Receptor
PDB id Resolution Class Description Source Keywords
3Q8G 1.8 Å NON-ENZYME: OTHER RESURRECTION OF A FUNCTIONAL PHOSPHATIDYLINOSITOL TRANSFER P FROM A PSEUDO-SEC14 SCAFFOLD BY DIRECTED EVOLUTION SACCHAROMYCES CEREVISIAE CRAL-TRIO STRING MOTIF SIGNALING PROTEIN DIRECTED EVOLUTISEC14 PHOSPHOLIPID TRANSPORTER LIPID PHOSPHATIDYLINOSITOPHOSPHATIDYLCHOLINE
Ref.: RESURRECTION OF A FUNCTIONAL PHOSPHATIDYLINOSITOL T PROTEIN FROM A PSEUDO-SEC14 SCAFFOLD BY DIRECTED EV MOL.BIOL.CELL V. 22 892 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:3968;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
PEE A:311;
Valid;
none;
submit data
749.073 C41 H83 N O8 P CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3Q8G 1.8 Å NON-ENZYME: OTHER RESURRECTION OF A FUNCTIONAL PHOSPHATIDYLINOSITOL TRANSFER P FROM A PSEUDO-SEC14 SCAFFOLD BY DIRECTED EVOLUTION SACCHAROMYCES CEREVISIAE CRAL-TRIO STRING MOTIF SIGNALING PROTEIN DIRECTED EVOLUTISEC14 PHOSPHOLIPID TRANSPORTER LIPID PHOSPHATIDYLINOSITOPHOSPHATIDYLCHOLINE
Ref.: RESURRECTION OF A FUNCTIONAL PHOSPHATIDYLINOSITOL T PROTEIN FROM A PSEUDO-SEC14 SCAFFOLD BY DIRECTED EV MOL.BIOL.CELL V. 22 892 2011
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3B7Q - 6PL C42 H85 N O8 P CCCCCCCCCC....
2 3B74 - PEE C41 H83 N O8 P CCCCCCCCCC....
3 3B7N - B7N C45 H85 O13 P CCCCCCCCCC....
4 3Q8G - PEE C41 H83 N O8 P CCCCCCCCCC....
5 3B7Z - B7N C45 H85 O13 P CCCCCCCCCC....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 3B7Q - 6PL C42 H85 N O8 P CCCCCCCCCC....
2 3B74 - PEE C41 H83 N O8 P CCCCCCCCCC....
3 3B7N - B7N C45 H85 O13 P CCCCCCCCCC....
4 3Q8G - PEE C41 H83 N O8 P CCCCCCCCCC....
5 3B7Z - B7N C45 H85 O13 P CCCCCCCCCC....
6 1AUA - BOG C14 H28 O6 CCCCCCCCO[....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 3B7Q - 6PL C42 H85 N O8 P CCCCCCCCCC....
2 3B74 - PEE C41 H83 N O8 P CCCCCCCCCC....
3 3B7N - B7N C45 H85 O13 P CCCCCCCCCC....
4 3Q8G - PEE C41 H83 N O8 P CCCCCCCCCC....
5 3B7Z - B7N C45 H85 O13 P CCCCCCCCCC....
6 1AUA - BOG C14 H28 O6 CCCCCCCCO[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PEE; Similar ligands found: 81
No: Ligand ECFP6 Tc MDL keys Tc
1 PEE 1 1
2 PTY 0.8 0.980769
3 PEF 0.8 0.980769
4 8PE 0.8 0.980769
5 PEV 0.8 0.980769
6 PEH 0.8 0.980769
7 9PE 0.787879 0.980769
8 LIO 0.764706 0.810345
9 PLD 0.764706 0.810345
10 HGP 0.764706 0.810345
11 HGX 0.764706 0.810345
12 PC7 0.764706 0.810345
13 6PL 0.764706 0.810345
14 CD4 0.757576 0.807692
15 LHG 0.735294 0.811321
16 PGT 0.735294 0.811321
17 P5S 0.714286 0.888889
18 XP5 0.710145 0.810345
19 LPP 0.703125 0.773585
20 6PH 0.703125 0.773585
21 7PH 0.703125 0.773585
22 3PH 0.703125 0.773585
23 LOP 0.702703 0.962264
24 L9Q 0.702703 0.962264
25 3PE 0.7 0.903846
26 7P9 0.692308 0.773585
27 PX2 0.692308 0.788462
28 CN3 0.675676 0.807692
29 PCW 0.675325 0.79661
30 ZPE 0.662338 0.962264
31 PCK 0.658228 0.770492
32 PGW 0.649351 0.796296
33 PII 0.648649 0.694915
34 CN6 0.648649 0.807692
35 PD7 0.646154 0.773585
36 DR9 0.641026 0.796296
37 PGV 0.641026 0.796296
38 GP7 0.634146 0.962264
39 P6L 0.632911 0.796296
40 PGK 0.632911 0.767857
41 PEK 0.62963 0.962264
42 44G 0.628571 0.811321
43 OZ2 0.625 0.796296
44 PSC 0.619048 0.79661
45 M7U 0.616438 0.773585
46 PSF 0.611111 0.888889
47 PIF 0.61039 0.683333
48 DGG 0.609756 0.767857
49 CDL 0.60274 0.769231
50 PIZ 0.6 0.694915
51 44E 0.590909 0.773585
52 PIO 0.5875 0.683333
53 52N 0.5875 0.683333
54 IP9 0.5875 0.694915
55 B7N 0.578313 0.683333
56 PC1 0.571429 0.741379
57 PCF 0.571429 0.741379
58 PDK 0.571429 0.819672
59 MC3 0.571429 0.741379
60 8ND 0.557143 0.716981
61 AGA 0.538462 0.811321
62 EPH 0.532609 0.962264
63 PIE 0.517241 0.666667
64 T7X 0.516484 0.683333
65 L9R 0.511628 0.728814
66 LAP 0.506494 0.844828
67 LPC 0.506494 0.844828
68 LP3 0.506494 0.844828
69 P3A 0.5 0.796296
70 CN5 0.481013 0.826923
71 NKN 0.464789 0.773585
72 42H 0.453488 0.830508
73 DLP 0.451613 0.728814
74 S12 0.425287 0.854545
75 PC5 0.419753 0.66129
76 NKP 0.4125 0.759259
77 PCJ 0.409091 0.661017
78 PGM 0.405063 0.792453
79 DB4 0.402439 0.633333
80 PBU 0.4 0.633333
81 3PC 0.4 0.724138
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3Q8G; Ligand: PEE; Similar sites found: 244
This union binding pocket(no: 1) in the query (biounit: 3q8g.bio1) has 52 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3EW2 BTN 0.01314 0.44104 None
2 4WG0 CHD 0.02592 0.4322 None
3 4JNJ BTN 0.0233 0.42052 None
4 5OO5 UUA 0.04078 0.40488 None
5 3HLF SIM 0.02729 0.4051 1.25
6 1GEG GLC 0.002189 0.46075 1.5625
7 2VFT SOR 0.02772 0.42356 1.5625
8 1YUC EPH 0.01629 0.40519 1.56863
9 5AIG VPR 0.03196 0.42021 1.6
10 3QP8 HL0 0.03709 0.40699 1.63043
11 2HFP NSI 0.004344 0.43349 1.875
12 5KD8 TNR 0.03172 0.42811 1.875
13 2BP1 FLC 0.04345 0.41776 1.875
14 2CDO GAL AAL GAL AAL GAL AAL 0.0312 0.40423 1.875
15 5MBC FMN 0.04942 0.40061 1.875
16 3KP6 SAL 0.006054 0.48006 1.98676
17 3ET3 ET1 0.02847 0.40422 2.05479
18 4DR9 BB2 0.04441 0.40596 2.08333
19 3T03 3T0 0.03399 0.40892 2.11268
20 3RGA LSB 0.01055 0.43462 2.12014
21 4LIT AKG 0.02284 0.43619 2.1875
22 2GVJ DGB 0.02331 0.40837 2.1875
23 2WKQ FMN 0.03121 0.40501 2.1875
24 2GKL PD2 0.03097 0.41743 2.20264
25 4UDB CV7 0.01712 0.40423 2.20588
26 5HZ9 5M8 0.02739 0.41066 2.22222
27 4RC8 STE 0.02181 0.40444 2.25225
28 4L4J NAG NAG BMA MAN NAG 0.004221 0.44938 2.26244
29 3SQP 3J8 0.02683 0.43216 2.30126
30 5HCV 60R 0.03049 0.4002 2.33463
31 3M3E GAL A2G NPO 0.02063 0.42938 2.48447
32 2D3M COA 0.00967 0.42355 2.5
33 4ZOM 4Q3 0.02154 0.41898 2.5
34 3OLL EST 0.04621 0.4021 2.5
35 1NRL SRL 0.02312 0.41136 2.53165
36 1SDW IYT 0.03757 0.41298 2.54777
37 4H69 10Y 0.005118 0.45437 2.57732
38 5L7G 6QE 0.01383 0.41354 2.62295
39 4F4S EFO 0.01412 0.44801 2.63158
40 2DIO EOD 0.005354 0.45337 2.65957
41 4XCB AKG 0.01621 0.44463 2.68199
42 5DX3 EST 0.01389 0.43582 2.68199
43 5DXG EST 0.01809 0.42978 2.68199
44 5DXE EST 0.02623 0.41786 2.68199
45 2QA8 GEN 0.04382 0.40626 2.71318
46 4MG9 27K 0.008186 0.46133 2.7451
47 4MGD 27N 0.007413 0.44612 2.7451
48 4MGB XDH 0.02014 0.41729 2.7451
49 4TUZ 36J 0.03882 0.41222 2.7451
50 5FP3 3JI 0.02403 0.4025 2.7451
51 1N9L FMN 0.03384 0.40328 2.75229
52 2BJ4 OHT 0.01116 0.42361 2.77778
53 3UUA 0CZ 0.004713 0.46492 2.78884
54 4TV1 36M 0.02573 0.43328 2.78884
55 3UU7 2OH 0.0275 0.43222 2.78884
56 3UUD EST 0.02239 0.42142 2.78884
57 5V3Y 5V8 0.03465 0.41831 2.7972
58 3G58 988 0.02746 0.42378 2.8125
59 3AWJ COA 0.01549 0.41981 2.8125
60 5UGW GSH 0.004374 0.48629 2.85714
61 5LXB 7A9 0.0465 0.41369 2.89256
62 1KQW RTL 0.02785 0.4103 2.98507
63 4URG C2E 0.04102 0.42098 2.99401
64 1ZHX HC3 0.004494 0.4271 3.125
65 3B00 16A 0.03721 0.41662 3.125
66 3RDE OYP 0.0245 0.40467 3.125
67 4P6X HCY 0.03247 0.40148 3.13725
68 3TL1 JRO 0.03867 0.42322 3.14465
69 2GC0 PAN 0.008405 0.43604 3.19149
70 4XBT FLC 0.03213 0.41329 3.22581
71 1ZM1 BGC BGC BGC 0.003454 0.45897 3.3195
72 2PVF ACP 0.02021 0.42038 3.4375
73 3W54 RNB 0.03838 0.40927 3.4375
74 5UWA 8ND 0.004168 0.41816 3.44828
75 2E56 MYR 0.006932 0.40916 3.47222
76 5HV0 AKG 0.02288 0.42093 3.68664
77 1U0A BGC BGC BGC BGC 0.04758 0.40145 3.73832
78 1PCA CIT 0.008499 0.44285 3.75
79 5SXS AMP 0.007366 0.43163 3.75
80 4LH7 NMN 0.04118 0.42353 3.75
81 1WW5 SGA BGC 0.04748 0.41849 3.75
82 4FFG LBS 0.01041 0.41181 3.75
83 2PYW ADP 0.02324 0.40844 3.75
84 1XX4 BAM 0.03207 0.44557 3.83142
85 1DKF OLA 0.02859 0.41592 3.86266
86 1OW4 2AN 0.03734 0.41312 3.87597
87 4RFR RHN 0.002291 0.4599 3.94089
88 1ZY5 ANP 0.01893 0.42181 3.9604
89 2ET1 GLV 0.02915 0.43142 3.9801
90 2Q1H AS4 0.005594 0.44121 4
91 3GN8 DEX 0.006779 0.43388 4.01606
92 5UFS 1TA 0.01019 0.41962 4.03226
93 1NYW DAU 0.01662 0.41833 4.06091
94 3E3U NVC 0.04798 0.4042 4.06091
95 5C1M OLC 0.002841 0.5059 4.0625
96 3PQB VGP 0.001696 0.45868 4.0625
97 5C3R AKG 0.01101 0.43026 4.0625
98 5C3R HMU 0.01101 0.43026 4.0625
99 2F57 23D 0.0493 0.40358 4.10095
100 4J24 EST 0.01736 0.43072 4.16667
101 4J26 EST 0.0232 0.42408 4.16667
102 1UNB AKG 0.007521 0.41239 4.18006
103 1UNB PN1 0.01049 0.40183 4.18006
104 1J54 TMP 0.04574 0.40233 4.30108
105 2AGC MYR 0.03064 0.41226 4.32099
106 2BCG GER 0.04024 0.41838 4.36893
107 1ODM ASV 0.00237 0.44216 4.375
108 3B9Z CO2 0.04187 0.43451 4.375
109 1A05 IPM 0.02745 0.43269 4.375
110 5J32 IPM 0.0325 0.42821 4.375
111 5CHR 4NC 0.03715 0.42529 4.37956
112 1GT4 UNA 0.02839 0.4129 4.40252
113 1DZK PRZ 0.0449 0.40571 4.4586
114 1I4D GDP 0.04843 0.41388 4.46429
115 3ET1 ET1 0.01962 0.41483 4.46735
116 3OYW TDG 0.005297 0.47195 4.47761
117 5T7I LAT NAG GAL 0.002581 0.49003 4.51613
118 1ULE GLA GAL NAG 0.003228 0.46727 4.66667
119 4ZSI GLP 0.01089 0.43393 4.67836
120 4ZSI 4R1 0.01675 0.42449 4.67836
121 3AVR OGA 0.03715 0.4242 4.6875
122 1LFO OLA 0.02096 0.41344 4.6875
123 4Y0X ADP 0.03473 0.41153 4.6875
124 3KRO PPV 0.04617 0.40508 4.74453
125 4DS8 A8S 0.04461 0.40586 4.78469
126 3RY9 1CA 0.02268 0.41473 4.8
127 1KZL CRM 0.04568 0.41177 4.80769
128 1NF8 BOG 0.04481 0.42763 4.83092
129 5GLT BGC GAL NAG GAL 0.01986 0.4246 4.92958
130 3KYQ DPV 0.04359 0.42024 5.02513
131 2Z77 HE7 0.01207 0.41354 5.03597
132 5HYR EST 0.02792 0.41645 5.03876
133 3WV6 GAL BGC 0.006195 0.43233 5.06757
134 2A19 ANP 0.0217 0.42931 5.14286
135 4NPL AKG 0.01593 0.44616 5.2
136 4GGZ BTN 0.006795 0.45211 5.21739
137 1SLT NDG GAL 0.03545 0.40766 5.22388
138 4YLZ LAT NAG GAL 0.001055 0.51423 5.22876
139 3IX9 MTX 0.04318 0.40362 5.26316
140 5UC9 MYR 0.04011 0.42477 5.30973
141 1ZGA HMK 0.03291 0.41603 5.3125
142 4LSJ LSJ 0.01222 0.41881 5.42636
143 1EPB REA 0.005373 0.44935 5.4878
144 2C1Q BTN 0.01596 0.4223 5.55556
145 4WUJ FMN 0.03348 0.40351 5.625
146 2D6M LBT 0.00559 0.43776 5.66038
147 1Y9Q MED 0.01207 0.45215 5.72917
148 3FW9 SLX 0.006917 0.43676 5.9375
149 4OKZ 3E9 0.02386 0.40265 5.9375
150 4ZU4 4TG 0.01847 0.42236 6.08108
151 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 0.04162 0.42555 6.08696
152 1SN0 T44 0.01465 0.4346 6.15385
153 3FW4 CAQ 0.02114 0.40016 6.17978
154 4NG2 OHN 0.008532 0.42915 6.19469
155 5NFB 8VT 0.004069 0.47148 6.25
156 4AZT LY2 0.003555 0.47147 6.25
157 2WA4 069 0.003857 0.46499 6.25
158 3JRS A8S 0.03529 0.40809 6.25
159 1I0B PEL 0.04011 0.4072 6.25
160 1KGI T4A 0.0209 0.40279 6.29921
161 1QY1 PRZ 0.01349 0.4168 6.32184
162 1NHZ 486 0.02429 0.40752 6.42857
163 5G5W R8C 0.0154 0.40152 6.42857
164 3KDJ A8S 0.03085 0.40525 6.43564
165 4HN1 TYD 0.03679 0.41689 6.46766
166 4U0W 16G 0.01332 0.42617 6.50407
167 2AXR ABL 0.02222 0.43745 6.56064
168 4OCT AKG 0.01063 0.446 6.75676
169 3SAO NKN 0.01147 0.44422 6.875
170 4OAR 2S0 0.008663 0.42883 6.97674
171 1M2Z DEX 0.01103 0.42385 7.00389
172 3BQD DAY 0.005935 0.43341 7.05882
173 5OCA 9QZ 0.004118 0.47931 7.14286
174 3V49 PK0 0.008595 0.41748 7.14286
175 3AMN CBI 0.006077 0.42695 7.16981
176 3AMN CBK 0.006077 0.42695 7.16981
177 2WH8 II2 0.03974 0.41868 7.1875
178 1OBD ATP 0.01049 0.44223 7.18954
179 4ZGM 32M 0.002378 0.49607 7.37705
180 5TDF ADE 0.007884 0.45362 7.5
181 5X7Q GLC GLC GLC GLC 0.0166 0.44287 7.5
182 5X7Q GLC GLC GLC GLC GLC 0.02577 0.42334 7.5
183 2O4J VD4 0.01269 0.40513 7.5
184 2IUW AKG 0.03529 0.42155 7.56302
185 4WVW SLT 0.01229 0.44022 7.63889
186 1GVE CIT 0.04653 0.41629 7.64526
187 5H9Q TD2 0.004168 0.45469 7.74194
188 5CX6 CDP 0.01252 0.45294 7.8125
189 4NYT PC 0.04661 0.40699 7.8341
190 4JH6 FCN 0.01906 0.43637 7.97101
191 4IE6 UN9 0.008251 0.4107 8.125
192 4H6B 10Y 0.004692 0.46502 8.20513
193 4H6B 10X 0.006713 0.45239 8.20513
194 1OPB RET 0.02777 0.40748 8.20895
195 1Y2F WAI 0.002931 0.48438 8.63309
196 3WG3 A2G GAL NAG FUC 0.03645 0.42077 8.98876
197 1OKE BOG 0.0285 0.42291 9.0625
198 3GNI ATP 0.02429 0.40752 9.0625
199 3HP9 CF1 0.01942 0.44355 9.375
200 1XMY ROL 0.04723 0.41449 9.375
201 5VEO AMP 0.04902 0.40079 9.375
202 4QCK ASD 0.03373 0.41219 9.6875
203 3T2W BTN 0.01754 0.43429 9.83607
204 1OGX EQU 0.003113 0.46543 9.92366
205 5ODQ 9SB 0.01782 0.40345 10
206 2ZHL NAG GAL GAL NAG 0.006788 0.45214 10.1351
207 4Q0K GA3 0.04853 0.40394 10.4938
208 4P7X AKG 0.01497 0.42367 10.9589
209 4P7X YCP 0.01497 0.42367 10.9589
210 5DG2 GAL GLC 0.007036 0.41136 11.1111
211 4YGF AZM 0.02801 0.4073 11.1111
212 4EJ1 FOL 0.03795 0.40952 11.194
213 1OGZ EQU 0.0137 0.43613 11.2
214 3N7S 3N7 0.03599 0.42702 11.4583
215 4QGE 35O 0.00009908 0.46555 12.1875
216 5JO1 6LM 0.02891 0.4039 12.4324
217 1N5S ADL 0.0008241 0.49017 12.5
218 2QJY UQ2 0.01397 0.45039 12.8342
219 2QJY SMA 0.01825 0.40064 12.8342
220 4RW3 PLM 0.005353 0.46094 13.245
221 4RW3 TDA 0.04662 0.42512 13.245
222 3T50 FMN 0.03926 0.40012 13.2812
223 1SGJ OAA 0.042 0.40612 13.7324
224 2V5E SCR 0.03202 0.43396 13.8614
225 5L3S G 0.04063 0.4229 14.094
226 2P7Q GG6 0.009728 0.45866 14.2857
227 4BJ8 BTN 0.01725 0.42386 14.2857
228 5E89 TD2 0.01557 0.4261 14.3885
229 5K53 STE 0.03232 0.40158 14.5038
230 1J3R 6PG 0.009146 0.4495 14.7368
231 3E2M E2M 0.005221 0.42704 15.1351
232 2Y69 CHD 0.04099 0.4221 16.25
233 3K3K A8S 0.02419 0.40761 17.0616
234 2GBB CIT 0.02514 0.42972 18.5897
235 4ELG 52J 0.02112 0.40508 19.2771
236 4HBM 0Y7 0.04922 0.40999 20
237 2QL9 CIT 0.0333 0.42088 21.6495
238 2IBZ SMA 0.02405 0.40003 25.9843
239 1UO4 PIH 0.009894 0.44428 29.4118
240 3HX3 RET 0.0000625 0.5406 30.3797
241 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.02128 0.42977 33.3333
242 1R5L VIV 0.00008934 0.50483 38.1679
243 1O6U PLM 0.0002747 0.51936 42.5
244 1OLM VTQ 0.00005738 0.50506 44.375
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