Receptor
PDB id Resolution Class Description Source Keywords
2AMT 2.3 Å EC: 4.6.1.12 STRUCTURE OF 2C-METHYL-D-ERYTHRITOL 2,4-CLYCODIPHOSPHATE SYNTHASE COMPLEXED WITH A CDP DERIVED FLUORESCENT INHIBITOR ESCHERICHIA COLI ISOPRENOID LYASE ISOPRENE BIOSYNTHESIS
Ref.: FLUORESCENT INHIBITORS FOR ISPF, AN ENZYME IN THE NON-MEVALONATE PATHWAY FOR ISOPRENOID BIOSYNTHESIS AND A POTENTIAL TARGET FOR ANTIMALARIAL THERAPY. ANGEW.CHEM.INT.ED.ENGL. V. 45 1069 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1AA A:1901;
C:2901;
C:3901;
D:6901;
E:4901;
E:5901;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
Kd = 36 uM
566.35 C18 H24 N4 O13 P2 c1ccc...
GPP A:7903;
D:8903;
Valid;
Valid;
none;
none;
submit data
314.209 C10 H20 O7 P2 CC(=C...
ZN A:1900;
B:2900;
C:3900;
D:4900;
E:5900;
F:6900;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2AMT 2.3 Å EC: 4.6.1.12 STRUCTURE OF 2C-METHYL-D-ERYTHRITOL 2,4-CLYCODIPHOSPHATE SYNTHASE COMPLEXED WITH A CDP DERIVED FLUORESCENT INHIBITOR ESCHERICHIA COLI ISOPRENOID LYASE ISOPRENE BIOSYNTHESIS
Ref.: FLUORESCENT INHIBITORS FOR ISPF, AN ENZYME IN THE NON-MEVALONATE PATHWAY FOR ISOPRENOID BIOSYNTHESIS AND A POTENTIAL TARGET FOR ANTIMALARIAL THERAPY. ANGEW.CHEM.INT.ED.ENGL. V. 45 1069 2006
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3ERN Kd ~ 40 mM CAR C9 H14 N3 O8 P C1=CN(C(=O....
2 2GZL ic50 = 3 mM 2AA C23 H31 N5 O13 P2 S CN(C)c1ccc....
3 3ELC Kd = 2.02 mM F01 C9 H12 F N3 O5 C1=C(C(=NC....
4 1JY8 - CDI C5 H12 O9 P2 C[C@@]1([C....
5 1GX1 - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
6 1U3L - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
7 1H47 - GPP C10 H20 O7 P2 CC(=CCC/C(....
8 1H48 - CDI C5 H12 O9 P2 C[C@@]1([C....
9 2AMT Kd = 36 uM 1AA C18 H24 N4 O13 P2 c1ccc(c(c1....
70% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1T0A - FPP C15 H28 O7 P2 CC(=CCC/C(....
2 4C8G - C5P C9 H14 N3 O8 P C1=CN(C(=O....
3 4C8E - C5P C9 H14 N3 O8 P C1=CN(C(=O....
4 3ERN Kd ~ 40 mM CAR C9 H14 N3 O8 P C1=CN(C(=O....
5 2GZL ic50 = 3 mM 2AA C23 H31 N5 O13 P2 S CN(C)c1ccc....
6 3ELC Kd = 2.02 mM F01 C9 H12 F N3 O5 C1=C(C(=NC....
7 1JY8 - CDI C5 H12 O9 P2 C[C@@]1([C....
8 1GX1 - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
9 1U3L - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
10 1H47 - GPP C10 H20 O7 P2 CC(=CCC/C(....
11 1H48 - CDI C5 H12 O9 P2 C[C@@]1([C....
12 2AMT Kd = 36 uM 1AA C18 H24 N4 O13 P2 c1ccc(c(c1....
13 3IKE - CYT C4 H5 N3 O C1=C(NC(=O....
14 3IEQ - C C9 H14 N3 O8 P C1=CN(C(=O....
15 3IKF - 717 C6 H6 N2 O S c1csc2n1cc....
16 3JVH - HHV C10 H11 N5 O c1cc(cnc1)....
17 3P10 - CTN C9 H13 N3 O5 C1=CN(C(=O....
18 3MBM - CYT C4 H5 N3 O C1=C(NC(=O....
19 3P0Z - CTN C9 H13 N3 O5 C1=CN(C(=O....
20 3K14 - 535 C9 H10 N2 O2 S CCOC(=O)c1....
50% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1T0A - FPP C15 H28 O7 P2 CC(=CCC/C(....
2 4C8I - CIT C6 H8 O7 C(C(=O)O)C....
3 4C8G - C5P C9 H14 N3 O8 P C1=CN(C(=O....
4 4C8E - C5P C9 H14 N3 O8 P C1=CN(C(=O....
5 3ERN Kd ~ 40 mM CAR C9 H14 N3 O8 P C1=CN(C(=O....
6 2GZL ic50 = 3 mM 2AA C23 H31 N5 O13 P2 S CN(C)c1ccc....
7 3ELC Kd = 2.02 mM F01 C9 H12 F N3 O5 C1=C(C(=NC....
8 1JY8 - CDI C5 H12 O9 P2 C[C@@]1([C....
9 1GX1 - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
10 1U3L - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
11 1H47 - GPP C10 H20 O7 P2 CC(=CCC/C(....
12 1H48 - CDI C5 H12 O9 P2 C[C@@]1([C....
13 2AMT Kd = 36 uM 1AA C18 H24 N4 O13 P2 c1ccc(c(c1....
14 3IEW - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
15 3QHD - CTN C9 H13 N3 O5 C1=CN(C(=O....
16 3K2X - I5A C9 H12 I N3 O4 C1=CN(C(=O....
17 3F0G - C5P C9 H14 N3 O8 P C1=CN(C(=O....
18 3IKE - CYT C4 H5 N3 O C1=C(NC(=O....
19 3IEQ - C C9 H14 N3 O8 P C1=CN(C(=O....
20 3IKF - 717 C6 H6 N2 O S c1csc2n1cc....
21 3JVH - HHV C10 H11 N5 O c1cc(cnc1)....
22 3P10 - CTN C9 H13 N3 O5 C1=CN(C(=O....
23 3MBM - CYT C4 H5 N3 O C1=C(NC(=O....
24 3P0Z - CTN C9 H13 N3 O5 C1=CN(C(=O....
25 3K14 - 535 C9 H10 N2 O2 S CCOC(=O)c1....
26 1IV4 - C5P C9 H14 N3 O8 P C1=CN(C(=O....
27 2PMP - C5P C9 H14 N3 O8 P C1=CN(C(=O....
28 2UZH - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1AA; Similar ligands found: 31
No: Ligand ECFP6 Tc MDL keys Tc
1 1AA 1 1
2 CDP 0.619565 0.906667
3 CTP 0.617021 0.906667
4 HF4 0.617021 0.906667
5 7XL 0.591837 0.907895
6 C2G 0.59 0.894737
7 C5G 0.571429 0.933333
8 CDM 0.561905 0.839506
9 C 0.554348 0.893333
10 C5P 0.554348 0.893333
11 CAR 0.554348 0.893333
12 CDC 0.552381 0.8
13 CXY 0.551402 0.933333
14 2AA 0.545455 0.727273
15 MCN 0.484127 0.857143
16 C C C C 0.468468 0.881579
17 C C 0.46789 0.893333
18 91P 0.456693 0.86747
19 PMT 0.456 0.821429
20 AR3 0.445652 0.8
21 CTN 0.445652 0.8
22 FN5 0.445312 0.864198
23 PCD 0.444444 0.818182
24 I5A 0.44086 0.763158
25 GPC 0.425373 0.835294
26 CSF 0.421053 0.864198
27 UDH 0.415929 0.814815
28 UPP 0.415929 0.88
29 CSV 0.413223 0.871795
30 CSQ 0.413223 0.871795
31 C3P 0.405941 0.855263
Ligand no: 2; Ligand: GPP; Similar ligands found: 35
No: Ligand ECFP6 Tc MDL keys Tc
1 GPP 1 1
2 OTP 0.911111 0.95
3 FPP 0.911111 0.974359
4 VTP 0.911111 0.95
5 ZTP 0.911111 0.95
6 GRG 0.911111 0.974359
7 FFF 0.672727 0.904762
8 DSL 0.659574 0.875
9 0K3 0.659574 0.875
10 FJP 0.659574 0.897436
11 FDF 0.654545 0.880952
12 10E 0.617021 0.717391
13 10D 0.617021 0.804878
14 DMA 0.613636 0.868421
15 H6P 0.595745 0.804878
16 10G 0.583333 0.785714
17 A4S 0.545455 0.711538
18 FPF 0.533333 0.904762
19 2CF 0.533333 0.904762
20 FGG 0.52459 0.904762
21 GST 0.518519 0.878049
22 3E9 0.516129 0.926829
23 MGM 0.5 0.745098
24 FPS 0.482759 0.857143
25 GGS 0.482759 0.857143
26 FPQ 0.47619 0.804348
27 LA6 0.473684 0.926829
28 0FV 0.473684 0.926829
29 749 0.461538 0.871795
30 1NH 0.444444 0.787234
31 FII 0.444444 0.649123
32 SZH 0.432432 0.637931
33 PS7 0.426667 0.883721
34 9GB 0.42 0.846154
35 FHP 0.403509 0.738095
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2AMT; Ligand: 1AA; 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: 2amt.bio1) has 50 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2AMT; Ligand: 1AA; 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: 2amt.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2AMT; Ligand: GPP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2amt.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2AMT; Ligand: 1AA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2amt.bio1) has 56 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2AMT; Ligand: 1AA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2amt.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2AMT; Ligand: 1AA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2amt.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2AMT; Ligand: GPP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 2amt.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2AMT; Ligand: 1AA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 2amt.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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