSINE PHOSPHATASE PTPB. STRUCTURE V. 15 499 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 253 families.
1 2OZ5 ic50 = 440 nM 7XY C29 H27 Cl N2 O5 S2 c1ccc(cc1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 2OZ5 ic50 = 440 nM 7XY C29 H27 Cl N2 O5 S2 c1ccc(cc1)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 173 families.
1 2OZ5 ic50 = 440 nM 7XY C29 H27 Cl N2 O5 S2 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 7XY; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 7XY 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2OZ5; Ligand: 7XY; Similar sites found with APoc: 62
This union binding pocket(no: 1) in the query (biounit: 2oz5.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 4CD6 IFM BMA 0.675676
2 3P9Y N7P THR SEP PRO SER TYR SET 1.51515
3 6G7N DAL 1.68919
4 1ZSQ PIB 1.68919
5 2HJ9 AI2 1.80995
6 5Z20 OXM 2.02703
7 2YAJ 4HP 2.36486
8 2AEL SAZ 2.40642
9 3AJ4 SEP 2.67857
10 4KYQ FLC 2.88462
11 1PZM 5GP 3.04054
12 1D1Q 4NP 3.10559
13 1OS7 TAU 3.18021
14 1OS7 AKG 3.18021
15 3UDG TMP 3.37838
16 5GOP SUC 3.37838
17 1RYO OXL 4.05405
18 4X1B MLI 4.05405
19 2H04 4UN 4.05405
20 4PL9 ADP 4.37158
21 2V54 TYD 4.41176
22 5L8N 6RQ 4.6875
23 4OB6 S2T 4.72973
24 3ACC 5GP 4.97238
25 1S20 TLA 5
26 2A1L PCW 5.18518
27 5JIB OIA 5.40541
28 3G4Q MCH 5.47945
29 3U6W KIV 5.74324
30 4UMJ BFQ 6.08108
31 5D63 FUC GLA GLA 6.08108
32 4JX1 CAM 6.19469
33 3QDX A2G GAL 6.29371
34 3QDT A2G GAL 6.29371
35 3QDY A2G GAL 6.29371
36 4NDN PPK 6.41892
37 3KB6 LAC 6.41892
38 1U26 IHS 6.75676
39 3ITJ CIT 7.09459
40 4WOH 4NP 7.22892
41 1PA9 CSN 7.39437
42 6G5Q EMZ 7.43243
43 1SR9 KIV 7.43243
44 2IMG MLT 7.94702
45 3JQG AX6 8.33333
46 2HIM ASN 8.44595
47 4P83 U5P 8.79121
48 3NB0 G6P 9.45946
49 3O2Q PRO THR SEP PRO SER TYR 9.81308
50 4J51 N75 10.473
51 2XIG CIT 10.6667
52 3F81 STT 10.929
53 2X2T GAL NGA 11.1111
54 5OVX AY5 12.1622
55 3RGQ 5P5 12.1795
56 5KQG 6VX 12.3596
57 4GK8 GK8 13.0282
58 3O5X JZG 13.4058
59 4LFL TG6 13.5802
60 4ZWP M44 15.8784
61 6BYF CIT 19.4118
62 1JQY A32 26.2136
Pocket No.: 2; Query (leader) PDB : 2OZ5; Ligand: 7XY; Similar sites found with APoc: 303
This union binding pocket(no: 2) in the query (biounit: 2oz5.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 6CAY ERG None
3 2YLD CMO None
4 4F4S EFO None
5 6BR8 6OU None
6 4EES FMN None
7 1BWO LPC None
8 4WPF 3SN 0.757576
9 4M4Q 21A 0.829876
10 4NAT ADP 1.25
11 4RHP PEF 1.2766
12 3GZ9 D32 1.35135
13 4KBS PX2 1.39535
14 6ESN BWE 1.49813
15 5APK 76E 1.50943
16 5NTW 98N 1.55642
17 2EA1 GPG 1.63265
18 5H41 BGC GLC 1.68919
19 5G3N X28 1.68919
20 4UDB CV7 1.83824
21 5V4R MGT 1.85185
22 4RFM 3P6 1.8797
23 5HCV 60R 1.94553
24 5ZM0 FAD 1.96464
25 2A3I C0R 1.97628
26 3KP6 SAL 1.98676
27 4E2J MOF 2
28 3GN8 DEX 2.00803
29 3KPX CZH 2.0202
30 4OYA 1VE 2.02703
31 3HDY FDA 2.02703
32 3HDY GDU 2.02703
33 5L7G 6QE 2.02703
34 5OKL PAM 2.02703
35 3ABA FLI 2.02703
36 1UHK CZN 2.09424
37 6MPT C30 2.0979
38 3SP6 IL2 2.10526
39 1DQE BOM 2.18978
40 2EW5 Y12 2.20994
41 3AI3 SOE 2.28137
42 5GT9 NAP 2.28137
43 2E3N 6CM 2.35294
44 4GU5 FAD 2.36486
45 1W96 S1A 2.36486
46 3G58 988 2.36486
47 3G4G D71 2.36486
48 6B2M COA 2.44755
49 6F6E PLM 2.53165
50 1FCZ 156 2.55319
51 1FP1 HCC 2.7027
52 1ZDT PEF 2.7027
53 4KWD JF2 2.7027
54 3FWN 6PG 2.7027
55 3FWN ATR 2.7027
56 4I6G FAD 2.7027
57 4ZBR DIF 2.7027
58 4ZBR NPS 2.7027
59 2OKL BB2 2.7027
60 4DXJ 0M9 2.7027
61 4DXJ IPE 2.7027
62 3SQP 3J8 2.7027
63 5VRH OLB 2.7027
64 1ZGA HMK 2.7027
65 3KRO DST 2.7027
66 3KRO IPE 2.7027
67 1G2N EPH 3.0303
68 4QJR PIZ 3.04054
69 5FPN KYD 3.04054
70 3ZQE DXC 3.04054
71 1K7L 544 3.04054
72 6BLD DXJ 3.04054
73 6FQZ 6PG 3.04054
74 5C1M OLC 3.2
75 1LQY BB2 3.26087
76 5B25 4QJ 3.37838
77 4U63 FAD 3.37838
78 3M3E GAL A2G NPO 3.37838
79 4H07 IPH 3.37838
80 3PVT 3HC 3.4749
81 4R6W SAH 3.48837
82 4R6W PC 3.48837
83 1W2Y DUN 3.49345
84 1G27 BB1 3.57143
85 1HG4 LPP 3.58423
86 5B4B LP5 3.62903
87 1YMT DR9 3.65854
88 1W3R PYR 3.7037
89 3DCT 064 3.71622
90 3TKY N7I 3.71622
91 3HCN CHD 3.71622
92 3P9C SAH 3.71622
93 1XNG DND 3.73134
94 1YP0 PEF 3.76569
95 4UCC ZKW 3.86266
96 1M2Z DEX 3.89105
97 4V3I ASP LEU THR ARG PRO 3.89105
98 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 3.91304
99 4P6X HCY 3.92157
100 2ZE7 DST 3.95257
101 5G57 6M5 4.05405
102 5AK8 ALA ARG 4.05405
103 5Y72 DST 4.05405
104 4XRZ SI6 4.05405
105 6GL8 F3Q 4.06977
106 1QV1 CZH 4.10256
107 2J8C SPO 4.27046
108 2J8C U10 4.27046
109 3EM0 CHD 4.34783
110 4GFD 0YB 4.39024
111 2D5Z L35 4.39189
112 2YOO K2B 4.39189
113 3Q8G PEE 4.39189
114 3D78 NBB 4.39189
115 1DNP FAD 4.39189
116 1MO9 FAD 4.58891
117 1MO9 KPC 4.58891
118 3IPQ 965 4.59364
119 1SR7 MOF 4.6332
120 4OAR 2S0 4.65116
121 2XXP DSL 4.72973
122 1EM6 CP4 4.72973
123 3B9Z CO2 4.72973
124 2IZ1 RES 4.72973
125 3NHT U46 4.72973
126 2IZ1 ATR 4.72973
127 5LNW HG3 4.72973
128 2ORV 4TA 4.72973
129 1W4R TTP 4.72973
130 3W54 RNB 4.72973
131 5JE0 SAH 4.8583
132 5JE0 AZ8 4.8583
133 3FAL LO2 4.88722
134 3FAL REA 4.88722
135 1PZO CBT 4.94297
136 3E85 BSU 5.06329
137 2J4D FAD 5.06757
138 3PXP MYR 5.06757
139 1KYZ FER 5.06757
140 5OSW DIU 5.06757
141 3MDV CL6 5.06757
142 1JF0 CZH 5.12821
143 3L0E G58 5.13834
144 3KFC 61X 5.13834
145 2R40 20E 5.26316
146 2R40 EPH 5.26316
147 4DK7 0KS 5.26316
148 1H9G COA MYR 5.34979
149 2FV5 541 5.36398
150 5LX9 OLB 5.40541
151 4PYW ACE THR THR ALA ILE NH2 5.40541
152 1JQ9 PHE LEU SER TYR LYS 5.40541
153 1WMA AB3 5.43478
154 4D7M TDC 5.52995
155 3TJH SER PRO LEU ASP SER LEU TRP TRP ILE 5.55556
156 2OI9 GLN LEU SER PRO PHE PRO PHE ASP LEU 5.58659
157 3GKJ HC3 5.60345
158 2GWH PCI 5.74324
159 6FX0 E9T 5.74324
160 5MW4 5JU 5.74324
161 1W6U NAP 5.74324
162 5J6D 6H5 5.74324
163 1W73 NAP 5.74324
164 4OKZ 3E9 5.75342
165 3JRS A8S 5.76923
166 1YOK P6L 5.85938
167 1YUC EPH 5.88235
168 5UC4 83S 5.90909
169 3KDJ A8S 5.94059
170 2E9L OLA 6.08108
171 2E9L BGC 6.08108
172 2E9L PLM 6.08108
173 3LDW ZOL 6.08108
174 5IKH 6BW 6.08108
175 2XCG XCG 6.08108
176 5DQW ADP 6.16114
177 5MUJ RAM ARA RAM 8OQ RAM GAL XXM 8PK 6.29921
178 3OJI PYV 6.34921
179 2ZCQ B65 6.41892
180 4Y30 49L 6.41892
181 4Y30 SAH 6.41892
182 6EQ8 BQZ 6.41892
183 4C9G CXT 6.41892
184 5MTE BB2 6.56934
185 1ID0 ANP 6.57895
186 2I0G I0G 6.61479
187 1S17 GNR 6.66667
188 3BEJ MUF 6.72269
189 5F1R 42O 6.75105
190 1M13 HYF 6.75676
191 1NP7 FAD 6.75676
192 4DR9 BB2 6.77083
193 3OKI OKI 6.86695
194 4Q9M FPP 6.91057
195 3T6E UQ9 6.97674
196 3RUU 37G 6.9869
197 5ICK FEZ 6.9869
198 4OIV XX9 7.07965
199 2YJD YJD 7.08333
200 5W7B MYR 7.0922
201 1N1G BCP 7.09459
202 4RW3 TDA 7.09459
203 4E70 N7I 7.09459
204 4B7S QLE 7.09459
205 5TVJ COA 7.43243
206 5TVJ 7LF 7.43243
207 3RYC GTP 7.43243
208 1UKQ GLC ACI G6D GLC 7.43243
209 2P1C GG3 7.43243
210 2Q8G AZX 7.43243
211 6CB2 OLC 7.50853
212 3KMZ EQO 7.5188
213 3KMR EQN 7.5188
214 2O4J VD4 7.53425
215 1EWF PC1 7.77027
216 3WCA FPS 7.77027
217 2IGA XX2 7.77027
218 2IGA XX3 7.77027
219 1BUC CAA 7.77027
220 1J78 VDY 7.77027
221 3ET3 ET1 7.87671
222 3ET1 ET1 7.90378
223 3RUG DB6 8.08081
224 3G08 FEE 8.08081
225 3QUZ QUV 8.08081
226 2X5W K2B 8.10811
227 1U3D FAD 8.10811
228 3VRV YSD 8.11808
229 3GWT 066 8.44595
230 1DB1 VDX 8.49421
231 2E2R 2OH 8.60656
232 4DM8 REA 8.61423
233 2LBD REA 8.61423
234 1XAP TTB 8.61423
235 6F70 GSH 8.73016
236 3OND ADN 8.78378
237 4MGD 27N 8.78378
238 4MGB XDH 8.78378
239 5WX3 COA 8.78378
240 2A06 SMA 8.97436
241 1R6N 434 9.00474
242 5E7V M7E 9.12162
243 5LGA 6VH 9.12162
244 2OBD PCW 9.12162
245 4LNU GTP 9.12162
246 1QNF FAD 9.12162
247 4BNU 9KQ 9.66543
248 2BHZ MAL 9.7973
249 6BYM HC3 9.85222
250 5XK9 GST 9.91379
251 5Z1N PEF 10.119
252 4OGQ 2WD 10.2326
253 1TV5 N8E 10.473
254 3G9E RO7 10.473
255 1FM9 570 10.473
256 1RDT 570 10.473
257 2HFP NSI 10.473
258 3H0A D30 10.473
259 5TWO 7MV 10.473
260 4HEE 14R 10.473
261 5AAV GW5 10.7143
262 3E70 GDP 11.2805
263 1U1B PAX 11.2903
264 5IVX ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 11.5385
265 5LOF 70R 11.8243
266 1OW4 2AN 12.4031
267 5AZC PGT 12.5
268 3WHB DCC 12.8866
269 1I0S NAP 13.0178
270 1N46 PFA 13.1757
271 3SHZ 5CO 13.1757
272 4RPO T6C 13.4529
273 5UWA 8ND 13.7931
274 1T0S BML 13.9535
275 4XIZ LPP 14.1176
276 2Y69 CHD 15
277 5Z84 CHD 15.0685
278 2DYR PGV 15.0685
279 5ZCO CHD 15.0685
280 5Z84 PGV 15.0685
281 5ZCO PGV 15.0685
282 2DYS TGL 15.0685
283 5ZCO TGL 15.0685
284 5Z84 TGL 15.0685
285 2DYS PGV 15.0685
286 5W97 CHD 15.0685
287 2DYR TGL 15.0685
288 3JZB 4HY 15.3558
289 1JBU BEN 15.873
290 1DKF BMS 16.1702
291 5TDU PCR 16.6667
292 5Y02 MXN 16.8224
293 3RMK BML 16.8675
294 5JO1 6LM 18.2432
295 4WVO 3UZ 18.2432
296 4OIC A8S 18.9189
297 4LA7 A1O 19.171
298 5JNN 6LM 19.4737
299 1WN3 HXC 19.8529
300 3NMV PYV 20.7865
301 2CJF RP4 21.0191
302 5DLY 5D7 21.8045
303 3LSJ PLM COA 23.6364
Pocket No.: 3; Query (leader) PDB : 2OZ5; Ligand: 7XY; Similar sites found with APoc: 25
This union binding pocket(no: 3) in the query (biounit: 2oz5.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 4O4Z N2O None
2 1JX6 AI2 1.35135
3 1A0T SUC 1.68919
4 4LH7 NMN 2.02703
5 4I90 CHT 2.36486
6 4DVE BTN 2.52525
7 4F06 PHB 2.7027
8 5OLK DTP 2.7027
9 2B99 RDL 3.20513
10 2VDY HCY 3.37838
11 3BJC WAN 3.71622
12 2CNE DFJ 4.39189
13 1ZPD CIT 4.39189
14 5E7G XYS BGC BGC XYS BGC XYS BGC BGC BGC 4.72973
15 5WP4 PC 5.40541
16 4TO8 FLC 5.47945
17 4ZU5 THM 5.55556
18 1P9B HDA 5.74324
19 5OM2 DXT 6.75676
20 4V1F BQ1 6.97674
21 3RV5 DXC 7.86517
22 4MGA 27L 8.78378
23 5A4W QCT 9.43396
24 4OGQ 7PH 10.2326
25 1OH2 SUC 12.8378
Pocket No.: 4; Query (leader) PDB : 2OZ5; Ligand: 7XY; Similar sites found with APoc: 108
This union binding pocket(no: 4) in the query (biounit: 2oz5.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO5 PIH None
2 1RTW MP5 0.909091
3 5NI5 8YB 1.38889
4 5LPA 71R 1.48148
5 5LPA ATP 1.48148
6 4E90 7RG 1.68919
7 1N4H REA 1.9305
8 3HDY FAD 2.02703
9 5N26 CPT 2.1978
10 1GEG GLC 2.34375
11 1GNI OLA 2.36486
12 4RPL 3UC 2.36486
13 4RPL FAD 2.36486
14 2QZZ EMF 2.36486
15 2QZZ NAP 2.36486
16 2C29 DQH 2.36486
17 2C29 NAP 2.36486
18 1FP2 HMO 2.7027
19 4H6Q TFB 2.7027
20 5CXI 5TW 2.95567
21 4G31 0WH 3.01003
22 3KDU NKS 3.04054
23 5LUN ARG 3.04054
24 5LUN OGA 3.04054
25 5KLP IHP 3.04054
26 2NPA MMB 3.04054
27 3CB2 GDP 3.37838
28 1UI0 URA 3.41463
29 1XZ3 ICF 3.44828
30 5G5W R8C 3.57143
31 4PGK Y69 3.68852
32 1UDY FAD 3.71622
33 1UDY CS8 3.71622
34 4J7Q B7N 3.71622
35 2Z7I 742 3.71622
36 4LSJ LSJ 3.87597
37 1M2Z BOG 3.89105
38 6IIU A8X 4.05405
39 5Y79 3PG 4.25532
40 4DOO DAO 4.39024
41 1ZED PNP 4.39189
42 5K52 OCD 4.5283
43 2XFH CL6 4.72973
44 2ZPA ACO 4.72973
45 4XU6 TDA 4.7619
46 3R9V DXC 5.06757
47 2BIF SIN 5.06757
48 2GMH UQ5 5.06757
49 2UXI G50 5.2381
50 2IHK CSF 5.40541
51 3O01 DXC 5.40541
52 1ZB6 GST 5.40541
53 3PG7 PTY 5.46875
54 4P42 PEE 5.48523
55 2E56 MYR 5.55556
56 5NM7 GLY 5.74324
57 1T27 PCW 5.90406
58 3V49 PK0 6.01504
59 3LN0 52B 6.08108
60 5UNJ RJW 6.12245
61 2AX9 BHM 6.25
62 3OJF IMJ 6.41892
63 2GTE VA 6.45161
64 1LN1 DLP 6.54206
65 2QJY SMA 6.75676
66 3SQG TP7 6.75676
67 6BE0 IHP 6.75676
68 1ZOY UQ1 6.79612
69 3OLL EST 7.08333
70 1OKC CXT 7.09459
71 4OHU NAD 7.26644
72 4OHU 2TK 7.26644
73 3GXO MQA 7.43243
74 3SCM LGN 8.08081
75 5T70 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 8.08081
76 5U98 VAL THR THR ASP ILE GLN VAL LYS VAL 8.08081
77 1ZHX HC3 8.10811
78 5XPL 8C9 8.11808
79 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 8.16327
80 2BJ4 OHT 8.33333
81 2YPO PHE 8.44595
82 4JZX 476 8.44595
83 2WCJ M21 8.51064
84 1P1M MET 8.78378
85 3WY2 BGC 8.78378
86 2Z3U CRR 8.78378
87 3UUD EST 8.78378
88 3G5D 1N1 9.12162
89 4Q0A 4OA 9.12162
90 2BW7 APC 9.58904
91 5FBN 5WF 9.5941
92 5TVI MYR 9.78261
93 3L9R L9R 9.89399
94 4O4K 2PK 10.1351
95 2CIX CEJ 11.0368
96 5C2H 4PX 11.1486
97 4MNS 2AX 11.8243
98 3JUQ AKD 11.8919
99 3JUQ AJD 11.8919
100 6CI7 ACP 12.1622
101 1YRX FMN 12.3967
102 1SUW NAP 13.6546
103 5K13 6Q7 15.4472
104 3CXH SMA 16.2162
105 6FS0 E4W 16.3522
106 5DKK FMN 16.5517
107 2F99 AKV 24.8366
108 1JGS SAL 27.5362
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