Receptor
PDB id Resolution Class Description Source Keywords
2G36 2.5 Å EC: 6.1.1.2 CRYSTAL STRUCTURE OF TRYPTOPHANYL-TRNA SYNTHETASE (EC 6.1.1. (TRYPTOPHAN-TRNA LIGASE)(TRPRS) (TM0492) FROM THERMOTOGA MA2 .50 A RESOLUTION THERMOTOGA MARITIMA TM0492 TRYPTOPHANYL-TRNA SYNTHETASE (EC 6.1.1.2) (TRYPTOPHALIGASE)(TRPRS) STRUCTURAL GENOMICS JOINT CENTER FOR STRUCGENOMICS JCSG PROTEIN STRUCTURE INITIATIVE PSI LIGASE
Ref.: STRUCTURE OF A TRYPTOPHANYL-TRNA SYNTHETASE CONTAIN IRON-SULFUR CLUSTER. ACTA CRYSTALLOGR.,SECT.F V. 66 1326 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SF4 A:400;
Part of Protein;
none;
submit data
351.64 Fe4 S4 [S]12...
TRP A:401;
Valid;
none;
submit data
204.225 C11 H12 N2 O2 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2G36 2.5 Å EC: 6.1.1.2 CRYSTAL STRUCTURE OF TRYPTOPHANYL-TRNA SYNTHETASE (EC 6.1.1. (TRYPTOPHAN-TRNA LIGASE)(TRPRS) (TM0492) FROM THERMOTOGA MA2 .50 A RESOLUTION THERMOTOGA MARITIMA TM0492 TRYPTOPHANYL-TRNA SYNTHETASE (EC 6.1.1.2) (TRYPTOPHALIGASE)(TRPRS) STRUCTURAL GENOMICS JOINT CENTER FOR STRUCGENOMICS JCSG PROTEIN STRUCTURE INITIATIVE PSI LIGASE
Ref.: STRUCTURE OF A TRYPTOPHANYL-TRNA SYNTHETASE CONTAIN IRON-SULFUR CLUSTER. ACTA CRYSTALLOGR.,SECT.F V. 66 1326 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 2G36 - TRP C11 H12 N2 O2 c1ccc2c(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2G36 - TRP C11 H12 N2 O2 c1ccc2c(c1....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1YI8 - TRP C11 H12 N2 O2 c1ccc2c(c1....
2 2A4M Kd = 30 uM TRP C11 H12 N2 O2 c1ccc2c(c1....
3 1YID Kd = 10 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 2G36 - TRP C11 H12 N2 O2 c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TRP; Similar ligands found: 31
No: Ligand ECFP6 Tc MDL keys Tc
1 TRP 1 1
2 DTR 1 1
3 LTN 0.765957 0.777778
4 3IL 0.666667 0.75
5 4Z9 0.666667 0.75
6 TR7 0.666667 0.833333
7 FT6 0.561404 0.888889
8 IAC 0.538462 0.787879
9 TSR 0.529412 0.722222
10 IOP 0.518519 0.764706
11 R59 0.515152 0.72093
12 R38 0.515152 0.72093
13 3IB 0.491228 0.742857
14 ITW 0.491228 0.694444
15 IAD 0.484375 0.738095
16 TRP GLY 0.484375 0.636364
17 TSS 0.471698 0.666667
18 CTE 0.467742 0.888889
19 DTE 0.467742 0.888889
20 IAV 0.461538 0.738095
21 IAG 0.459016 0.738095
22 LYS TRP 0.43662 0.644444
23 78U 0.42623 0.794118
24 TRP LEU PHE VAL GLN ARG ASP SER LYS GLU 0.424658 0.627907
25 0ZN 0.421687 0.673913
26 4OG 0.416667 0.8
27 ASP TRP ASN 0.415584 0.673913
28 GLU ASP ASN ASP TRP ASN 0.415584 0.673913
29 LSW 0.411765 0.680851
30 X95 0.411765 0.680851
31 LYS TRP LYS 0.402597 0.638298
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2G36; Ligand: TRP; Similar sites found: 243
This union binding pocket(no: 1) in the query (biounit: 2g36.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.0001229 0.5287 None
2 1UO4 PIH 0.005306 0.43389 None
3 2ALG DAO 0.001222 0.42401 None
4 4F4S EFO 0.001063 0.41602 None
5 3W54 RNB 0.00005262 0.423 1.51976
6 1AUA BOG 0.001647 0.40849 1.68919
7 1QH9 LAC 0.004697 0.4065 1.72414
8 3IHB TRS 0.0001708 0.51971 1.76471
9 3IHB GLU 0.001071 0.44073 1.76471
10 2J8Z NAP 0.004414 0.43616 1.76471
11 4CIB 7UZ 0.0009706 0.42801 1.76471
12 4KCT FDP 0.0003377 0.40571 1.76471
13 4ME6 ADP 0.002545 0.41125 1.81347
14 1WTC ACP 0.005366 0.41044 1.85759
15 3C1O NAP 0.002477 0.44131 1.86916
16 3CL7 HYN 0.01005 0.41447 1.94805
17 3HZL 6PC 0.004461 0.42885 2.05882
18 1FDJ 2FP 0.007728 0.40259 2.05882
19 3O03 GCO 0.008882 0.41471 2.06186
20 1G0V NAG 0.00006605 0.56275 2.12766
21 3LTW HLZ 0.005597 0.40333 2.14286
22 3P7I P7I 0.001383 0.41082 2.18069
23 1Y7P RIP 0.009184 0.40682 2.24215
24 2VMD MBG 0.003084 0.43642 2.33463
25 4RJK PYR 0.002053 0.46512 2.35294
26 1RQH PYR 0.0008817 0.4444 2.35294
27 1RYD GLC 0.0006744 0.44157 2.35294
28 1RZM E4P 0.007608 0.40386 2.36686
29 2VQ5 LDP 0.001089 0.45775 2.48756
30 2VQ5 HBA 0.007003 0.40542 2.48756
31 2DVZ GLU 0.0009083 0.40282 2.54777
32 1IYE PGU 0.01502 0.41468 2.589
33 1SS4 GSH 0.003105 0.46358 2.61438
34 2C31 TZD 0.006961 0.46067 2.64706
35 2YIV YIV 0.0006083 0.46006 2.64706
36 2C31 ADP 0.007369 0.45886 2.64706
37 1XHL NDP 0.002427 0.4519 2.64706
38 3TKA CTN 0.01568 0.4274 2.64706
39 3LST SAH 0.0003176 0.40949 2.64706
40 1H16 PYR 0.008568 0.40819 2.64706
41 2YIV NBN 0.006795 0.40599 2.64706
42 3ZLM ANP 0.0004935 0.46218 2.65957
43 1XX4 BAM 0.001741 0.44813 2.68199
44 3MCT 3MC 0.002413 0.40385 2.6936
45 2OWZ CIT 0.002454 0.41824 2.71084
46 5YAS FAC 0.005096 0.40765 2.72374
47 2Q1A 2KT 0.003683 0.4109 2.73038
48 4DQ2 BTX 0.0008854 0.46747 2.7439
49 2JFV FLC 0.0009737 0.43494 2.74914
50 2DWU DGL 0.0007812 0.41287 2.89855
51 4N02 FNR 0.01272 0.4367 2.94118
52 3CL5 SIO 0.002546 0.42447 2.94118
53 3GTD MLI 0.00172 0.41806 2.94118
54 2F2U M77 0.001155 0.40176 2.94118
55 2X2T GAL NGA 0.01784 0.40035 2.94118
56 5EQU AKG 0.01276 0.40034 2.95082
57 4DVE BTN 0.0006887 0.44351 3.0303
58 1M1B SPV 0.002702 0.4102 3.05085
59 3FPZ AHZ 0.02833 0.43275 3.06748
60 3UCJ AZM 0.0004531 0.4183 3.0837
61 1YOE RIB 0.0008863 0.40991 3.10559
62 1HFA PIO 0.004039 0.41353 3.11419
63 2Y7P SAL 0.001663 0.4099 3.21101
64 2YD6 FLC 0.00796 0.42797 3.23529
65 4QVH FLC 0.01563 0.42156 3.23529
66 1HSJ GLC 0.0294 0.4047 3.23529
67 4DYO SD4 0.001385 0.40265 3.23529
68 3ACC 5GP 0.001894 0.4002 3.31492
69 1RRC ADP 0.0111 0.40946 3.32226
70 3RF4 FUN 0.0001744 0.44653 3.44828
71 1TUV VK3 0.01038 0.41152 3.50877
72 4BAS GNP 0.0009934 0.45327 3.51759
73 3A8U PLP 0.002132 0.41433 3.52941
74 4LIT AKG 0.002708 0.41017 3.52941
75 1RY2 AMP 0.02108 0.40162 3.52941
76 1C3V PDC 0.001792 0.41735 3.67347
77 1X8X TYR 0.000225 0.456 3.72671
78 4TMK T5A 0.0314 0.40116 3.75587
79 4HZO COA 0.0005432 0.42653 3.77358
80 1TDF NAP 0.001105 0.49975 3.79747
81 1TDF FAD 0.0004955 0.49975 3.79747
82 2BO4 FLC 0.0002721 0.46648 3.82353
83 1P9B HDA 0.0002433 0.45206 3.82353
84 2Q8H TF4 0.002482 0.44088 3.82353
85 4GYW UDP 0.005298 0.43648 3.82353
86 4G1V FAD 0.004169 0.43587 3.82353
87 2PTZ PAH 0.002774 0.42584 3.82353
88 1ZUW DGL 0.0003724 0.4237 3.82353
89 1PEA ACM 0.005552 0.41672 3.82353
90 3UH0 TSB 0.009746 0.41353 3.82353
91 3B9Z CO2 0.003189 0.41351 3.82353
92 3ZPG 5GP 0.01008 0.4121 3.82353
93 1NLU IVA PHI TYB 0.01829 0.40805 3.82353
94 3F81 STT 0.004053 0.43082 3.82514
95 3PNA CMP 0.0008343 0.4123 3.8961
96 1G8S MET 0.001769 0.42415 3.91304
97 3E4O SIN 0.0009466 0.42845 3.93443
98 2D37 FMN 0.0181 0.40595 3.97727
99 2D37 NAD 0.01937 0.40595 3.97727
100 3SCH TB6 0.000912 0.43612 4.0404
101 1UZN NAP 0.011 0.40052 4.04858
102 1GJW GLC 0.0007054 0.44859 4.11765
103 4DXJ 0M9 0.001264 0.43263 4.11765
104 1YHM AHD 0.0009716 0.42799 4.11765
105 2XUM OGA 0.001522 0.42687 4.11765
106 1I0Z OXM 0.01145 0.4095 4.11765
107 2Y0I AKG 0.00464 0.40079 4.11765
108 2FMD MAN MAN 0.005859 0.41806 4.16667
109 1AX2 NDG GAL 0.002852 0.4009 4.1841
110 3QDY A2G GAL 0.0003001 0.4739 4.1958
111 3QDV NDG 0.0006279 0.45077 4.1958
112 3QDY CBS 0.0009905 0.44221 4.1958
113 3QDW NDG 0.002498 0.42483 4.1958
114 3QDT A2G GAL 0.006055 0.41501 4.1958
115 3QDW A2G 0.01036 0.41155 4.1958
116 1GVF PGH 0.001635 0.40946 4.1958
117 4FGC PQ0 0.001023 0.4271 4.24242
118 1II5 GLU 0.002548 0.41123 4.29185
119 2CW6 3HG 0.01616 0.40239 4.36242
120 2H6B 3C4 0.03018 0.41989 4.4
121 2J0W ASP 0.0005216 0.45426 4.41176
122 4WVH ASP HIS ASP ALA HIS ALA 0.0002636 0.42795 4.41176
123 3DAG FEG 0.01425 0.40922 4.41176
124 1KC7 PPR 0.005727 0.40921 4.41176
125 2P1M IHP 0.01485 0.40841 4.41176
126 2RCN GDP 0.0007373 0.40364 4.41176
127 4JLV ADP 0.01028 0.42399 4.46097
128 1H9G COA MYR 0.001388 0.45566 4.52675
129 3VPD BUA 0.0005749 0.50593 4.62633
130 3VPD CIT 0.003687 0.44172 4.62633
131 2OHV NHL 0.001608 0.40231 4.92424
132 1O9U ADZ 0.001393 0.45271 5
133 2YCJ C2F 0.009121 0.40184 5
134 3S9K CIT 0.005371 0.42568 5.08475
135 1B74 DGN 0.006047 0.41504 5.11811
136 1VQ2 DDN 0.00006515 0.40607 5.18135
137 1H8G CHT 0.009489 0.43047 5.26316
138 2AEB ABH 0.01088 0.42397 5.2795
139 1A59 CIT 0.002903 0.42199 5.29412
140 2ZYF AKG 0.001042 0.40735 5.29412
141 2XBP ATP 0.01382 0.43067 5.30973
142 1NF8 BOG 0.001154 0.43934 5.31401
143 3UDG TMP 0.001673 0.44895 5.31561
144 2E1A MSE 0.001307 0.40228 5.33333
145 3O5N BR0 0.008588 0.40751 5.35714
146 1P9P SAH 0.0007207 0.46126 5.36398
147 3P8N L4T 0.02437 0.40981 5.37634
148 2XI7 XI7 0.001054 0.48018 5.43478
149 3L6R MLI 0.008786 0.40114 5.49133
150 2F01 BTQ 0.03044 0.42531 5.51181
151 2F01 BTN 0.03044 0.42531 5.51181
152 2QLX RM4 0.003008 0.42133 5.55556
153 3SBZ MLI 0.01315 0.40663 5.55556
154 1YFS ALA 0.01333 0.40122 5.58824
155 4B9E FAH 0.004117 0.41542 5.64784
156 4AF5 CIT 0.004081 0.40905 5.78947
157 1E7S NAP 0.003761 0.44325 5.919
158 4K7O EKZ 0.007979 0.40296 5.95238
159 2QGI UDP 0.003406 0.40618 6.04839
160 1OGD RIP 0.00008758 0.45775 6.10687
161 1PR9 NAP 0.0005441 0.48277 6.14754
162 3UEC ALA ARG TPO LYS 0.0007691 0.44696 6.16438
163 4EXO PYR 0.002719 0.43072 6.16438
164 1B7H LYS NLE LYS 0.02953 0.41646 6.18956
165 3CBG 4FE 0.002019 0.45465 6.46552
166 2BLE 5GP 0.04871 0.41217 6.47059
167 1GPJ CIT 0.003788 0.4104 6.47059
168 2P69 PLP 0.0002884 0.4491 6.53595
169 4LSJ LSJ 0.003137 0.43163 6.58915
170 4OYA 1VE 0.02581 0.44201 6.59574
171 1BTN I3P 0.0005814 0.49778 6.60377
172 2Q37 3AL 0.0008315 0.4307 6.62983
173 1OIK AKG 0.0007183 0.44043 6.64452
174 2Q3M MLA 0.00229 0.44252 6.74847
175 3KJI ADP 0.0011 0.44281 7.08661
176 2YLD CMO 0.002584 0.41731 7.08661
177 1Z42 HBA 0.002627 0.46148 7.10059
178 1Z44 NPO 0.003701 0.45179 7.10059
179 3BLI PYR 0.001973 0.40089 7.12166
180 2BZ1 TAU 0.002884 0.45743 7.14286
181 3GJB AKG 0.0004179 0.42059 7.21003
182 1R0X ATP 0.02171 0.40964 7.34266
183 2EFJ SAH 0.001001 0.44685 7.35294
184 4N7U 2JA 0.008812 0.41488 7.36842
185 1Y75 NAG 0.001472 0.40225 7.62712
186 1RYI GOA 0.009123 0.43667 7.64706
187 3SQG COM 0.02282 0.4024 7.64706
188 2JC9 ADN 0.00216 0.40428 7.94118
189 1SC3 MLI 0.002454 0.43273 7.95455
190 4USQ FAD 0.01222 0.42222 8.31025
191 3WKX FUB 0.001528 0.4268 8.52941
192 1HQL GLA MBG 0.002138 0.42775 8.56031
193 3I7S PYR 0.009032 0.40715 8.56164
194 1QO0 BMD 0.001513 0.42698 8.67347
195 4G28 0W8 0.0004954 0.42079 8.82353
196 3PNL ADP 0.006508 0.41959 8.82353
197 1JAC AMG 0.001861 0.45641 9.02256
198 4LWA Q13 0.023 0.41452 9.11765
199 2CE7 ADP 0.0001274 0.41183 9.11765
200 3UBW 6SP 0.00001951 0.58057 9.1954
201 2YVF NAD 0.01189 0.44367 9.41177
202 2YVF FAD 0.03557 0.41957 9.41177
203 1T0S BML 0.00273 0.43064 9.70588
204 2GDZ NAD 0.001424 0.45966 9.73783
205 3BY8 MLT 0.003176 0.42031 9.85915
206 3GZ8 APR 0.02412 0.40478 9.87654
207 1Y13 BIO 0.0007265 0.40255 9.94475
208 2W1A TSA 0.001178 0.4339 10
209 4WBD ADP 0.0007395 0.4477 10.2941
210 4F8L GAL 0.004543 0.44715 10.3448
211 2ZWS PLM 0.013 0.42332 10.8824
212 1ZJ6 G3D 0.0005489 0.40759 11.2299
213 1NU4 MLA 0.02852 0.4054 11.3402
214 1KHT AMP 0.001264 0.40381 11.4583
215 4COQ SAN 0.003144 0.41376 11.7409
216 4R33 SAH 0.02255 0.40888 11.7647
217 4R33 TRP 0.02255 0.40888 11.7647
218 1NME 159 0.001172 0.45624 11.9565
219 1Y2W NAG 0.005879 0.40244 11.9718
220 4M5P MLA 0.001795 0.45718 12.0588
221 4M5P 23W 0.001864 0.43812 12.0588
222 1X54 4AD 0.00479 0.42869 12.0588
223 3WUD GLC GAL 0.005528 0.4168 12.5
224 2FWP CIT 0.006962 0.42985 12.5683
225 1Y42 TYR 0.0002605 0.47054 13.2353
226 4W6Z ETF 0.00789 0.41715 13.2353
227 4N7C AEF 0.007493 0.40415 14.7727
228 2WQP WQP 0.004743 0.43192 15
229 2XRH NIO 0.003646 0.41771 15
230 1C1L GAL BGC 0.001919 0.42978 16.0584
231 4B16 NAG 0.0000368 0.5406 16.5414
232 1YAG ATP 0.005185 0.42557 19.2
233 2J5B TYE 0.00009202 0.49368 20.2941
234 1PTR PRB 0.001515 0.43423 22
235 2CYC TYR 0.00002359 0.53212 22.0588
236 3GM5 CIT 0.002637 0.41694 22.6415
237 2Q97 ATP 0.008514 0.41449 24.031
238 4TS1 TYR 0.0005159 0.45715 25.3918
239 1JGS SAL 0.0007315 0.48842 28.2609
240 1H3F TYE 0.0003863 0.47082 28.8235
241 1Q11 TYE 0.000002599 0.56276 29.5699
242 2HGZ PBF 0.000000003515 0.46727 32.3529
243 2CYB TYR 0.000004023 0.57208 34.9845
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