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Receptor
PDB id Resolution Class Description Source Keywords
4P42 2.44 Å NON-ENZYME: OTHER EXTENDED-SYNAPTOTAGMIN 2, SMP - C2A - C2B DOMAINS HOMO SAPIENS ENDOCYTOSIS SIGNAL TRANSDUCTION MEMBRANE CONTACT SITE LIPBINDING
Ref.: STRUCTURE OF A LIPID-BOUND EXTENDED SYNAPTOTAGMIN I A ROLE IN LIPID TRANSFER. NATURE V. 510 552 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EGC B:701;
A:701;
Invalid;
Invalid;
none;
none;
submit data
602.797 C32 H58 O10 CC(C)...
PEE B:702;
A:702;
Valid;
Valid;
none;
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
4P42 2.44 Å NON-ENZYME: OTHER EXTENDED-SYNAPTOTAGMIN 2, SMP - C2A - C2B DOMAINS HOMO SAPIENS ENDOCYTOSIS SIGNAL TRANSDUCTION MEMBRANE CONTACT SITE LIPBINDING
Ref.: STRUCTURE OF A LIPID-BOUND EXTENDED SYNAPTOTAGMIN I A ROLE IN LIPID TRANSFER. NATURE V. 510 552 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4P42 - PEE C41 H83 N O8 P CCCCCCCCCC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 4P42 - PEE C41 H83 N O8 P CCCCCCCCCC....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4P42 - PEE C41 H83 N O8 P CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PEE; Similar ligands found: 90
No: Ligand ECFP6 Tc MDL keys Tc
1 PEE 1 1
2 PEF 0.8 0.980769
3 PEH 0.8 0.980769
4 PTY 0.8 0.980769
5 PEV 0.8 0.980769
6 8PE 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 6PL 0.764706 0.810345
12 PC7 0.764706 0.810345
13 HGX 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 7PH 0.703125 0.773585
20 LPP 0.703125 0.773585
21 6PH 0.703125 0.773585
22 F57 0.703125 0.773585
23 3PH 0.703125 0.773585
24 LOP 0.702703 0.962264
25 6OU 0.702703 0.962264
26 L9Q 0.702703 0.962264
27 3PE 0.7 0.903846
28 PX2 0.692308 0.788462
29 7P9 0.692308 0.773585
30 PX8 0.692308 0.788462
31 CN3 0.675676 0.807692
32 PCW 0.675325 0.79661
33 ZPE 0.662338 0.962264
34 PCK 0.658228 0.770492
35 PGW 0.649351 0.796296
36 D3D 0.649351 0.796296
37 CN6 0.648649 0.807692
38 PII 0.648649 0.694915
39 PD7 0.646154 0.773585
40 DR9 0.641026 0.796296
41 PGV 0.641026 0.796296
42 GP7 0.634146 0.962264
43 PGK 0.632911 0.767857
44 P6L 0.632911 0.796296
45 PEK 0.62963 0.962264
46 44G 0.628571 0.811321
47 OZ2 0.625 0.796296
48 P50 0.625 0.888889
49 PSC 0.619048 0.79661
50 D21 0.616438 0.759259
51 M7U 0.616438 0.773585
52 PSF 0.611111 0.888889
53 PIF 0.61039 0.683333
54 DGG 0.609756 0.767857
55 CDL 0.60274 0.769231
56 PIZ 0.6 0.694915
57 44E 0.590909 0.773585
58 52N 0.5875 0.683333
59 PIO 0.5875 0.683333
60 IP9 0.5875 0.694915
61 B7N 0.578313 0.683333
62 PC1 0.571429 0.741379
63 PDK 0.571429 0.819672
64 MC3 0.571429 0.741379
65 PCF 0.571429 0.741379
66 8ND 0.557143 0.716981
67 AGA 0.538462 0.811321
68 EPH 0.532609 0.962264
69 PIE 0.517241 0.666667
70 T7X 0.516484 0.683333
71 L9R 0.511628 0.728814
72 POV 0.511628 0.728814
73 LP3 0.506494 0.844828
74 LPC 0.506494 0.844828
75 LAP 0.506494 0.844828
76 P3A 0.5 0.796296
77 CN5 0.481013 0.826923
78 NKN 0.464789 0.773585
79 NKO 0.464789 0.773585
80 42H 0.453488 0.830508
81 DLP 0.451613 0.728814
82 S12 0.425287 0.854545
83 43Y 0.421053 0.775862
84 PC5 0.419753 0.66129
85 NKP 0.4125 0.759259
86 PCJ 0.409091 0.661017
87 PGM 0.405063 0.792453
88 DB4 0.402439 0.633333
89 3PC 0.4 0.724138
90 PBU 0.4 0.633333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4P42; Ligand: PEE; Similar sites found with APoc: 151
This union binding pocket(no: 1) in the query (biounit: 4p42.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 1WW5 SGA BGC None
2 3M3E GAL A2G NPO None
3 1UO5 PIH None
4 4WG0 CHD None
5 5U97 PIT 1.47679
6 3ZXE PGZ 1.50376
7 3WG3 A2G GAL NAG FUC 1.68539
8 3PQB VGP 1.68776
9 3WXL ADP 1.68776
10 4C01 QY9 1.77305
11 6B9R 2HE 1.77778
12 4MRP GSH 1.89873
13 1SDW IYT 1.91083
14 2YJD YJD 2.08333
15 4J24 EST 2.08333
16 1M13 HYF 2.21519
17 2WA4 069 2.29226
18 5WGQ EST 2.29885
19 5DXG EST 2.29885
20 5DX3 EST 2.29885
21 2QZO KN1 2.32558
22 4MGA 27L 2.35294
23 4MG9 27K 2.35294
24 4MG7 27H 2.35294
25 3WV6 GAL BGC 2.36486
26 4UMJ BFQ 2.36486
27 4TV1 36M 2.39044
28 3E3U NVC 2.53807
29 6FOF LAT 2.55102
30 2BHW NEX 2.58621
31 6BMS PLM 2.6393
32 3ROE THM 2.64151
33 2YVE MBT 2.7027
34 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.72109
35 5F5N 5VD 2.76817
36 3SCH TB6 3.0303
37 1LRH NLA 3.06748
38 4IA6 EIC 3.16456
39 5GLT BGC GAL NAG GAL 3.16901
40 3P9T TCL 3.19635
41 6C0B PAM 3.20513
42 2IYG FMN 3.22581
43 1YRX FMN 3.30579
44 1R6N 434 3.31754
45 3E70 GDP 3.35366
46 3ZW2 NAG GAL FUC 3.44828
47 2AX9 BHM 3.51562
48 3X01 AMP 3.56234
49 6D61 4AA 3.58974
50 4V2O CLQ 3.65854
51 5HV0 AKG 3.68664
52 1IS3 LAT 3.7037
53 2DIO EOD 3.7234
54 2GC0 PAN 3.7234
55 4WGF HX2 3.90244
56 5NFB 8VT 3.97727
57 5UGW GSH 4
58 3B99 U51 4.00844
59 4HSJ 6PC 4.02299
60 3ZGJ RMN 4.04313
61 1MJJ HAL 4.10959
62 1MH5 HAL 4.10959
63 5GUE GGS 4.22961
64 5AZC PGT 4.33333
65 2D6M LBT 4.40252
66 4OIT MAN 4.42478
67 3BJC WAN 4.43038
68 2QL9 CIT 4.62428
69 1MEX RAC 4.69484
70 2DDQ HRB 5.04587
71 3NV3 GAL NAG MAN 5.07246
72 2YKL NLD 5.09259
73 4H6B 10X 5.12821
74 4H6B 10Y 5.12821
75 4OPC PGT 5.29801
76 4OPC FDA 5.29801
77 2OZ5 7XY 5.48523
78 1MID LAP 5.49451
79 2C1P FNZ 5.52995
80 1DTL BEP 5.59006
81 1NF8 BOG 5.7971
82 4O4Z N2O 5.84416
83 1RL4 BRR 5.85106
84 4D52 GIV 6.03175
85 4D52 GXL 6.03175
86 4D4U FUC GAL 6.03175
87 4D4U FUC GAL NAG 6.03175
88 1LN1 DLP 6.07477
89 1NU4 MLA 6.18557
90 4H69 10Y 6.18557
91 2JIG PD2 6.25
92 4QDF 30Q 6.34518
93 5OCA 9QZ 6.34921
94 4ZGM 32M 6.55738
95 4OGQ 1O2 6.70391
96 4OGQ 7PH 6.70391
97 5LX9 OLB 6.84039
98 1OFZ FUL 7.05128
99 1OFZ FUC 7.05128
100 4F7E 0SH 7.14286
101 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 7.14286
102 5JSP DQY 7.46269
103 1XZ3 ICF 7.47126
104 2P7Q GG6 7.5188
105 5LWY OLB 7.56302
106 4XCP PLM 7.64706
107 4DOO DAO 7.80488
108 2HFN FMN 7.84314
109 4F4S EFO 7.89474
110 3G08 FEE 8.08081
111 5WL1 D3D 8.08081
112 5WL1 CUY 8.08081
113 5U98 1KX 8.08081
114 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 8.08081
115 1T0S BML 8.13953
116 3TL1 JRO 8.1761
117 3RUG DB6 8.29876
118 3N7S 3N7 8.33333
119 2O5L MNR 8.49673
120 4IMO PWZ 8.52273
121 2Z77 HE7 8.63309
122 3BOF HCS 8.64979
123 6BJ3 ILE PRO LEU THR GLU GLU ALA GLU LEU 8.82353
124 1X0P FAD 9.09091
125 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 9.13043
126 3KP6 SAL 9.27152
127 1ULE GLA GAL NAG 9.33333
128 2CIX CEJ 9.36455
129 1L0I PSR 10.2564
130 3ZO7 K6H 10.6383
131 6AYI C3G 11.0553
132 6CB2 OLC 11.2628
133 4RLT FSE 12.0253
134 3RMK BML 12.0482
135 1C1L GAL BGC 12.4088
136 3SCM LGN 12.6531
137 5BVS EIC 12.8788
138 5TFZ 7BC 14.6667
139 4HBM 0Y7 15
140 3A76 SPD 15.3409
141 1KJ1 MAN 15.5963
142 4QXB OGA 16.1765
143 5F2T PLM 16.8831
144 5Z84 CHD 18.8235
145 5ZCO CHD 18.8235
146 2BCG GER 19.9029
147 2Y69 CHD 20
148 1RV1 IMZ 21.1765
149 1WUB OTP 27.5281
150 5C1M OLC 30.4
151 3BEJ MUF 32
Pocket No.: 2; Query (leader) PDB : 4P42; Ligand: PEE; Similar sites found with APoc: 34
This union binding pocket(no: 2) in the query (biounit: 4p42.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 1ZEI CRS None
2 5W1E PHB 0.843882
3 3HSS MLA 1.02389
4 5UXM TRP 1.766
5 2IPI AKY 1.89873
6 5WGD EST 2.29885
7 5DXE EST 2.29885
8 5HYR EST 2.32558
9 6MVU K4V 2.74262
10 3QP4 HL0 2.74725
11 5FWJ MMK 2.76008
12 1ZZ7 S0H 3.0303
13 5IM3 DTP 3.16456
14 5I0U DCY 4
15 2VFT SOR 4.02844
16 5A61 3PO 4.13793
17 4CJN QNZ 4.21941
18 3RGA LSB 4.24028
19 3GM5 CIT 4.40252
20 5LY2 OGA 4.72441
21 5NG7 SER 5.35117
22 4JGP PYR 5.52995
23 3AI3 SOE 6.08365
24 5XJ7 87O 7.46269
25 4UWH JXM 8.86076
26 2E56 MYR 9.02778
27 4V1F BQ1 9.30233
28 1NWW HPN 10.0671
29 3SAO NKN 11.25
30 3QVV 3QV 11.8644
31 2VQ5 HBA 11.9403
32 2WDQ CBE 12.605
33 2AG4 LP3 15.2439
34 1OI6 TMP 20.4878
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