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Receptor
PDB id Resolution Class Description Source Keywords
4YRI 2 Å EC: 6.1.1.21 CRYSTAL STRUCTURE OF T. CRUZI HISTIDYL-TRNA SYNTHETASE IN CO 1-(3-BROMOPHENYL)METHANAMINE (CHEM 166) TRYPANOSOMA CRUZI (STRAIN CL BRENER) LIGASE AMINOACYL-TRNA SYNTHETASE AARS HISRS TRYPANOSOMA PROTEIN-INHIBITOR COMPLEX LIGASE-LIGASE INHIBITOR COMPLEX
Ref.: A BINDING HOTSPOT IN TRYPANOSOMA CRUZI HISTIDYL-TRN SYNTHETASE REVEALED BY FRAGMENT-BASED CRYSTALLOGRAP COCKTAIL SCREENS. ACTA CRYSTALLOGR. D BIOL. V. 71 1684 2015 CRYSTALLOGR.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DMS A:508;
A:507;
Invalid;
Invalid;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
SO4 A:505;
A:504;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
GOL A:503;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
4JH A:502;
Valid;
Atoms found LESS than expected: % Diff = 0;
submit data
186.049 C7 H8 Br N c1cc(...
EDO A:506;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4YRI 2 Å EC: 6.1.1.21 CRYSTAL STRUCTURE OF T. CRUZI HISTIDYL-TRNA SYNTHETASE IN CO 1-(3-BROMOPHENYL)METHANAMINE (CHEM 166) TRYPANOSOMA CRUZI (STRAIN CL BRENER) LIGASE AMINOACYL-TRNA SYNTHETASE AARS HISRS TRYPANOSOMA PROTEIN-INHIBITOR COMPLEX LIGASE-LIGASE INHIBITOR COMPLEX
Ref.: A BINDING HOTSPOT IN TRYPANOSOMA CRUZI HISTIDYL-TRN SYNTHETASE REVEALED BY FRAGMENT-BASED CRYSTALLOGRAP COCKTAIL SCREENS. ACTA CRYSTALLOGR. D BIOL. V. 71 1684 2015 CRYSTALLOGR.
Members (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4YRI - 4JH C7 H8 Br N c1cc(cc(c1....
2 4YRF - 4HS C5 H4 Br N O C1=CC(=O)N....
3 4YRP - PZH C7 H8 Br N c1cc(ccc1C....
4 4YRC - 0P6 C9 H8 N2 O c1cc2ccc(n....
5 4YRJ - 4JJ C6 H7 Cl N2 c1cc(c(cc1....
6 4YRQ - 4JQ C9 H7 N O2 c1cc2c(cc1....
7 4YP0 - 5IQ C9 H8 N2 c1cc2cnccc....
8 4YRM - 282 C6 H7 N O COc1cccnc1
9 4YRL - 4JM C7 H9 N S CSc1ccc(cc....
10 4YPF - 4FS C9 H8 N2 c1ccc2c(c1....
11 4YRE - 4HR C7 H7 Br O c1ccc(c(c1....
12 4YRN - 4JN C5 H5 Br N2 c1cc(ncc1N....
13 4YRK - 4JL C7 H7 Cl O c1cc(ccc1C....
14 4YRO - 4JO C6 H7 Br N2 Cc1c(ccc(n....
15 4YRR - 691 C11 H10 N2 O CC(=O)Nc1c....
16 4YRG - 4HU C6 H6 Br N O c1cc(nc(c1....
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4YRI - 4JH C7 H8 Br N c1cc(cc(c1....
2 4YRF - 4HS C5 H4 Br N O C1=CC(=O)N....
3 4YRP - PZH C7 H8 Br N c1cc(ccc1C....
4 4YRC - 0P6 C9 H8 N2 O c1cc2ccc(n....
5 4YRJ - 4JJ C6 H7 Cl N2 c1cc(c(cc1....
6 4YRQ - 4JQ C9 H7 N O2 c1cc2c(cc1....
7 4YP0 - 5IQ C9 H8 N2 c1cc2cnccc....
8 4YRM - 282 C6 H7 N O COc1cccnc1
9 4YRL - 4JM C7 H9 N S CSc1ccc(cc....
10 4YPF - 4FS C9 H8 N2 c1ccc2c(c1....
11 4YRE - 4HR C7 H7 Br O c1ccc(c(c1....
12 4YRN - 4JN C5 H5 Br N2 c1cc(ncc1N....
13 4YRK - 4JL C7 H7 Cl O c1cc(ccc1C....
14 4YRO - 4JO C6 H7 Br N2 Cc1c(ccc(n....
15 4YRR - 691 C11 H10 N2 O CC(=O)Nc1c....
16 4YRG - 4HU C6 H6 Br N O c1cc(nc(c1....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4YRI - 4JH C7 H8 Br N c1cc(cc(c1....
2 4YRF - 4HS C5 H4 Br N O C1=CC(=O)N....
3 4YRP - PZH C7 H8 Br N c1cc(ccc1C....
4 4YRC - 0P6 C9 H8 N2 O c1cc2ccc(n....
5 4YRJ - 4JJ C6 H7 Cl N2 c1cc(c(cc1....
6 4YRQ - 4JQ C9 H7 N O2 c1cc2c(cc1....
7 4YP0 - 5IQ C9 H8 N2 c1cc2cnccc....
8 4YRM - 282 C6 H7 N O COc1cccnc1
9 4YRL - 4JM C7 H9 N S CSc1ccc(cc....
10 4YPF - 4FS C9 H8 N2 c1ccc2c(c1....
11 4YRE - 4HR C7 H7 Br O c1ccc(c(c1....
12 4YRN - 4JN C5 H5 Br N2 c1cc(ncc1N....
13 4YRK - 4JL C7 H7 Cl O c1cc(ccc1C....
14 4YRO - 4JO C6 H7 Br N2 Cc1c(ccc(n....
15 4YRR - 691 C11 H10 N2 O CC(=O)Nc1c....
16 4YRG - 4HU C6 H6 Br N O c1cc(nc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4JH; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 4JH 1 1
2 C2A 0.454545 0.888889
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4YRI; Ligand: 4JH; Similar sites found with APoc: 217
This union binding pocket(no: 1) in the query (biounit: 4yri.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 3KPB SAM None
2 1W96 S1A 1.31579
3 1T7Q 152 1.31579
4 1T7Q COA 1.31579
5 5KJW 53C 1.40515
6 1G51 AMO 1.53509
7 4WOE ADP 1.53509
8 6GH9 MIX 1.64384
9 4PZ2 NAD 1.75439
10 4I3V NAD 1.75439
11 4H2D FMN 1.81818
12 1M15 ARG 1.96078
13 1M15 ADP 1.96078
14 3ZXR P3S 1.97368
15 3ZXR IQ1 1.97368
16 2YAK OSV 2.10526
17 6APL C5P 2.13904
18 2JLD AG1 2.14286
19 1AFS NAP 2.16718
20 3EM0 CHD 2.17391
21 2XGT NSS 2.19298
22 3TTI KBI 2.19298
23 1RYD GLC 2.32558
24 4PVD NDP 2.33918
25 3PP0 03Q 2.36686
26 5Y72 DST 2.38806
27 5XVG 8FX 2.38908
28 5G48 1FL 2.40642
29 4RF7 ARG 2.41228
30 4Y9J UCC 2.41228
31 1O9J NAD 2.41228
32 4ZH7 FUC GAL NAG GAL FUC 2.41228
33 3UG4 AHR 2.41228
34 3IWJ NAD 2.41228
35 4Y9J FAD 2.41228
36 3E7O 35F 2.5
37 1NW4 IMH 2.53623
38 1YB5 NAP 2.5641
39 1RE8 BD2 2.57143
40 1F9V ADP 2.59366
41 4WHZ 3NL 2.5974
42 4A0M NAD 2.63158
43 4MVK ACE VAL PHE PHE ALA GLU ASP NH2 2.65957
44 2G30 ALA ALA PHE 2.71318
45 3REU ATP 2.72109
46 3THR C2F 2.73038
47 4FE2 AIR 2.7451
48 4LOO SB4 2.77008
49 2J3M ATP 2.85088
50 2J3M PRI 2.85088
51 1VJY 460 2.85088
52 4R8L ASP 2.85714
53 1SDW IYT 2.86624
54 1ZY5 ANP 2.9703
55 2DXU BT5 2.97872
56 1WPY BTN 2.97872
57 4X9X OLA 3.01003
58 1U1W 3HA 3.02013
59 4IEN GDP 3.06748
60 5JFL NAD 3.07018
61 1VA6 ADP 3.07018
62 1VA6 P2S 3.07018
63 5MRH Q9Z 3.07018
64 2RCU BUJ 3.28947
65 4Z87 GDP 3.28947
66 2ZTG A5A 3.28947
67 3LXK MI1 3.36391
68 6CC0 EWM 3.37553
69 1F5F DHT 3.41463
70 6C0T EE4 3.45821
71 6FA4 D1W 3.46821
72 2IV3 UDP 3.50877
73 1UDY FAD 3.53535
74 1UDY CS8 3.53535
75 4YBN FAD 3.57143
76 4MOB ADP 3.61446
77 5W4W 9WG 3.62538
78 5LYH 7B8 3.62694
79 2OJW ADP 3.64583
80 5D9G GLU ASN LEU TYR PHE GLN 3.65854
81 3B6R ADP 3.67454
82 3HKW IX6 3.72807
83 4WNK 453 3.72807
84 4HA6 FAD 3.72807
85 5DQ8 FLF 3.75
86 1FS5 TLA 3.7594
87 3MVH WFE 3.80117
88 2ART LPA AMP 3.81679
89 5A89 ADP 3.84615
90 5A89 FMN 3.84615
91 5YJS SAL 3.84615
92 4I9B NAD 3.86847
93 5XDT MB3 3.8961
94 4UIB GWX 3.90879
95 4L9I 8PR 3.94737
96 4BTV RB3 3.94737
97 1KDK DHT 3.9548
98 5ML3 DL3 4.02685
99 3HXU A5A 4.08163
100 5F7N NAG GAL FUC FUC A2G 4.16667
101 2PNC CLU 4.16667
102 4P10 2B8 4.20792
103 4BG4 ADP 4.21348
104 1ZXM ANP 4.25
105 3JQ3 ADP 4.37158
106 3SAO DBH 4.375
107 3E9I XAH 4.38596
108 4O12 2QG 4.38596
109 2GVJ DGB 4.38596
110 2Z3U CRR 4.47059
111 5A3T MMK 4.60526
112 3QSB 743 4.60526
113 1VRP ADP 4.72441
114 3QXV MTX 4.7619
115 4XTX 590 4.81482
116 2XIQ MLC 4.82456
117 12AS AMP 4.84848
118 3G5D 1N1 4.8951
119 4H2W AMP 4.91329
120 4H2W 5GP 4.91329
121 3MF2 AMP 4.91329
122 4H2X G5A 4.91329
123 1U6R ADP 5
124 1GT4 UNA 5.03145
125 3KV8 FAH 5.03597
126 1K97 CIR 5.05494
127 1K97 ASP 5.05494
128 4OYA 1VE 5.10638
129 2TPI ILE VAL 5.17241
130 2E5A LAQ 5.18732
131 2I4O ATP 5.26316
132 1X54 4AD 5.29954
133 5L83 ASP TRP GLU ILE VAL 5.35714
134 4XMF HSM 5.43478
135 4ITH RCM 5.44218
136 4BX7 B4F 5.46875
137 3NEM ATP 5.47945
138 3NEM AMO 5.47945
139 2AG4 OLA 5.4878
140 2AG4 LP3 5.4878
141 5LXT GTP 5.59441
142 5H2U 1N1 5.61798
143 3KYG 5GP 5GP 5.72687
144 5O3Q CMP 5.83333
145 3A7R LAQ 5.93472
146 1VCE SAH 6.03774
147 3CBC DBS 6.06061
148 3KYF 5GP 5GP 6.06061
149 2AGC DAO 6.17284
150 3JU6 ANP 6.21622
151 4RT1 C2E 6.25
152 4H2V AMP 6.36364
153 1O94 AMP 6.43939
154 5EJL C2E 6.45161
155 1PZO CBT 6.46388
156 5DYO FLU 6.60377
157 1EFV AMP 6.66667
158 1EFV FAD 6.66667
159 6A1G 9OL 6.66667
160 5N87 N66 6.70927
161 3FW4 CAQ 6.74157
162 1E96 GTP 6.89655
163 3A5Y KAA 6.95652
164 3V8S 0HD 7.07317
165 4EMV 0R9 7.07965
166 5UIU 8CG 7.12074
167 4RD0 GDP 7.22892
168 5D48 L96 7.23684
169 3R96 AMP 7.44681
170 3R96 ACO 7.44681
171 2J9C ATP 7.56302
172 5Y4R C2E 7.58621
173 4B2Z P5S 7.58929
174 6GWR FEW 7.61905
175 4QAC KK3 7.8341
176 4O9S 2RY 7.90698
177 5J75 6GQ 7.95455
178 5XLY C2E 8.27068
179 3A5Z KAA 8.37696
180 5VAD 91Y 8.77193
181 4USI ATP 9.09091
182 3TTZ 07N 9.09091
183 4S1D 41M 9.34579
184 4RYV ZEA 9.67742
185 2Y8L ADP 9.82659
186 2Y8L AMP 9.82659
187 3H0L ADP 9.86842
188 2QHS OCA 10.1266
189 5TUF TDC 10.2689
190 5V59 8X1 10.9649
191 1KGI T4A 11.0236
192 3G08 FEE 11.1111
193 6D6L FY4 11.1765
194 2QHV OC9 11.4286
195 4WO4 JLS 12
196 3HUJ AGH 12.1212
197 2RDE C2E 12.3506
198 6CDO ALA VAL GLY ILE GLY ALA VAL PHE 12.6087
199 4R3U 3HC 12.6582
200 4R3U 3KK 12.6582
201 4YDQ HFG 12.9386
202 4YDQ ANP 12.9386
203 2DYR PEK 13.0435
204 1MDC PLM 13.6364
205 3TCT 3MI 14.1732
206 3E2M E2M 16.2162
207 2GQS C2R 16.4557
208 4XIZ LPP 17.1429
209 3G1Z AMP 17.1779
210 2YKL NLD 17.4528
211 5UKL SIX 17.7419
212 4CS4 ANP 19.3431
213 4CS4 AXZ 19.3431
214 4NG2 OHN 21.2389
215 6H39 FGY 24.4898
216 2GU8 796 25
217 4IPH 1FJ 27.6423
Pocket No.: 2; Query (leader) PDB : 4YRI; Ligand: 4JH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4yri.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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