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Receptor
PDB id Resolution Class Description Source Keywords
2ICK 1.93 Å EC: 5.3.3.2 HUMAN ISOPENTENYL DIPHOPHATE ISOMERASE COMPLEXED WITH SUBSTR HOMO SAPIENS HUMAN ISOPENTENYL DIPHOPHATE ISOMERASE COMPLEX SUBSTRATE
Ref.: THE CRYSTAL STRUCTURE OF HUMAN ISOPENTENYL DIPHOSPH 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 SUBSTR HOMO SAPIENS HUMAN ISOPENTENYL DIPHOPHATE ISOMERASE COMPLEX SUBSTRATE
Ref.: THE CRYSTAL STRUCTURE OF HUMAN ISOPENTENYL DIPHOSPH 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 OTP 0.5625 0.825
9 VTP 0.5625 0.825
10 FPP 0.5625 0.846154
11 GRG 0.5625 0.846154
12 ZTP 0.5625 0.825
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 with APoc: 67
This union binding pocket(no: 1) in the query (biounit: 2ick.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 6B79 ORA None
2 3AJ4 SEP None
3 5A5W GUO 1.28755
4 3BU1 HSM 2.02703
5 4FJU NAI 2.14592
6 2RKV ZBA 2.57511
7 5L2R MLA 2.57511
8 5F3I 5UJ 2.57511
9 4Z87 GDP 2.57511
10 1Z2I NAD 2.57511
11 6CZI 38E 2.67857
12 5GP0 GPP 2.68456
13 2YVO AMP 3.2967
14 5U98 1KX 3.43348
15 1GPM AMP 3.43348
16 1REQ DCA 3.43348
17 5JKG 6LF 3.86266
18 1G5N UAP SGN IDS SGN 3.86266
19 3NZ1 3NY 3.86266
20 5DEQ ARA 3.94737
21 2VL1 GLY GLY 4.29185
22 4RUS NDG 4.29185
23 5FUI APY 4.54545
24 6EHH 2GE 4.54545
25 5HZX 2GE 4.54545
26 6FA4 D1W 4.62428
27 5YU3 PRO 5.15021
28 5YU3 NAD 5.15021
29 4AML GYU 5.26316
30 5NIU 8YZ 5.46875
31 3TAY MN0 5.5794
32 2WSA 646 5.5794
33 2WSA MYA 5.5794
34 3A16 PXO 5.5794
35 5BVE 4VG 5.5794
36 5N2F 8HW 5.64516
37 1GQ2 OXL 6.00858
38 4FXQ G9L 6.00858
39 1TT8 PHB 6.09756
40 2O3Z AI7 6.43777
41 3GZ8 APR 6.79012
42 3A7R LAQ 6.86695
43 5N2D 8J8 6.94444
44 2YC5 6BC 7.01754
45 1Y7P RIP 7.62332
46 5F6U 5VK 7.64331
47 2J5B TYE 7.72532
48 6HL8 GUA 7.72532
49 1LSH PLD 8.15451
50 2I8T GDD 8.38323
51 4WO4 JLS 9.87124
52 2BVE PH5 10.084
53 3PUN FUC GAL NDG FUC 10.7296
54 4X7R 3YW 10.7296
55 5ANU 58T 10.7595
56 1SU2 ATP 11.588
57 4FK7 P34 12.2271
58 4RF7 ARG 13.3047
59 4J7H TRH 14.1631
60 4J7H TLO 14.1631
61 4R3U 3HC 14.1631
62 4R3U 3KK 14.1631
63 3O61 GDD 14.6597
64 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 15.7895
65 3IWD M2T 16.1765
66 43CA NPO 16.2393
67 3LQV ADE 17.9487
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