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Receptor
PDB id Resolution Class Description Source Keywords
4I90 1.65 Å EC: 4.6.1.13 STRUCTURE OF THE N254Y/H258Y MUTANT OF THE PHOSPHATIDYLINOSI SPECIFIC PHOSPHOLIPASE C FROM S. AUREUS BOUND TO CHOLINE STAPHYLOCOCCUS AUREUS SUBSP. AUREUS TIM BARREL PHOSPHOLIPASE CHOLINE BINDING HYDROLASE LYASE
Ref.: THE CATION-PI BOX IS A SPECIFIC PHOSPHATIDYLCHOLINE TARGETING MOTIF. J.BIOL.CHEM. V. 288 14863 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:500;
A:501;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
CHT A:502;
A:503;
Valid;
Valid;
none;
none;
submit data
104.171 C5 H14 N O C[N+]...
CL A:504;
Invalid;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4I90 1.65 Å EC: 4.6.1.13 STRUCTURE OF THE N254Y/H258Y MUTANT OF THE PHOSPHATIDYLINOSI SPECIFIC PHOSPHOLIPASE C FROM S. AUREUS BOUND TO CHOLINE STAPHYLOCOCCUS AUREUS SUBSP. AUREUS TIM BARREL PHOSPHOLIPASE CHOLINE BINDING HYDROLASE LYASE
Ref.: THE CATION-PI BOX IS A SPECIFIC PHOSPHATIDYLCHOLINE TARGETING MOTIF. J.BIOL.CHEM. V. 288 14863 2013
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4I9T - INS C6 H12 O6 C1(C(C(C(C....
2 4F2B - INS C6 H12 O6 C1(C(C(C(C....
3 4S3G - INS C6 H12 O6 C1(C(C(C(C....
4 4I90 - CHT C5 H14 N O C[N+](C)(C....
5 4RV3 - INS C6 H12 O6 C1(C(C(C(C....
6 3V16 - INS C6 H12 O6 C1(C(C(C(C....
7 4I9J - XP5 C22 H45 N O8 P CCCCCCC(=O....
8 3V1H - INS C6 H12 O6 C1(C(C(C(C....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4I9T - INS C6 H12 O6 C1(C(C(C(C....
2 4F2B - INS C6 H12 O6 C1(C(C(C(C....
3 4S3G - INS C6 H12 O6 C1(C(C(C(C....
4 4I90 - CHT C5 H14 N O C[N+](C)(C....
5 4RV3 - INS C6 H12 O6 C1(C(C(C(C....
6 3V16 - INS C6 H12 O6 C1(C(C(C(C....
7 4I9J - XP5 C22 H45 N O8 P CCCCCCC(=O....
8 3V1H - INS C6 H12 O6 C1(C(C(C(C....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4I9T - INS C6 H12 O6 C1(C(C(C(C....
2 4F2B - INS C6 H12 O6 C1(C(C(C(C....
3 4S3G - INS C6 H12 O6 C1(C(C(C(C....
4 4I90 - CHT C5 H14 N O C[N+](C)(C....
5 4RV3 - INS C6 H12 O6 C1(C(C(C(C....
6 3V16 - INS C6 H12 O6 C1(C(C(C(C....
7 4I9J - XP5 C22 H45 N O8 P CCCCCCC(=O....
8 3V1H - INS C6 H12 O6 C1(C(C(C(C....
9 3EA2 - INS C6 H12 O6 C1(C(C(C(C....
10 1GYM ic50 = 2 mM MYG C12 H23 N O10 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CHT; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 CHT 1 1
2 ETM 0.411765 0.78125
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4I90; Ligand: CHT; Similar sites found with APoc: 279
This union binding pocket(no: 1) in the query (biounit: 4i90.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 4I67 G G G RPC None
2 5UR6 8KM None
3 5DLY 5D7 1.12782
4 2Q1H AS4 1.2
5 1ZDT PEF 1.24481
6 3TGE TGE 1.32013
7 3WQM B29 1.3289
8 5DKK FMN 1.37931
9 2UXI G50 1.42857
10 5J6A P46 1.65016
11 4XRZ SI6 1.65016
12 5Z3I ADE 1.65016
13 1OUK 084 1.65016
14 6CHP F0Y 1.86335
15 1SR7 MOF 1.9305
16 4OAR 2S0 1.93798
17 6BR9 6OU 1.9802
18 4U03 GTP 1.9802
19 4U03 TLL 1.9802
20 4EI7 GDP 1.9802
21 1V0C KNC 1.9802
22 1V0C ACO 1.9802
23 1ATL 0QI 1.9802
24 4PXZ 6AD 1.9802
25 5X93 K87 1.9802
26 5HGZ ACO 2.05761
27 4RHP PEF 2.12766
28 2FR3 REA 2.18978
29 3E8T UQ8 2.27273
30 1GNI OLA 2.31023
31 5G61 FNY 2.31023
32 5VEO AMP 2.31023
33 5ND5 TPP 2.31023
34 6BOX SAH 2.31023
35 5N9T 8QQ 2.31023
36 2OZ5 7XY 2.36486
37 2BJ4 OHT 2.38095
38 5AAV GW5 2.38095
39 3JRS A8S 2.40385
40 5YWX 93C 2.52525
41 5YWX GSH 2.52525
42 3WHB DCC 2.57732
43 4KXL 6C6 2.63158
44 4RKK GLC GLC GLC GLC GLC GLC 2.64026
45 1PZG A3D 2.64026
46 1UBY DMA 2.64026
47 2PX6 DH9 2.64026
48 3G58 988 2.64026
49 3LDW ZOL 2.64026
50 3LDW IPE 2.64026
51 4DSG UDP 2.64026
52 4DSG FAD 2.64026
53 3G4G D71 2.64026
54 5AZC PGT 2.66667
55 3P7N FMN 2.71318
56 3NMV PYV 2.80899
57 1NHZ 486 2.85714
58 4UDB CV7 2.94118
59 1JQI CAA 2.9703
60 4L1F COS 2.9703
61 3EE4 MYR 2.9703
62 4DJA DLZ 2.9703
63 4DJA FAD 2.9703
64 3COW 52H 2.99003
65 1J1R ADE 3.06513
66 4OIV XX9 3.09735
67 4LSJ LSJ 3.10078
68 1M2Z DEX 3.11284
69 4P6X HCY 3.13725
70 5LX9 OLA 3.16901
71 1OQC FAD 3.2
72 3KH5 ADP 3.21429
73 3KH5 AMP 3.21429
74 4TMK T5A 3.28639
75 5ZKC 3C0 3.30033
76 2YPO PHE 3.30033
77 6DO3 PRO PRO PRO MET ALA GLY GLY 3.30033
78 1ITZ TPP 3.30033
79 1U3D FAD 3.30033
80 1OLM VTQ 3.30033
81 1T8U UAP SGN IDS SGN 3.30882
82 1IG3 VIB 3.42205
83 4XT8 TMQ 3.48837
84 4OMJ 2TX 3.59712
85 1YKD CMP 3.63036
86 4ZW3 4S9 3.63036
87 3GFZ FMN 3.63036
88 3T58 FAD 3.63036
89 1ZED PNP 3.63036
90 2VJ8 HA2 3.63036
91 4QEK GLC 3.65448
92 2XSU PIE 3.84615
93 6CBO DOW 3.87244
94 2BCG GER 3.9604
95 2HI4 BHF 3.9604
96 5MFI LYS ARG LYS ARG LYS ARG LYS ARG 4.11523
97 3GST GPR 4.14747
98 5OLK DTP 4.29043
99 4BXK 1IU 4.29043
100 5OHJ 9VE 4.29043
101 3GWT 066 4.29043
102 1XMY ROL 4.29043
103 2OKL BB2 4.32432
104 1ZX5 LFR 4.33333
105 4NAT ADP 4.375
106 3X1M COA 4.40252
107 3NBK PNS 4.51977
108 6CBN OZY 4.62046
109 3ICT COA 4.62046
110 3ICS COA 4.62046
111 5WQC 7MA 4.62046
112 3PVT 3HC 4.62046
113 1LSH PLD 4.62046
114 2E9L BGC 4.62046
115 2E9L PLM 4.62046
116 1FO3 KIF 4.62046
117 1RX0 2MC 4.62046
118 4PJT 2YQ 4.62046
119 5XK9 DMA 4.74138
120 5XK9 GST 4.74138
121 4BNU 9KQ 4.83271
122 5KAU RHQ 4.84848
123 3AQT RCO 4.89796
124 2AMV BIN 4.9505
125 2Q2Y ADP 4.9505
126 2Q2Y MKR 4.9505
127 4OYA 1VE 4.9505
128 4PYW ACE THR THR ALA ILE NH2 4.9505
129 1J78 OLA 4.9505
130 5JO1 6LM 4.9505
131 4RPL 3UC 4.9505
132 2C43 COA 4.9505
133 2OBD 2OB 4.9505
134 5G57 6M5 4.9505
135 4RPL FAD 4.9505
136 6A5Y 9CR 5.04202
137 5MTE BB2 5.10949
138 1JR8 FAD 5.12821
139 3V66 D3A 5.28053
140 4WVO 3UZ 5.28053
141 4LA7 A1O 5.28053
142 1W96 S1A 5.28053
143 6GCB GSH 5.28053
144 3HDY FAD 5.28053
145 3HDY FDA 5.28053
146 3HDY GDU 5.28053
147 5TIV A3P 5.5336
148 5V13 JH3 5.55556
149 3JRX S1A 5.61056
150 1YMT DR9 5.69106
151 1TIW TFB 5.81395
152 1TIW FAD 5.81395
153 5L7G 6QE 5.90164
154 5MWY YNU 5.90164
155 1EM6 CP4 5.94059
156 4QHP 32Q 5.94059
157 2VWA PTY 5.94059
158 5K53 STE 6.10687
159 5H62 UDP 6.27063
160 2Z7I 742 6.27063
161 4U0S ADP 6.27063
162 2GSU AMP 6.27063
163 4WKI 3PW 6.38298
164 2GBB CIT 6.41026
165 5OVV ACE ILE GLU SER THR GLU ILE 6.50407
166 1GJW MAL 6.60066
167 1YOK P6L 6.64062
168 4UNR QZE 6.66667
169 1YUC EPH 6.66667
170 1YP0 PEF 6.69456
171 3HUJ AGH 6.69856
172 5N0F 7K2 6.93069
173 3ETG GWD 6.93069
174 1NP7 FAD 6.93069
175 1ZDU P3A 6.93878
176 3GWN FAD 7.01754
177 3E3U NVC 7.1066
178 3IS2 FAD 7.14286
179 2VAT COA 7.26073
180 3WCA FPS 7.26073
181 6B21 C9V 7.26073
182 5IM3 DTP 7.26073
183 4QC6 30N 7.26257
184 5CHR 4NC 7.29927
185 1R6N 434 7.58294
186 5MW4 5JU 7.59076
187 4S1B 2BA 7.65766
188 1AUA BOG 7.77027
189 1S17 GNR 7.77778
190 4DOL PLM 7.8341
191 3RMK BML 7.92079
192 2FV5 541 8.04598
193 3RUG DB6 8.08081
194 3G08 FEE 8.08081
195 2HFP NSI 8.25082
196 5LWY OLA 8.41121
197 2XFH CL6 8.58086
198 4HSE ADP 8.58086
199 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 8.58086
200 1A8R GTP 8.59729
201 2E2R 2OH 8.60656
202 2V1O COA 8.60927
203 5WL1 CUY 8.66667
204 3N7S 3N7 8.69565
205 6AD9 KK4 8.7108
206 3BPX SAL 8.78378
207 2HJ3 FAD 8.8
208 3HLX PQQ 8.91473
209 3L9R L9R 9.18367
210 4F7E 0SH 9.18367
211 2PRG BRL 9.22509
212 1N1G BCP 9.24092
213 3UST FAD 9.3633
214 1M2T ADE 9.44882
215 2Y69 CHD 9.46746
216 1MRH FMC 9.5057
217 3QUZ QUV 9.56938
218 4M0R 644 9.57096
219 3H2K BOG 9.57096
220 5C1M CLR 9.6
221 5C1M 4VO 9.6
222 4E2J MOF 9.6
223 3GN8 DEX 9.63855
224 3SCM LGN 9.66184
225 5UFS 1TA 9.67742
226 1NTV ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 9.86842
227 1R6B ADP 9.90099
228 6DWD HDV 9.90099
229 1SBR VIB 10
230 5LGD PLM 10.0559
231 1ZPD CIT 10.231
232 1BZL GCG 10.231
233 5IF4 6AK 10.6918
234 3K9U ACO 10.6918
235 2QES ADE 10.728
236 2DYS PSC 10.8844
237 5ZCO PSC 10.8844
238 5ZCO TGL 10.8844
239 5ZCO PGV 10.8844
240 2DYR TGL 10.8844
241 2DYS TGL 10.8844
242 5W97 CHD 10.8844
243 5Z84 TGL 10.8844
244 5Z84 CHD 10.8844
245 5Z84 PSC 10.8844
246 5Z84 PGV 10.8844
247 5ZCO CHD 10.8844
248 5ZCO PEK 10.8844
249 2DYR PGV 10.8844
250 5X5M 7YU 11.1111
251 1YQZ FAD 11.2211
252 1BUC CAA 11.2211
253 2UW1 GVM 11.2211
254 3D04 SAK 11.3208
255 3NT6 COA 11.5512
256 3NTA COA 11.5512
257 3NTD COA 11.8812
258 1BII ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 12.605
259 1BGQ RDC 12.8713
260 5OJY 9XB 12.9921
261 5LIA 6XN 13.2013
262 1NU4 MLA 13.4021
263 3SQP FAD 13.5314
264 5LXT GDP 13.5314
265 5LXT 7AK 13.5314
266 4PLT NAI 13.8973
267 2JBZ COA 13.986
268 2IBZ UQ6 15.1515
269 1LEK GLU GLN TYR LYS PHE TYR SER VAL 15.1515
270 4O1Z MXM 15.5116
271 1FM9 570 16
272 1RDT 570 16
273 1FM9 9CR 16
274 1RDT L79 16
275 4OGQ 3WM 20.5882
276 4X60 3XV 23.1023
277 5NTP 98E 23.5294
278 2R40 EPH 27.0677
279 5N8V KZZ 30.4348
Pocket No.: 2; Query (leader) PDB : 4I90; Ligand: CHT; Similar sites found with APoc: 58
This union binding pocket(no: 2) in the query (biounit: 4i90.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 5MT9 ARG None
2 3SFI 3SF 1.27119
3 3F3E LEU 1.65016
4 2APC UDM 1.65016
5 5AEI LYS ARG LYS ARG LYS ARG LYS ARG LYS ARG 1.74825
6 4QJL COA 2.12766
7 5N5U 7N8 2.31023
8 5N5U AMP 2.31023
9 1ZP9 ATP 2.32558
10 2QE4 JJ3 2.41935
11 4PGK Y69 2.45902
12 4EOX 0S5 2.46305
13 5UQK U2F 2.64026
14 3F5K CE5 2.64026
15 6CS8 F9Y 2.9703
16 1K0D GSH 3.07692
17 1Q1Y BB2 3.14136
18 5LX9 OLB 3.16901
19 1ICP FMN 3.30033
20 1IHU ADP 3.30033
21 2VVT I24 3.44828
22 5TZJ UD1 3.63036
23 2JEV NHQ 4.02299
24 4Q86 AMP 4.29043
25 4RT1 C2E 4.46429
26 4J7Q B7N 4.62046
27 1MV8 NAD 4.62046
28 3UXM 0DN 4.73934
29 4RPO T6C 4.93274
30 5EK3 5PK 5.28053
31 1XVB BHL 5.28053
32 6C7R EO4 5.6
33 1HG4 LPP 5.61056
34 1HK8 DGT 5.61056
35 4MSG 2C6 5.99078
36 3QKD HI0 6.62983
37 3F8K COA 6.875
38 2AX9 BHM 7.03125
39 2VL8 CTS 7.92079
40 2VL8 UDP 7.92079
41 2BVL UDP 7.92079
42 2BVL GLC 7.92079
43 3O55 FAD 8
44 3G5K BB2 8.19672
45 3ZLR X0B 8.22785
46 4RC8 STE 8.55856
47 3P0K FAD 9.3985
48 1KUV CA5 9.66184
49 3KXC PLM 10.3093
50 1D5Z ACE ALC ARG ALA ODA SER LEU NH2 10.4972
51 4ZVV GN0 10.8911
52 4ZVV NAD 10.8911
53 4YRY FAD 11.2319
54 6GL8 F3Q 12.7907
55 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 15.1515
56 2ZFZ ARG 16.4557
57 4OGQ 7PH 20.5882
58 4OGQ 2WA 20.5882
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