Receptor
PDB id Resolution Class Description Source Keywords
2Z9I 2 Å EC: 3.4.21.- CRYSTAL STRUCTURE OF RV0983 FROM MYCOBACTERIUM TUBERCULOSIS- PROTEOLYTICALLY ACTIVE FORM MYCOBACTERIUM TUBERCULOSIS SERINE PROTEASE HTRA HYDROLASE
Ref.: STRUCTURE AND FUNCTION OF THE VIRULENCE-ASSOCIATED HIGH-TEMPERATURE REQUIREMENT A OF MYCOBACTERIUM TUBERCULOSIS BIOCHEMISTRY V. 47 6092 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLY ALA THR VAL G:1;
H:3;
I:2;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
346.384 n/a O=C([...
SER VAL GLU GLN VAL D:408;
E:408;
F:407;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data n/a n/a n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2Z9I 2 Å EC: 3.4.21.- CRYSTAL STRUCTURE OF RV0983 FROM MYCOBACTERIUM TUBERCULOSIS- PROTEOLYTICALLY ACTIVE FORM MYCOBACTERIUM TUBERCULOSIS SERINE PROTEASE HTRA HYDROLASE
Ref.: STRUCTURE AND FUNCTION OF THE VIRULENCE-ASSOCIATED HIGH-TEMPERATURE REQUIREMENT A OF MYCOBACTERIUM TUBERCULOSIS BIOCHEMISTRY V. 47 6092 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 2Z9I - GLY ALA THR VAL n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 2Z9I - GLY ALA THR VAL n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 2Z9I - GLY ALA THR VAL n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLY ALA THR VAL; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 GLY ALA THR VAL 1 1
2 THR THR THR THR THR THR THR 0.490196 0.769231
3 ASN ASN LEU GLN ASP GLY THR GLU VAL 0.484375 0.902439
4 ALA THR ALA ALA 0.45614 0.789474
5 ALA ILE ALA VAL 0.45 0.642857
6 VAL THR SER VAL VAL 0.421875 0.829268
7 ASP GLU VAL THR SER THR THR SER SER SER 0.410959 0.833333
8 GLY ALA LYS 0.4 0.651163
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2Z9I; Ligand: GLY ALA THR VAL; Similar sites found: 279
This union binding pocket(no: 1) in the query (biounit: 2z9i.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3GN8 DEX 0.01643 0.41764 None
2 3S0E EOL 0.0166 0.41129 None
3 4LHW GNP 0.02485 0.40759 None
4 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.01736 0.40664 None
5 2GJ3 FAD 0.03825 0.40041 None
6 3D78 NBB 0.02783 0.40461 0.617284
7 5K52 OCD 0.02014 0.41532 0.754717
8 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 0.01428 0.40276 0.869565
9 4V3C C 0.0101 0.41228 1.23457
10 5D6J ATP 0.01979 0.40943 1.23457
11 4RC8 STE 0.02308 0.41332 1.35135
12 2UXI G50 0.01554 0.41994 1.42857
13 3MBG FAD 0.0437 0.40507 1.43885
14 1CM8 ANP 0.01199 0.41867 1.54321
15 2X5W K2B 0.03406 0.41137 1.54321
16 3BJC WAN 0.01548 0.40431 1.54321
17 2RH1 CAU 0.03319 0.40031 1.54321
18 4P6X HCY 0.01819 0.41197 1.56863
19 4CNG SAH 0.04035 0.40316 1.56863
20 4PVR ASP 0.02129 0.402 1.6129
21 2JAH NDP 0.02213 0.42012 1.61943
22 2D37 FMN 0.02345 0.41626 1.70455
23 2D37 NAD 0.02469 0.41626 1.70455
24 5ECP ATP 0.006217 0.46264 1.85185
25 5ECP MET 0.006972 0.45864 1.85185
26 5D59 78M 0.01275 0.44804 1.85185
27 2CWH PYC 0.02127 0.42749 1.85185
28 1LOX RS7 0.01442 0.41609 1.85185
29 1YNH SUO 0.02296 0.4146 1.85185
30 3PBB PBD 0.02168 0.4092 1.85185
31 3PB9 1BN 0.01485 0.40021 1.85185
32 5UIU 8CG 0.01872 0.41453 1.85759
33 4FF8 14S 0.01201 0.40287 1.85759
34 5CSD ACD 0.01966 0.43127 1.88679
35 1SR7 MOF 0.01117 0.43717 1.9305
36 4OAR 2S0 0.03457 0.40288 1.93798
37 1U1W 3HA 0.01062 0.42176 2.01342
38 1NB9 RBF 0.004256 0.47151 2.04082
39 1NB9 ADP 0.004256 0.47151 2.04082
40 4XV1 904 0.0496 0.40406 2.05479
41 1B8O IMH 0.03387 0.40951 2.11268
42 1R6T TYM 0.01573 0.42884 2.16049
43 4DHY S41 0.01413 0.4256 2.16049
44 1I2B NAD 0.03781 0.42013 2.16049
45 3LXK MI1 0.02001 0.40871 2.16049
46 4V24 GYR 0.03181 0.40667 2.16049
47 2PS1 PRP 0.02642 0.40317 2.21239
48 3QWI CUE 0.03635 0.41408 2.22222
49 2DVZ GLU 0.01962 0.40276 2.2293
50 1XTT U5P 0.01444 0.40608 2.31481
51 2APC UDM 0.03089 0.4034 2.33918
52 3R1V AZB 0.01881 0.41148 2.3622
53 5X40 ACP 0.01918 0.40584 2.39726
54 3DEK RXD 0.03222 0.40164 2.40964
55 3ZS7 ATP 0.01169 0.41999 2.46914
56 3IX8 TX3 0.015 0.41552 2.46914
57 5UIJ TYD 0.03469 0.41468 2.46914
58 1M2Z DEX 0.01776 0.41418 2.46914
59 4LSJ LSJ 0.02471 0.40916 2.46914
60 1VJY 460 0.03082 0.40561 2.46914
61 3LU1 NAD 0.04358 0.40552 2.46914
62 1NHZ 486 0.03606 0.40506 2.46914
63 2QFY AKG 0.03238 0.40426 2.46914
64 1OYB FMN 0.03035 0.40369 2.46914
65 1OYB HBA 0.03575 0.40369 2.46914
66 4KIB SAH 0.02273 0.40239 2.46914
67 1KYZ SAH 0.0222 0.40022 2.46914
68 1SBR VIB 0.01198 0.41273 2.5
69 5IF4 6AK 0.04103 0.41145 2.51572
70 4LXQ FON 0.04372 0.40359 2.55474
71 4LXQ TYD 0.04372 0.40359 2.55474
72 1MGP PLM 0.03757 0.40374 2.55591
73 1WS1 BB2 0.01768 0.41158 2.5641
74 3M6P BB2 0.01035 0.42816 2.59067
75 4WN5 MVC 0.03448 0.40174 2.6087
76 2HF9 GSP 0.01644 0.40718 2.65487
77 3FPF MTA 0.0455 0.40213 2.68456
78 3Q2H QHF 0.02523 0.40522 2.6936
79 2AMV BIN 0.04235 0.41556 2.73159
80 1GEG NAD 0.01803 0.42328 2.73438
81 2EW5 Y12 0.02114 0.40908 2.76243
82 1Q1Y BB2 0.003553 0.44795 2.77778
83 1ZGA SAH 0.006329 0.43145 2.77778
84 4G1V FAD 0.01492 0.41842 2.77778
85 2C42 PYR 0.03777 0.40765 2.77778
86 3EWP APR 0.01035 0.43019 2.82486
87 1GAR U89 0.01679 0.42632 2.83019
88 1DL5 SAH 0.04833 0.40411 2.83912
89 4F9U PBD 0.0109 0.4114 2.88462
90 1UKZ AMP 0.005307 0.44594 2.95567
91 5L2J 6UL 0.008461 0.47367 3
92 5L2J 70E 0.008872 0.47367 3
93 1Q3A NGH 0.01876 0.40757 3.0303
94 1XSE NDP 0.03088 0.41636 3.05085
95 1RZX ACE VAL LYS GLU SER LEU VAL 0.0008478 0.45529 3.06122
96 5MDH NAD 0.02889 0.40622 3.08642
97 2ZPA ACO 0.02335 0.40119 3.08642
98 5V13 JH3 0.02515 0.40885 3.125
99 5N7O 69Y 0.006487 0.42568 3.16742
100 3P9T TCL 0.003517 0.4419 3.19635
101 1ZDU P3A 0.02625 0.40698 3.26531
102 3A4T SFG 0.03176 0.40187 3.28467
103 2J7T 274 0.01682 0.42171 3.31126
104 1BWO LPC 0.02837 0.40868 3.33333
105 5LMK 6ZK 0.02127 0.40188 3.367
106 4YEF 4CQ 0.01636 0.43149 3.37079
107 3V49 PK0 0.02742 0.40819 3.38346
108 3CIP ATP 0.01035 0.44812 3.39506
109 4N70 2HX 0.02897 0.43153 3.39506
110 1RM0 D6P 0.03267 0.41526 3.39506
111 4GU5 FAD 0.0299 0.41385 3.39506
112 2BCG GER 0.01536 0.40603 3.39806
113 1P9P SAH 0.008177 0.4271 3.44828
114 2FV5 541 0.03507 0.40978 3.44828
115 2AX9 BHM 0.01931 0.43351 3.51562
116 1XS1 DUT 0.03147 0.40384 3.62694
117 3LSJ COA PLM 0.0232 0.4147 3.63636
118 3LSJ PLM COA 0.02932 0.41244 3.63636
119 4DR9 BB2 0.007323 0.43413 3.64583
120 4MCC 21X 0.02081 0.41026 3.65854
121 1OUK 084 0.0226 0.45466 3.7037
122 1S4M LUM 0.02631 0.40505 3.7037
123 5U5G NAP 0.02561 0.41506 3.72881
124 4YC9 4C1 0.01421 0.4112 3.80435
125 4N9I PCG 0.02059 0.43525 3.80952
126 3B6C SDN 0.005913 0.42016 3.84615
127 2WG9 OCA 0.01894 0.40073 3.84615
128 2IFW ACE PHE LYS PHE PSA LEU AAR 0.01608 0.42493 3.8835
129 1S17 GNR 0.007478 0.4349 3.88889
130 3SVJ 4LI 0.004231 0.45664 3.94089
131 2Z23 LYS LYS LYS 0.01262 0.42314 4.01235
132 1DNP FAD 0.03194 0.40299 4.01235
133 2ED4 FAD 0.02092 0.42235 4.02685
134 3NUG NAD 0.01941 0.42656 4.04858
135 1VCE SAH 0.03041 0.4 4.15094
136 2FT0 ACO 0.01375 0.41656 4.25532
137 4C2C ALA VAL PRO ALA 0.0001163 0.5292 4.32099
138 4MIB 28M 0.007987 0.47348 4.32099
139 1UA7 ACI GLD GLC ACI G6D BGC 0.00961 0.4376 4.32099
140 3KYG 5GP 5GP 0.02077 0.41294 4.32099
141 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 0.009261 0.40982 4.32099
142 4POO SAM 0.01814 0.41111 4.5
143 1YDK GTX 0.02593 0.41727 4.5045
144 2XCF BBQ 0.0114 0.41368 4.54545
145 4IA6 EIC 0.00337 0.42175 4.62963
146 3T6E UQ9 0.04944 0.40888 4.62963
147 3LOO B4P 0.04858 0.40016 4.65753
148 1E7S NAP 0.03838 0.40195 4.6729
149 3A3B FMN 0.007564 0.41653 4.73684
150 3QXV MTX 0.01353 0.41144 4.7619
151 1WPV HIS 0.03735 0.40121 4.7619
152 4EN4 GT1 0.01163 0.44365 4.80769
153 4EN4 GT0 0.01163 0.44365 4.80769
154 4EN4 ATP 0.01163 0.44365 4.80769
155 2HK5 1BM 0.01669 0.40491 4.81482
156 1I1N SAH 0.03214 0.41022 4.86726
157 4DO1 ANN 0.01309 0.41453 4.87805
158 1ZQ9 SAM 0.008116 0.42329 4.91228
159 4QTB 38Z 0.007261 0.43981 4.93827
160 3GC8 B45 0.02334 0.40937 4.93827
161 1NP7 FAD 0.04349 0.40743 4.93827
162 1LSS NAD 0.03016 0.40269 5
163 1A5Z NAD 0.02928 0.40444 5.01567
164 3KXC PLM 0.005441 0.44769 5.06329
165 4G6I RS3 0.03726 0.41076 5.2381
166 1SB8 UD2 0.0082 0.46454 5.24691
167 1SB8 NAD 0.007264 0.46454 5.24691
168 3WGT QSC 0.03956 0.42196 5.24691
169 4O6M C5P 0.01096 0.42106 5.24691
170 3ITJ FAD 0.04102 0.41828 5.24691
171 2A3I C0R 0.02518 0.40899 5.24691
172 5L7G LYS SER LEU LEU GLN GLN LEU LEU THR GLU 0.0188 0.40384 5.24691
173 2RGX AP5 0.0252 0.4281 5.33981
174 3O5N BR0 0.0001655 0.4524 5.35714
175 1N8V BDD 0.03537 0.41338 5.35714
176 1N5S ADL 0.02796 0.40351 5.35714
177 1U7T TDT 0.02657 0.42568 5.36398
178 1U7T NAD 0.01781 0.42085 5.36398
179 1N07 ADP 0.009482 0.42644 5.52147
180 1N07 FMN 0.0244 0.41888 5.52147
181 1UUO ORO 0.02261 0.44055 5.55556
182 1PZO CBT 0.01389 0.43836 5.55556
183 2H7C COA 0.02833 0.43565 5.55556
184 1G94 DAF GLC DAF GLC GLC 0.02018 0.41741 5.55556
185 3WCA FPS 0.03791 0.40937 5.55556
186 2XKO AKG 0.008755 0.4129 5.61798
187 5APJ 76E 0.04897 0.40421 5.6391
188 4CQM NAP 0.0236 0.41604 5.7377
189 1KZL CRM 0.009216 0.41298 5.76923
190 1WLJ U5P 0.01042 0.40624 5.82011
191 4PVV HO4 0.02259 0.42831 5.8642
192 4R84 CSF 0.01028 0.41244 5.8642
193 2OKL BB2 0.003853 0.45199 5.94595
194 2AK3 AMP 0.005097 0.42411 6.19469
195 4BNU 9KQ 0.008743 0.4385 6.3197
196 2WBV SIA 0.003183 0.40162 6.34921
197 2BME GNP 0.007231 0.43734 6.45161
198 4R1S NAP 0.02886 0.40909 6.48148
199 2ALG DAO 0.001547 0.45316 6.52174
200 2WEL K88 0.0002872 0.4794 6.66667
201 1MFG GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.00004071 0.54254 6.79012
202 4ARE FLC 0.001029 0.43691 6.79012
203 4JD3 COA 0.04337 0.40422 6.79012
204 4JD3 PLM 0.04616 0.40422 6.79012
205 4WZV E40 0.03272 0.40376 6.875
206 3KA2 2NC 0.03896 0.41608 6.89655
207 3K87 FAD 0.01664 0.42342 7.02703
208 1KDO C 0.0233 0.40467 7.04846
209 3A7R LAQ 0.03271 0.4096 7.09877
210 3ZEU AGS 0.0153 0.40885 7.09877
211 3ZEU ADP 0.01326 0.40885 7.09877
212 4IJP 1EH 0.02098 0.40491 7.09877
213 1RC0 KT5 0.02089 0.41937 7.17703
214 1ZVX FIN 0.03928 0.41119 7.36196
215 1L6O SER LEU LYS LEU MET THR THR VAL 0.00002092 0.55713 7.36842
216 1KUK PCA LYS TRP 0.02241 0.40048 7.38916
217 1H9G COA MYR 0.009936 0.44047 7.40741
218 2Z7I 742 0.03814 0.43317 7.40741
219 2XVF FAD 0.02463 0.41766 7.40741
220 3C8Z 5CA 0.0224 0.40889 7.40741
221 4OGN 2U5 0.02265 0.40627 7.61905
222 5B4B LP5 0.04939 0.40654 7.71605
223 4DOL PLM 0.02479 0.40415 7.8341
224 3A4V NAD 0.02603 0.42353 7.88644
225 2V92 ATP 0.02863 0.42965 8.28025
226 1XDN ATP 0.00753 0.42802 8.33333
227 2J83 BAT 0.02488 0.40039 8.39695
228 5G4R LF1 0.01697 0.40598 8.47458
229 5L2Z 70C 0.02917 0.41553 8.66142
230 1ZIN AP5 0.01856 0.43955 8.75576
231 1ATL 0QI 0.01033 0.42635 8.91089
232 4PFO ADP 0.01975 0.41345 8.95062
233 2VB6 ADP BEF 0.02646 0.40527 8.95062
234 1Q7B NAP 0.01496 0.43244 9.01639
235 5K8B PDG 0.009595 0.43227 9.25926
236 2E3N 6CM 0.03306 0.41851 9.25926
237 1XG5 NAP 0.02533 0.41835 9.25926
238 1XVB BHL 0.002859 0.47351 9.41177
239 3TYZ PAB 0.03648 0.40457 9.64286
240 3G5K BB2 0.005603 0.43865 9.83607
241 2C78 PUL 0.01594 0.44672 9.87654
242 2ZCQ B65 0.02892 0.42729 9.89761
243 2CNT COA 0.006719 0.4382 10
244 4BKJ STI 0.0324 0.40353 10.1587
245 5MJA 7O3 0.003912 0.42911 10.1852
246 2E2R 2OH 0.008195 0.45149 10.2459
247 4QBK 3NZ 0.01497 0.40533 10.3093
248 3RNM FAD 0.02849 0.42524 10.3448
249 1XIU REA 0.02027 0.41216 10.4348
250 1U7Z PMT 0.03574 0.40029 10.4938
251 4B5P ACO 0.003579 0.45896 10.5
252 4WYU SER TRP PHE GLN THR ASP LEU 0.00009182 0.41041 10.8491
253 3HY9 098 0.007362 0.4323 10.8597
254 3ZLM ANP 0.004869 0.44332 11.1111
255 3ZNN FAD 0.03949 0.42275 11.1111
256 3ZNN 4WL 0.03949 0.42275 11.1111
257 3SE5 ANP 0.01844 0.40684 11.1111
258 1Z83 AP5 0.01023 0.44578 11.2245
259 3FB4 AP5 0.03527 0.41932 11.4198
260 5EYP GDP 0.04087 0.40147 11.7284
261 1GUX ASP LEU TYR CYS TYR GLU GLN LEU ASN 0.002938 0.44159 11.8421
262 4MKG AP5 0.02352 0.4319 11.9816
263 3WV1 WHH 0.03091 0.42563 13.4503
264 1GSA GSH 0.01382 0.4183 13.9241
265 4ZH7 FUC GAL NAG GAL FUC 0.006935 0.42767 15.4321
266 4P6W MOF 0.01666 0.4215 15.7407
267 1JS8 MAN MAN BMA 0.008947 0.40956 16.0494
268 1YBQ BDH 0.01398 0.40174 17.284
269 5KY3 GFB 0.02392 0.41329 17.5
270 3VXE DPN PRO ARG 0.02606 0.40391 17.6471
271 5AAV GW5 0.01988 0.44057 19.4444
272 2BJ4 OHT 0.01724 0.41726 19.4444
273 4TV1 36M 0.01411 0.40583 19.5219
274 3GWN FAD 0.0247 0.40957 21.9298
275 4MKF AP5 0.02329 0.43242 23.9631
276 3B9Z CO2 0.0001308 0.44444 26.8519
277 2CDN ADP 0.006049 0.44783 28.8557
278 3ZCB ATP 0.0117 0.40852 30.6452
279 2PAV ATP 0.03315 0.41017 31.25
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