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Receptor
PDB id Resolution Class Description Source Keywords
1YHM 2.5 Å EC: 2.5.1.10 STRUCTURE OF THE COMPLEX OF TRYPANOSOMA CRUZI FARNESYL DISPH SYNTHASE WITH ALENDRONATE, ISOPENTENYL DIPHOSPHATE AND MG+2 TRYPANOSOMA CRUZI FARNESYL DIPHOSPHATE SYNTHASE ALENDRONATE ISOPENTENYL DIPHMEVALONATE PATWAY GERANYL TRANSFERASE DIMETHYLALLYL TRANSFPPS TRANSFERASE
Ref.: STRUCTURE AND MECHANISM OF THE FARNESYL DIPHOSPHATE FROM TRYPANOSOMA CRUZI: IMPLICATIONS FOR DRUG DESIG PROTEINS V. 62 80 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AHD A:901;
B:1901;
C:2901;
Valid;
Valid;
Valid;
none;
none;
none;
ic50 = 147 uM
245.064 C4 H9 N O7 P2 C(CC(...
IPR A:900;
B:1900;
C:2900;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
248.108 C5 H14 O7 P2 CC(C)...
MG A:401;
A:402;
A:403;
B:1401;
B:1402;
B:1403;
C:2401;
C:2402;
C:2403;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
SO4 A:370;
B:1370;
C:2370;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1YHM 2.5 Å EC: 2.5.1.10 STRUCTURE OF THE COMPLEX OF TRYPANOSOMA CRUZI FARNESYL DISPH SYNTHASE WITH ALENDRONATE, ISOPENTENYL DIPHOSPHATE AND MG+2 TRYPANOSOMA CRUZI FARNESYL DIPHOSPHATE SYNTHASE ALENDRONATE ISOPENTENYL DIPHMEVALONATE PATWAY GERANYL TRANSFERASE DIMETHYLALLYL TRANSFPPS TRANSFERASE
Ref.: STRUCTURE AND MECHANISM OF THE FARNESYL DIPHOSPHATE FROM TRYPANOSOMA CRUZI: IMPLICATIONS FOR DRUG DESIG PROTEINS V. 62 80 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1YHM ic50 = 147 uM AHD C4 H9 N O7 P2 C(CC(O)(P(....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1YHM ic50 = 147 uM AHD C4 H9 N O7 P2 C(CC(O)(P(....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1YHM ic50 = 147 uM AHD C4 H9 N O7 P2 C(CC(O)(P(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AHD; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 AHD 1 1
2 212 0.566667 0.85
Ligand no: 2; Ligand: IPR; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 IPR 1 1
2 IS3 0.666667 0.918919
3 EIP 0.631579 0.864865
4 P23 0.542857 0.885714
5 DED 0.5 0.772727
6 P25 0.475 0.842105
7 IPE 0.475 0.820513
8 P22 0.457143 0.771429
9 BHI 0.454545 0.780488
10 43W 0.45 0.805556
11 0CH 0.45 0.74359
12 0CJ 0.44186 0.842105
13 0JX 0.439024 0.828571
14 0K2 0.428571 0.805556
15 DST 0.425 0.837838
16 0O3 0.418605 0.707317
17 DP6 0.416667 0.8
18 0CM 0.414634 0.777778
19 3E9 0.413793 0.829268
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1YHM; Ligand: AHD; Similar sites found with APoc: 39
This union binding pocket(no: 1) in the query (biounit: 1yhm.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 3V1V GST 1.38122
3 4UDB CV7 1.47059
4 3GQT UFO 1.9337
5 6H8S FSZ 1.99336
6 1QV1 CZH 2.05128
7 4OKZ 3E9 2.20994
8 2NX1 PEP 2.24719
9 2NX1 RP5 2.24719
10 3KPX CZH 2.52525
11 5GUE GGS 2.71903
12 5NI5 8YB 2.77778
13 1N20 3AG 3.03867
14 5NA1 FAD 3.03867
15 2UXI G50 3.33333
16 3HRD MCN 3.93939
17 1JF0 CZH 4.10256
18 4KWD JF2 4.14013
19 1C7O PPG 4.14365
20 4L6C 0BT 4.45545
21 2CJF RP4 4.4586
22 4W4S B29 5.33333
23 5CFQ 1SY 5.34759
24 1DRY AAG 5.55556
25 1DRY AKG 5.55556
26 3KV8 FAH 5.7554
27 2ZCQ B65 5.80205
28 2Z77 HE7 6.47482
29 4RHP PEF 8.08511
30 5XJD 87L 10.9091
31 3WJO IPE 20.4748
32 2Z7I 742 21.4706
33 3KRO DST 29.1525
34 3KRO IPE 29.1525
35 3KRO PPV 29.1525
36 2O1O RIS 40.0552
37 1UBY DMA 43.6464
38 3LDW ZOL 46.4088
39 3LDW IPE 46.4088
Pocket No.: 2; Query (leader) PDB : 1YHM; Ligand: AHD; Similar sites found with APoc: 5
This union binding pocket(no: 2) in the query (biounit: 1yhm.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 4DOL PLM 2.76498
2 1GQG DCD 2.85714
3 4CQ5 TCA 3.8674
4 3B2Q ATP 4.41989
5 5C9J STE 9.96441
Pocket No.: 3; Query (leader) PDB : 1YHM; Ligand: AHD; Similar sites found with APoc: 12
This union binding pocket(no: 3) in the query (biounit: 1yhm.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 1NRL SRL 1.26582
2 3DER ALA LYS 2.02899
3 2ZMF CMP 2.1164
4 2I6U NVA 2.28013
5 4XU6 TDA 2.38095
6 2C6Q NDP 2.5641
7 3AMN CBK 3.39623
8 3AMN CBI 3.39623
9 1YKD CMP 3.59116
10 2BYC FMN 3.64964
11 3QDJ ALA ALA GLY ILE GLY ILE LEU THR VAL 5.52764
12 1ZDU P3A 17.551
Pocket No.: 4; Query (leader) PDB : 1YHM; Ligand: AHD; 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: 1yhm.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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