Receptor
PDB id Resolution Class Description Source Keywords
1Q54 1.93 Å EC: 5.3.3.2 STRUCTURE AND MECHANISM OF ACTION OF ISOPENTENYLPYROPHOSPHAT DIMETHYLALLYLPYROPHOSPHATE ISOMERASE: COMPLEX WITH THE BROMO F IPP ESCHERICHIA COLI COMPLEX ISOMERASE
Ref.: STRUCTURE AND MECHANISM OF ACTION OF ISOPENTENYLPYROPHOSPHATE-DIMETHYLALLYLPYROPHOSPHATE ISOMERASE. J.AM.CHEM.SOC. V. 125 3198 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BHI A:301;
B:302;
Valid;
Valid;
none;
none;
Ki = 1.4 uM
343.003 C5 H13 Br O8 P2 C[C@@...
MG A:401;
B:401;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
MN A:201;
B:201;
Part of Protein;
Part of Protein;
none;
none;
submit data
54.938 Mn [Mn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1NFS 1.96 Å EC: 5.3.3.2 STRUCTURE AND MECHANISM OF ACTION OF ISOPENTENYLPYROPHOSPHAT DIMETHYLALLYLPYROPHOSPHATE ISOMERASE: COMPLEX WITH NIPP ESCHERICHIA COLI COMPLEX ISOMERASE
Ref.: CATALYTIC MECHANISM OF ESCHERICHIA COLI ISOPENTENYL DIPHOSPHATE ISOMERASE INVOLVES CYS-67, GLU-116, AND AS SUGGESTED BY CRYSTAL STRUCTURES OF COMPLEXES WIT TRANSITION STATE ANALOGUES AND IRREVERSIBLE INHIBIT J.BIOL.CHEM. V. 278 11903
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2VNP Ki = 0.12 nM DED C4 H13 N O7 P2 CN(C)CCO[P....
2 1NFS Kd < 0.12 nM DED C4 H13 N O7 P2 CN(C)CCO[P....
3 1Q54 Ki = 1.4 uM BHI C5 H13 Br O8 P2 C[C@@](CCO....
4 1PPW ic50 ~ 50 uM EIP C5 H14 O8 P2 C[C@@H](CC....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2VNP Ki = 0.12 nM DED C4 H13 N O7 P2 CN(C)CCO[P....
2 1NFS Kd < 0.12 nM DED C4 H13 N O7 P2 CN(C)CCO[P....
3 1Q54 Ki = 1.4 uM BHI C5 H13 Br O8 P2 C[C@@](CCO....
4 1PPW ic50 ~ 50 uM EIP C5 H14 O8 P2 C[C@@H](CC....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2VNP Ki = 0.12 nM DED C4 H13 N O7 P2 CN(C)CCO[P....
2 1NFS Kd < 0.12 nM DED C4 H13 N O7 P2 CN(C)CCO[P....
3 1Q54 Ki = 1.4 uM BHI C5 H13 Br O8 P2 C[C@@](CCO....
4 1PPW ic50 ~ 50 uM EIP C5 H14 O8 P2 C[C@@H](CC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BHI; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 BHI 1 1
2 DP6 0.644444 0.878049
3 FM0 0.470588 0.833333
4 P23 0.463415 0.775
5 IPR 0.454545 0.780488
6 DED 0.431818 0.66
7 PMV 0.425532 0.878049
8 0CH 0.422222 0.780488
9 P25 0.413043 0.785714
10 IPE 0.413043 0.767442
Similar Ligands (3D)
Ligand no: 1; Ligand: BHI; Similar ligands found: 19
No: Ligand Similarity coefficient
1 EIP 0.9490
2 DMA 0.9061
3 PTB 0.8976
4 IS3 0.8887
5 DST 0.8849
6 H6P 0.8778
7 2JA 0.8766
8 VGS 0.8760
9 ISY 0.8759
10 6FR 0.8718
11 3CX 0.8666
12 BP2 0.8662
13 VFJ 0.8655
14 VFM 0.8641
15 0F3 0.8613
16 QBP 0.8611
17 A5P 0.8550
18 58X 0.8542
19 NFZ 0.8538
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1NFS; Ligand: DED; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1nfs.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1NFS; Ligand: DED; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1nfs.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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