Receptor
PDB id Resolution Class Description Source Keywords
2ICK 1.93 Å EC: 5.3.3.2 HUMAN ISOPENTENYL DIPHOPHATE ISOMERASE COMPLEXED WITH SUBSTRATE ANALOG HOMO SAPIENS CRYSTAL STRUCTURE HUMAN ISOPENTENYL DIPHOPHATE ISOMERASE COMPLEX SUBSTRATE
Ref.: THE CRYSTAL STRUCTURE OF HUMAN ISOPENTENYL DIPHOSPHATE ISOMERASE AT 1.7 A RESOLUTION REVEALS ITS CATALYTIC MECHANISM IN ISOPRENOID BIOSYNTHESIS J.MOL.BIOL. V. 366 1447 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DMA A:301;
Valid;
none;
submit data
246.092 C5 H12 O7 P2 CC(=C...
MN A:229;
Part of Protein;
none;
submit data
54.938 Mn [Mn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2ICK 1.93 Å EC: 5.3.3.2 HUMAN ISOPENTENYL DIPHOPHATE ISOMERASE COMPLEXED WITH SUBSTRATE ANALOG HOMO SAPIENS CRYSTAL STRUCTURE HUMAN ISOPENTENYL DIPHOPHATE ISOMERASE COMPLEX SUBSTRATE
Ref.: THE CRYSTAL STRUCTURE OF HUMAN ISOPENTENYL DIPHOSPHATE ISOMERASE AT 1.7 A RESOLUTION REVEALS ITS CATALYTIC MECHANISM IN ISOPRENOID BIOSYNTHESIS J.MOL.BIOL. V. 366 1447 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2ICK - DMA C5 H12 O7 P2 CC(=CCO[P@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2ICK - DMA C5 H12 O7 P2 CC(=CCO[P@....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2ICK - DMA C5 H12 O7 P2 CC(=CCO[P@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DMA; Similar ligands found: 21
No: Ligand ECFP6 Tc MDL keys Tc
1 DMA 1 1
2 H6P 0.684211 0.815789
3 10E 0.666667 0.72093
4 10D 0.625 0.815789
5 10G 0.625 0.794872
6 GPP 0.613636 0.868421
7 4LR 0.588235 0.909091
8 FPP 0.5625 0.846154
9 OTP 0.5625 0.825
10 ZTP 0.5625 0.825
11 VTP 0.5625 0.825
12 GRG 0.5625 0.846154
13 FFF 0.5 0.785714
14 0CN 0.463415 0.771429
15 FDF 0.454545 0.761905
16 P23 0.447368 0.710526
17 P22 0.444444 0.794118
18 0CJ 0.431818 0.682927
19 0FV 0.431373 0.804878
20 LA6 0.431373 0.804878
21 IPE 0.428571 0.794872
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2ICK; Ligand: DMA; Similar sites found: 26
This union binding pocket(no: 1) in the query (biounit: 2ick.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5A5W GUO 0.03424 0.40565 1.28755
2 3BU1 HSM 0.01284 0.40303 2.02703
3 5F3I 5UJ 0.04526 0.40866 2.57511
4 5EWK P34 0.006578 0.42439 3
5 2WZ5 MET 0.004506 0.41312 3.26797
6 5U98 1KX 0.02319 0.42684 3.43348
7 1REQ DCA 0.04848 0.40038 3.43348
8 5JKG 6LF 0.03359 0.40326 3.86266
9 5DEQ ARA 0.004685 0.40293 3.94737
10 4DSU BZI 0.01184 0.41205 4.2328
11 5FUI APY 0.00395 0.4429 4.54545
12 5HZX 2GE 0.00583 0.41463 4.54545
13 4Q0L V14 0.01987 0.40307 4.72103
14 3A16 PXO 0.01005 0.41911 5.5794
15 5J8O 6GZ 0.006935 0.41126 5.64516
16 4FXQ G9L 0.01883 0.40047 6.00858
17 2O3Z AI7 0.02876 0.40467 6.43777
18 3GZ8 APR 0.004509 0.42783 6.79012
19 1RYA GDP 0.005373 0.43074 6.875
20 2J5B TYE 0.01207 0.41168 7.72532
21 2BVE PH5 0.04379 0.40166 10.084
22 4N1T 2GD 0.001022 0.47473 10.6918
23 3PUN FUC GAL NDG FUC 0.01339 0.41268 10.7296
24 4FK7 P34 0.00432 0.4244 12.2271
25 3IWD M2T 0.007047 0.42018 16.1765
26 3LQV ADE 0.01151 0.40604 17.9487
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