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Receptor
PDB id Resolution Class Description Source Keywords
4JZB 1.9 Å EC: 2.5.1.10 CRYSTAL STRUCTURE OF LESHMANIASIS MAJOR FARNESYL DIPHOSPHATE IN COMPLEX WITH 1-(2-HYDROXY-2,2-DIPHOSPHONOETHYL)-3- P HENYLPYRIDINIUM, IPP AND CA2+ LEISHMANIA MAJOR GERANYL TRANSFERASE FPPS FARNESYL PYROPHOSPHATE SYNTHASE DIPHOSPHATE SYNTHASE CYTOSOLIC TRANSFERASE-TRANSFERASE INCOMPLEX
Ref.: STRUCTURAL AND THERMODYNAMIC BASIS OF THE INHIBITIO LEISHMANIA MAJOR FARNESYL DIPHOSPHATE SYNTHASE BY NITROGEN-CONTAINING BISPHOSPHONATES. ACTA CRYSTALLOGR.,SECT.D V. 70 802 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
P2H B:402;
A:405;
Valid;
Valid;
none;
none;
Kd = 342.5 nM
360.216 C13 H16 N O7 P2 c1ccc...
CA B:403;
B:404;
A:402;
A:403;
A:401;
B:405;
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
40.078 Ca [Ca+2...
NA B:406;
A:406;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
IPE A:404;
B:401;
Valid;
Valid;
none;
none;
submit data
246.092 C5 H12 O7 P2 CC(=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4JZB 1.9 Å EC: 2.5.1.10 CRYSTAL STRUCTURE OF LESHMANIASIS MAJOR FARNESYL DIPHOSPHATE IN COMPLEX WITH 1-(2-HYDROXY-2,2-DIPHOSPHONOETHYL)-3- P HENYLPYRIDINIUM, IPP AND CA2+ LEISHMANIA MAJOR GERANYL TRANSFERASE FPPS FARNESYL PYROPHOSPHATE SYNTHASE DIPHOSPHATE SYNTHASE CYTOSOLIC TRANSFERASE-TRANSFERASE INCOMPLEX
Ref.: STRUCTURAL AND THERMODYNAMIC BASIS OF THE INHIBITIO LEISHMANIA MAJOR FARNESYL DIPHOSPHATE SYNTHASE BY NITROGEN-CONTAINING BISPHOSPHONATES. ACTA CRYSTALLOGR.,SECT.D V. 70 802 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4JZB Kd = 342.5 nM P2H C13 H16 N O7 P2 c1ccc(cc1)....
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 4JZB Kd = 342.5 nM P2H C13 H16 N O7 P2 c1ccc(cc1)....
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 4JZB Kd = 342.5 nM P2H C13 H16 N O7 P2 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: P2H; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 P2H 1 1
2 364 0.763636 1
3 NI9 0.518519 0.867925
Ligand no: 2; Ligand: IPE; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 IPE 1 1
2 IP8 0.617647 0.918919
3 0O3 0.589744 0.871795
4 0CJ 0.536585 0.780488
5 P23 0.527778 0.815789
6 ISY 0.487805 0.85
7 DED 0.487179 0.653061
8 IPR 0.475 0.820513
9 P25 0.463415 0.825
10 P22 0.444444 0.710526
11 43W 0.439024 0.789474
12 0CH 0.439024 0.731707
13 EIP 0.431818 0.846154
14 0JX 0.428571 0.810811
15 DMA 0.428571 0.794872
16 0K2 0.418605 0.74359
17 BHI 0.413043 0.767442
18 DP6 0.408163 0.785714
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4JZB; Ligand: IPE; Similar sites found with APoc: 14
This union binding pocket(no: 1) in the query (biounit: 4jzb.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4IKZ AFS 3.31492
2 1K7L 544 3.47222
3 2AEL SAZ 3.59116
4 6HOY TSN 8.27815
5 6HOY AR6 8.27815
6 2Z7I 742 12.0588
7 1EM6 CP4 17.1271
8 3WJO IPE 23.1454
9 2J1P GRG 30.3754
10 2O1O RIS 37.0166
11 3KRO IPE 37.9661
12 3KRO DST 37.9661
13 3KRO PPV 37.9661
14 6B04 C6J 45.1613
Pocket No.: 2; Query (leader) PDB : 4JZB; Ligand: IPE; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 4jzb.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1W62 PYC 4.69613
2 3E85 BSU 6.96203
Pocket No.: 3; Query (leader) PDB : 4JZB; Ligand: P2H; Similar sites found with APoc: 75
This union binding pocket(no: 3) in the query (biounit: 4jzb.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 5Y02 HBX None
2 5CSD ACD None
3 5B0I BOG 1.45773
4 5MBC FMN 1.983
5 6DAW ARG 2.04678
6 5EK3 5PK 2.20994
7 1T27 PCW 2.21402
8 4KWD JF2 2.2293
9 5NWI TYR PHE SER SEP ASN 2.67176
10 1YOK P6L 2.73438
11 6BR8 PGV 2.77778
12 5X3R 7Y3 2.92683
13 4MGA 27L 3.13725
14 2GVV DI9 3.18471
15 5ZW7 FAD 3.31492
16 2HKJ RDC 3.31492
17 1PX8 XYP 3.31492
18 1YUC EPH 3.92157
19 2IYG FMN 4.03226
20 1YRX FMN 4.13223
21 4YUS FMN 4.14365
22 1FK5 OLA 4.30108
23 3ANP DCC 4.41176
24 3TJH SER PRO LEU ASP SER LEU TRP TRP ILE 4.44444
25 3NZK C90 4.50161
26 3PVT 3HC 4.6332
27 4OKZ 3E9 4.69613
28 3GFZ FMN 4.69613
29 6CHP F0Y 4.96894
30 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 5
31 1OGA GLY ILE LEU GLY PHE VAL PHE THR LEU 5
32 3MBG FAD 5.03597
33 3HUJ AGH 5.05051
34 3L9R L9R 5.10204
35 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 5.10204
36 5IVX ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 5.15464
37 2C7G FAD 5.24862
38 3KMZ EQO 5.26316
39 3ND6 ATP 5.26316
40 4WGF HX2 5.36585
41 1OQC FAD 5.6
42 4W4S B29 5.66667
43 1DY4 SNP 5.80111
44 3V1V GST 5.80111
45 3RUG DB6 5.80913
46 2BYC FMN 5.83942
47 3ZQE DXC 6.22951
48 3V66 D3A 6.76471
49 6CB2 OLC 6.82594
50 3QDJ ALA ALA GLY ILE GLY ILE LEU THR VAL 7.02479
51 2Q4X HMH 7.23982
52 4ZCW 4NG 8.01105
53 4YSX E23 8.86525
54 2ZCQ B65 9.89761
55 1X0P FAD 10.4895
56 4WO4 JLS 10.628
57 4RYV ZEA 10.9677
58 6EVN PRO PRO GLY PRO ALA GLY PRO PRO GLY 11.7647
59 2AL2 PEP 11.8785
60 5OCA 9QZ 11.9048
61 2Z7I 742 12.0588
62 1HBK MYR 12.3596
63 3X1M COA 13.8365
64 1T0S BML 15.1163
65 5ISZ GLY ILE LEU GLY PHE VAL PHE THR LEU 17.5
66 3WJO IPE 23.1454
67 3SCM LGN 25.6039
68 2J1P GRG 30.3754
69 5Z84 PGV 33.8983
70 2O1O RIS 37.0166
71 3KRO DST 37.9661
72 3KRO IPE 37.9661
73 3KRO PPV 37.9661
74 6B04 C6J 45.1613
75 1UBY DMA 46.9613
Pocket No.: 4; Query (leader) PDB : 4JZB; Ligand: P2H; Similar sites found with APoc: 11
This union binding pocket(no: 4) in the query (biounit: 4jzb.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4TMK T5A 3.28639
2 5J6D 6H5 4.23453
3 1GNI OLA 4.69613
4 5JZI LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL 5
5 4F7E 0SH 5.10204
6 3L9R L9Q 5.10204
7 6BJO DUY 5.6
8 5GUE GGS 6.64653
9 4OIV XX9 9.73451
10 3QUZ QUV 25.3589
11 5ZCO PGV 33.8983
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