Receptor
PDB id Resolution Class Description Source Keywords
1XQX 2.1 Å EC: 3.4.11.5 CRYSTAL STRUCTURE OF F1-MUTANT S105A COMPLEX WITH PCK THERMOPLASMA ACIDOPHILUM ALPHA-BETA HYDROLASE CAGED ACTIVE SITE CATALYTIC TRIAD NUCLEOPHILE CHLOROMRTHYL KETONE INHIBITOR
Ref.: X-RAY SNAPSHOTS OF PEPTIDE PROCESSING IN MUTANTS OF TRICORN-INTERACTING FACTOR F1 FROM THERMOPLASMA ACIDOPHILUM J.BIOL.CHEM. V. 280 33387 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PCS A:300;
 Valid;
 none;
 submit data
197.661 C10 H12 Cl N O c1ccc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1XRO 1.8 Å EC: 3.4.11.5 CRYSTAL STRUCTURE OF ACTIVE SITE F1-MUTANT E213Q SOAKED WITH PEPTIDE PHE-LEU THERMOPLASMA ACIDOPHILUM ALPHA-BETA HYDROLASE CAGED ACTIVE SITE SUBSTRATE RECOGNITION HYDROGEN BONDED NETWORK PEPTIDE CLEAVAGE
Ref.: X-RAY SNAPSHOTS OF PEPTIDE PROCESSING IN MUTANTS OF TRICORN-INTERACTING FACTOR F1 FROM THERMOPLASMA ACIDOPHILUM J.BIOL.CHEM. V. 280 33387 2005
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1XQX - PCS C10 H12 Cl N O c1ccc(cc1)....
2 1XQW - PHE LEU n/a n/a
3 1XRP - PRO LEU GLY GLY n/a n/a
4 1XRR - PRO C5 H9 N O2 C1C[C@H](N....
5 1XRO - LEU C6 H13 N O2 CC(C)C[C@@....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1XQX - PCS C10 H12 Cl N O c1ccc(cc1)....
2 1XQW - PHE LEU n/a n/a
3 1XRP - PRO LEU GLY GLY n/a n/a
4 1XRR - PRO C5 H9 N O2 C1C[C@H](N....
5 1XRO - LEU C6 H13 N O2 CC(C)C[C@@....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1XQX - PCS C10 H12 Cl N O c1ccc(cc1)....
2 1XQW - PHE LEU n/a n/a
3 1XRP - PRO LEU GLY GLY n/a n/a
4 1XRR - PRO C5 H9 N O2 C1C[C@H](N....
5 1XRO - LEU C6 H13 N O2 CC(C)C[C@@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PCS; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 PCS 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: PCS; Similar ligands found: 256
No: Ligand Similarity coefficient
1 0A9 0.9773
2 PHE 0.9683
3 NFA 0.9616
4 HFA 0.9570
5 DPN 0.9512
6 PPY 0.9497
7 TIH 0.9451
8 S2P 0.9410
9 SHI 0.9409
10 0NX 0.9408
11 XIZ 0.9395
12 4BF 0.9390
13 DTY 0.9381
14 HIS 0.9376
15 N9J 0.9369
16 TYR 0.9368
17 AOT 0.9364
18 ISA 0.9354
19 PFF 0.9331
20 M74 0.9330
21 DHI 0.9324
22 BNL 0.9321
23 B40 0.9296
24 HCI 0.9283
25 PO6 0.9272
26 C53 0.9267
27 ENO 0.9260
28 HL4 0.9250
29 DYT 0.9250
30 IWT 0.9247
31 HIC 0.9242
32 7R4 0.9242
33 92G 0.9237
34 GLR 0.9237
35 L22 0.9234
36 HJH 0.9219
37 56D 0.9210
38 R2P 0.9206
39 4LV 0.9206
40 IPO 0.9205
41 4LW 0.9196
42 PTU 0.9190
43 HF2 0.9183
44 1PS 0.9173
45 DXG 0.9171
46 K7M 0.9167
47 BRH 0.9162
48 3YP 0.9160
49 TYE 0.9153
50 KDG 0.9149
51 BTM 0.9147
52 P7Y 0.9146
53 XI7 0.9142
54 PH3 0.9137
55 K80 0.9137
56 4XF 0.9132
57 PHI 0.9127
58 3CR 0.9125
59 PBN 0.9115
60 1L5 0.9113
61 JZA 0.9109
62 SB7 0.9106
63 27K 0.9105
64 P58 0.9102
65 HX4 0.9100
66 CPZ 0.9098
67 7VP 0.9098
68 1BN 0.9096
69 RA7 0.9089
70 L13 0.9089
71 NCT 0.9082
72 QUS 0.9081
73 33S 0.9072
74 LVD 0.9069
75 173 0.9068
76 ALE 0.9068
77 FK8 0.9067
78 HNL 0.9059
79 MSR 0.9057
80 PBA 0.9056
81 GVY 0.9055
82 SWX 0.9054
83 GO2 0.9052
84 HPP 0.9050
85 36Y 0.9048
86 SNU 0.9023
87 HSO 0.9022
88 FMQ 0.9022
89 QMP 0.9021
90 Q03 0.9020
91 AHN 0.9019
92 4ZD 0.9008
93 F4E 0.9008
94 E1P 0.9006
95 F4K 0.9006
96 KYN 0.9005
97 OOG 0.9002
98 492 0.8999
99 3VW 0.8996
100 B85 0.8995
101 MES 0.8988
102 N4B 0.8988
103 GCO 0.8982
104 PMF 0.8975
105 3H2 0.8966
106 CH9 0.8958
107 2QC 0.8952
108 N1E 0.8948
109 OJD 0.8937
110 3QO 0.8935
111 JRB 0.8933
112 IC9 0.8930
113 6FZ 0.8927
114 SMN 0.8925
115 3GZ 0.8924
116 HNK 0.8922
117 JAH 0.8922
118 9RW 0.8920
119 A5E 0.8915
120 THU 0.8914
121 80G 0.8912
122 DE5 0.8910
123 DIR 0.8903
124 XRS 0.8899
125 TZP 0.8897
126 AKG 0.8897
127 2UB 0.8895
128 5WZ 0.8892
129 61M 0.8889
130 CXP 0.8887
131 4HP 0.8884
132 SYC 0.8882
133 RP3 0.8874
134 3QM 0.8872
135 ICB 0.8872
136 R9J 0.8870
137 J6W 0.8869
138 1Z6 0.8856
139 6FB 0.8856
140 36M 0.8849
141 A29 0.8846
142 5LA 0.8842
143 BQ2 0.8841
144 OGA 0.8838
145 CS2 0.8838
146 J9N 0.8834
147 AHC 0.8833
148 XRX 0.8831
149 C1M 0.8830
150 IAC 0.8829
151 4V2 0.8824
152 SNV 0.8823
153 7OD 0.8817
154 0A1 0.8814
155 PF1 0.8812
156 0JD 0.8809
157 PNZ 0.8808
158 5DL 0.8804
159 B3U 0.8803
160 4PN 0.8803
161 BCU 0.8802
162 TYL 0.8796
163 PIM 0.8792
164 PPT 0.8790
165 YOF 0.8785
166 M3H 0.8782
167 GLY GLY GLY 0.8779
168 N2I 0.8776
169 8GL 0.8769
170 ENW 0.8765
171 3LR 0.8765
172 LLH 0.8761
173 EN1 0.8759
174 J0Z 0.8759
175 GLO 0.8748
176 N9M 0.8747
177 DGL 0.8735
178 MF3 0.8734
179 X0U 0.8733
180 Q02 0.8729
181 PRA 0.8729
182 FIX 0.8727
183 GWM 0.8724
184 0BP 0.8723
185 AMH 0.8722
186 X1R 0.8719
187 PRO GLY 0.8716
188 NNH 0.8713
189 11C 0.8708
190 LFC 0.8708
191 TAG 0.8704
192 I3E 0.8703
193 9BF 0.8703
194 9RH 0.8703
195 LGT 0.8701
196 5TT 0.8697
197 XDE 0.8695
198 GZ2 0.8694
199 AOS 0.8692
200 8U3 0.8692
201 GT4 0.8692
202 PAC 0.8691
203 SOL 0.8690
204 1QP 0.8688
205 I4B 0.8688
206 ABF 0.8688
207 DAL DAL 0.8686
208 S7V 0.8677
209 SDD 0.8673
210 8XL 0.8672
211 KTJ 0.8669
212 E7S 0.8667
213 5PV 0.8664
214 FUD 0.8662
215 PHU 0.8661
216 ANN 0.8657
217 SV4 0.8649
218 KMH 0.8646
219 15N 0.8646
220 15E 0.8645
221 8ZE 0.8644
222 EDR 0.8641
223 9R5 0.8639
224 7QS 0.8636
225 QY9 0.8636
226 5LD 0.8634
227 92P 0.8630
228 JX7 0.8627
229 2FM 0.8626
230 M4E 0.8624
231 C2Y 0.8624
232 A7N 0.8622
233 JVN 0.8620
234 269 0.8618
235 1N5 0.8615
236 FF3 0.8614
237 3BU 0.8609
238 LPK 0.8608
239 XYH 0.8607
240 R1P 0.8605
241 KPV 0.8603
242 DEW 0.8602
243 UA5 0.8600
244 9GB 0.8590
245 4JQ 0.8590
246 SSC 0.8588
247 PIY 0.8582
248 RAT 0.8575
249 2BG 0.8575
250 94W 0.8573
251 DGN 0.8569
252 DA3 0.8552
253 9VZ 0.8552
254 IOP 0.8550
255 4Z9 0.8547
256 REL 0.8541
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1XRO; Ligand: LEU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1xro.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
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