Receptor
PDB id Resolution Class Description Source Keywords
5W8V 2.35 Å EC: 2.4.2.8 HUMAN HGPRT IN COMPLEX WITH [(2-[(GUANIN-9-YL)METHYL]PROPANE DIYL)BIS(OXY)]BIS(METHYLENE)DIPHOSPHONIC ACID HOMO SAPIENS 6-OXOPURINE; PHOSPHORIBOSYLTRANSFERASE; HYPOXANTHINE; GUANINNUCLEOSIDE PHOSPHONATE TRANSFERASE
Ref.: SYNTHESIS AND EVALUATION OF ASYMMETRIC ACYCLIC NUCL BISPHOSPHONATES AS INHIBITORS OF PLASMODIUM FALCIPA HUMAN HYPOXANTHINE-GUANINE-(XANTHINE) PHOSPHORIBOSYLTRANSFERASE. J. MED. CHEM. V. 60 7539 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG D:302;
B:302;
C:302;
A:302;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
9YP B:301;
A:301;
C:301;
D:301;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 0.006 uM
441.271 C12 H21 N5 O9 P2 c1nc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5W8V 2.35 Å EC: 2.4.2.8 HUMAN HGPRT IN COMPLEX WITH [(2-[(GUANIN-9-YL)METHYL]PROPANE DIYL)BIS(OXY)]BIS(METHYLENE)DIPHOSPHONIC ACID HOMO SAPIENS 6-OXOPURINE; PHOSPHORIBOSYLTRANSFERASE; HYPOXANTHINE; GUANINNUCLEOSIDE PHOSPHONATE TRANSFERASE
Ref.: SYNTHESIS AND EVALUATION OF ASYMMETRIC ACYCLIC NUCL BISPHOSPHONATES AS INHIBITORS OF PLASMODIUM FALCIPA HUMAN HYPOXANTHINE-GUANINE-(XANTHINE) PHOSPHORIBOSYLTRANSFERASE. J. MED. CHEM. V. 60 7539 2017
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 4IJQ Ki = 600 nM SV2 C11 H19 N5 O9 P2 c1nc2c(n1C....
2 5W8V Ki = 0.006 uM 9YP C12 H21 N5 O9 P2 c1nc2c(n1C....
3 5BRN Ki = 0.5 uM 4X2 C10 H15 N4 O6 P c1nc2c(n1C....
4 4RAC Ki = 0.03 uM 3L4 C12 H20 N6 O8 P2 c1nc2c(n1C....
5 1BZY Kd = 4.6 nM IMU C11 H16 N5 O7 P c1c(c2c([n....
6 4RAO Ki = 1 uM 3L7 C13 H21 N5 O8 P2 c1nc2c(n1C....
7 4RAB Ki = 0.04 uM 3L3 C13 H19 Br N6 O8 P2 C(CN(CCO/C....
8 4RAD - 3L5 C13 H24 N6 O8 P2 c1nc2c(n1C....
9 1HMP - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 2JBH - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
2 4IJQ Ki = 600 nM SV2 C11 H19 N5 O9 P2 c1nc2c(n1C....
3 5W8V Ki = 0.006 uM 9YP C12 H21 N5 O9 P2 c1nc2c(n1C....
4 5BRN Ki = 0.5 uM 4X2 C10 H15 N4 O6 P c1nc2c(n1C....
5 4RAC Ki = 0.03 uM 3L4 C12 H20 N6 O8 P2 c1nc2c(n1C....
6 1BZY Kd = 4.6 nM IMU C11 H16 N5 O7 P c1c(c2c([n....
7 4RAO Ki = 1 uM 3L7 C13 H21 N5 O8 P2 c1nc2c(n1C....
8 4RAB Ki = 0.04 uM 3L3 C13 H19 Br N6 O8 P2 C(CN(CCO/C....
9 4RAD - 3L5 C13 H24 N6 O8 P2 c1nc2c(n1C....
10 1HMP - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3OZF - HPA C5 H4 N4 O c1[nH]c2c(....
2 1CJB Kd = 1 nM IRP C11 H15 N4 O7 P c1c(c2c([n....
3 3OZG Ki = 0.65 nM SSI C11 H17 N4 O5 P c1c(c2c([n....
4 2JBH - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
5 4IJQ Ki = 600 nM SV2 C11 H19 N5 O9 P2 c1nc2c(n1C....
6 5W8V Ki = 0.006 uM 9YP C12 H21 N5 O9 P2 c1nc2c(n1C....
7 5BRN Ki = 0.5 uM 4X2 C10 H15 N4 O6 P c1nc2c(n1C....
8 4RAC Ki = 0.03 uM 3L4 C12 H20 N6 O8 P2 c1nc2c(n1C....
9 1BZY Kd = 4.6 nM IMU C11 H16 N5 O7 P c1c(c2c([n....
10 4RAO Ki = 1 uM 3L7 C13 H21 N5 O8 P2 c1nc2c(n1C....
11 4RAB Ki = 0.04 uM 3L3 C13 H19 Br N6 O8 P2 C(CN(CCO/C....
12 4RAD - 3L5 C13 H24 N6 O8 P2 c1nc2c(n1C....
13 1HMP - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
14 1QK4 Kd = 61 uM IMP C10 H13 N4 O8 P c1nc2c(n1[....
15 1QK3 Kd = 7.1 uM 5GP C10 H14 N5 O8 P c1nc2c(n1[....
16 1FSG ic50 = 9.5 uM 9DG C6 H6 N4 O c1c[nH]c2c....
17 1QK5 - XMP C10 H14 N4 O9 P c1[nH+]c2c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 9YP; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 9YP 1 1
2 SV2 0.482353 0.973333
3 6MS 0.47619 0.883117
4 PE2 0.4625 0.782051
5 AC2 0.45679 0.855263
6 3L4 0.4375 0.924051
7 3QF 0.43617 0.883117
8 GA2 0.433735 0.820513
9 HA1 0.420455 0.8125
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5W8V; Ligand: 9YP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5w8v.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5W8V; Ligand: 9YP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5w8v.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5W8V; Ligand: 9YP; Similar sites found: 39
This union binding pocket(no: 3) in the query (biounit: 5w8v.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3GP3 SEP 0.01009 0.42288 2.32558
2 1RDL MMA 0.016 0.40647 2.65487
3 4N14 WR7 0.007687 0.42652 2.7907
4 4TO8 FLC 0.03053 0.406 2.7907
5 1NU4 MLA 0.0109 0.44422 3.09278
6 1L1Q 9DA 0.01172 0.40765 3.22581
7 2BES RES 0.01677 0.40376 3.48837
8 2YRX AMP 0.03339 0.40303 3.72093
9 3K7S R52 0.02034 0.40343 4.46927
10 3RGQ 5P5 0.02183 0.41299 4.48718
11 3QH2 3NM 0.01725 0.4154 4.65116
12 4GLW NMN 0.03029 0.40455 4.65116
13 1U3G ADP 0.03318 0.40051 4.7619
14 3W5J GDP 0.02893 0.40289 4.90196
15 4B2D FBP 0.01264 0.4024 5.11628
16 4L4J NAG NAG BMA MAN NAG 0.04832 0.40106 5.11628
17 2RDK MAN MAN 0.02827 0.40417 5.50459
18 3LN9 FLC 0.0004865 0.50683 5.7554
19 4PPF FLC 0.01437 0.43075 6.51163
20 2PS1 ORO 0.00002412 0.55518 8.37209
21 2PS1 PRP 0.0001239 0.4793 8.37209
22 1O5O U5P 0.0001481 0.41846 9.30233
23 2GJP MAL 0.0269 0.40468 9.76744
24 1XTT U5P 0.0003217 0.47561 10.2326
25 3EF0 ALF 0.007933 0.43333 10.2326
26 3MBI HSX 0.000004138 0.59378 11.1628
27 3HQP FDP 0.01181 0.41513 13.0233
28 1QHO MAL 0.01358 0.43147 13.9535
29 1CT9 AMP 0.01945 0.4084 13.9535
30 1P4A PCP 0.0002687 0.47417 14.4186
31 1LH0 ORO 0.00002205 0.52899 15.493
32 2FXV 5GP 0.0001094 0.46811 18.5567
33 1UPF URF 0.0005648 0.44295 19.0698
34 4P83 U5P 0.000003498 0.58878 20.8791
35 4JLS 3ZE 0.0000005704 0.65268 21.0526
36 1ZN7 ADE 0.000001277 0.61031 25
37 1ZN7 HSX 0.000001277 0.61031 25
38 1ZN7 PRP 0.000006843 0.5394 25
39 4RHY 3QG 0.00000000001535 0.77642 46.2687
Pocket No.: 4; Query (leader) PDB : 5W8V; Ligand: 9YP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5w8v.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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