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 1256 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 1068 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 922 families.
1 4P42 - PEE C41 H83 N O8 P CCCCCCCCCC....
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 : 4P42; Ligand: PEE; Similar sites found: 60
This union binding pocket(no: 1) in the query (biounit: 4p42.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.02822 0.41179 None
2 3WG3 A2G GAL NAG FUC 0.02001 0.41466 1.68539
3 3PQB VGP 0.004182 0.4118 1.68776
4 4C01 QY9 0.0202 0.41036 1.77305
5 4MRP GSH 0.01091 0.44083 1.89873
6 1SDW IYT 0.01939 0.40217 1.91083
7 4J24 EST 0.01721 0.40469 2.08333
8 1M13 HYF 0.007612 0.40045 2.21519
9 2WA4 069 0.003054 0.44106 2.29226
10 4MG9 27K 0.02872 0.40524 2.35294
11 4MGA 27L 0.02672 0.40344 2.35294
12 4MG7 27H 0.01205 0.40147 2.35294
13 3E3U NVC 0.01463 0.40444 2.53807
14 2BHW NEX 0.01302 0.44645 2.58621
15 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.004441 0.47089 2.72109
16 3SCH TB6 0.005918 0.44515 3.0303
17 1LRH NLA 0.02076 0.40446 3.06748
18 4IA6 EIC 0.0236 0.41173 3.16456
19 2IYG FMN 0.008015 0.4208 3.22581
20 4V2O CLQ 0.008914 0.42715 3.65854
21 2DIO EOD 0.007669 0.41773 3.7234
22 2GC0 PAN 0.01044 0.4043 3.7234
23 3ZGJ RMN 0.02873 0.40118 4.04313
24 2D6M LBT 0.001113 0.46263 4.40252
25 3BJC WAN 0.02224 0.41109 4.43038
26 2QL9 CIT 0.02042 0.40868 4.62428
27 1MEX RAC 0.01833 0.40715 4.69484
28 2DDQ HRB 0.006612 0.42916 5.04587
29 2YKL NLD 0.004167 0.43454 5.09259
30 4H6B 10X 0.002395 0.45614 5.12821
31 4H6B 10Y 0.003818 0.44097 5.12821
32 4OPC FDA 0.009104 0.43757 5.29801
33 2C1P FNZ 0.01254 0.41536 5.52995
34 1NF8 BOG 0.02008 0.41842 5.7971
35 1RL4 BRR 0.01351 0.42244 5.85106
36 4D4U FUC GAL 0.0101 0.4295 6.03175
37 2JIG PD2 0.004935 0.4402 6.25
38 4QDF 30Q 0.01151 0.40579 6.34518
39 5OCA 9QZ 0.0007625 0.49685 6.34921
40 1OFZ FUC 0.02592 0.41003 7.05128
41 4XCP PLM 0.02335 0.41269 7.64706
42 4DOO DAO 0.01786 0.40033 7.80488
43 1LEK GLU GLN TYR LYS PHE TYR SER VAL 0.0185 0.40936 8.08081
44 5U98 1KX 0.01749 0.40661 8.08081
45 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 0.008023 0.40306 8.08081
46 5L2J 70E 0.02265 0.40595 8.16327
47 3TL1 JRO 0.01362 0.42225 8.1761
48 3N7S 3N7 0.02581 0.41711 8.33333
49 4IMO PWZ 0.01409 0.42511 8.52273
50 2Z77 HE7 0.008074 0.40274 8.63309
51 3BOF HCS 0.03424 0.40352 8.64979
52 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 0.04029 0.4015 9.13043
53 3KP6 SAL 0.03644 0.4108 9.27152
54 1ULE GLA GAL NAG 0.01614 0.4154 9.33333
55 2CIX CEJ 0.00734 0.42648 9.36455
56 4XBT 3ZQ 0.008119 0.40925 9.67742
57 1L0I PSR 0.02713 0.40026 10.2564
58 1C1L GAL BGC 0.01137 0.42085 12.4088
59 4HBM 0Y7 0.01069 0.40384 15
60 2BCG GER 0.02988 0.40031 19.9029
Pocket No.: 2; Query (leader) PDB : 4P42; Ligand: PEE; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4p42.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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