Receptor
PDB id Resolution Class Description Source Keywords
2P4S 2.2 Å EC: 2.4.2.1 STRUCTURE OF PURINE NUCLEOSIDE PHOSPHORYLASE FROM ANOPHELES COMPLEX WITH DADME-IMMH ANOPHELES GAMBIAE PURINE NUCLEOSIDE PHOSPHORYLASE TRANSFERASE
Ref.: ANOPHELES GAMBIAE PURINE NUCLEOSIDE PHOSPHORYLASE: CATALYSIS, STRUCTURE, AND INHIBITION. BIOCHEMISTRY V. 46 12405 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DIH A:401;
B:403;
C:402;
Valid;
Valid;
Valid;
none;
none;
none;
Kd = 0.42 nM
267.304 C12 H19 N4 O3 C1[C@...
PO4 A:503;
A:504;
B:501;
C:502;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2P4S 2.2 Å EC: 2.4.2.1 STRUCTURE OF PURINE NUCLEOSIDE PHOSPHORYLASE FROM ANOPHELES COMPLEX WITH DADME-IMMH ANOPHELES GAMBIAE PURINE NUCLEOSIDE PHOSPHORYLASE TRANSFERASE
Ref.: ANOPHELES GAMBIAE PURINE NUCLEOSIDE PHOSPHORYLASE: CATALYSIS, STRUCTURE, AND INHIBITION. BIOCHEMISTRY V. 46 12405 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 2P4S Kd = 0.42 nM DIH C12 H19 N4 O3 C1[C@@H]([....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 2P4S Kd = 0.42 nM DIH C12 H19 N4 O3 C1[C@@H]([....
50% Homology Family (41)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2ON6 Ki = 172 nM IMH C11 H14 N4 O4 c1c(c2c([n....
2 2A0Y Ki = 900 pM DIH C12 H19 N4 O3 C1[C@@H]([....
3 1RR6 - IMH C11 H14 N4 O4 c1c(c2c([n....
4 2A0X Ki = 950 pM DIH C12 H19 N4 O3 C1[C@@H]([....
5 3GB9 - A2F C5 H4 F N5 c1[nH]c2c(....
6 1RT9 - IMH C11 H14 N4 O4 c1c(c2c([n....
7 5UGF - IM5 C12 H17 N5 O3 c1c(c2c([n....
8 3BGS Ki = 380 pM DIH C12 H19 N4 O3 C1[C@@H]([....
9 1RSZ - DIH C12 H19 N4 O3 C1[C@@H]([....
10 2A0W Ki = 270 pM DIH C12 H19 N4 O3 C1[C@@H]([....
11 1B8O Ki = 23 pM IMH C11 H14 N4 O4 c1c(c2c([n....
12 1A9T - R1P C5 H11 O8 P C([C@@H]1[....
13 1VFN Ki = 2.5 uM HPA C5 H4 N4 O c1[nH]c2c(....
14 2QPL ic50 = 18.9 uM BTY C6 H7 N5 O Cc1cc2n(n1....
15 2AI1 ic50 = 300 nM P1G C12 H16 N5 O8 P c1nc2c(n1[....
16 1B8N Ki = 30 pM IMG C11 H15 N5 O4 c1c(c2c([n....
17 1A9S - NOS C10 H12 N4 O5 c1nc2c(n1[....
18 2AI3 ic50 = 5000 nM P2G C11 H14 N5 O8 P c1nc2c(n1[....
19 1LVU Kd = 4.8 uM 9PP C9 H13 N6 O4 P C[C@@H](Cn....
20 1A9P - 9DI C11 H13 N3 O5 c1c(c2c([n....
21 2AI2 ic50 = 30 nM P1D C13 H16 N3 O8 P c1c(c2c([n....
22 1V48 Ki = 16 nM HA1 C10 H14 F2 N5 O4 P c1nc2c(n1C....
23 1A9Q - HPA C5 H4 N4 O c1[nH]c2c(....
24 3FUC Kd = 190 pM 9D9 9DG n/a n/a
25 1A9R - HPA C5 H4 N4 O c1[nH]c2c(....
26 1LV8 Kd = 3.5 uM 9PP C9 H13 N6 O4 P C[C@@H](Cn....
27 1FXU - GU7 C10 H16 N6 O3 c1nc2c(n1C....
28 5IFK - HPA C5 H4 N4 O c1[nH]c2c(....
29 4EAR - IM5 C12 H17 N5 O3 c1c(c2c([n....
30 5ETJ Kd = 66 pM IM5 C12 H17 N5 O3 c1c(c2c([n....
31 4EB8 - IM5 C12 H17 N5 O3 c1c(c2c([n....
32 2P4S Kd = 0.42 nM DIH C12 H19 N4 O3 C1[C@@H]([....
33 3FB1 - R1P C5 H11 O8 P C([C@@H]1[....
34 3E9R - ADE C5 H5 N5 c1[nH]c2c(....
35 3E0Q - JFD C4 H4 Br N3 O2 C1(=C(NC(=....
36 3FNQ - HPA C5 H4 N4 O c1[nH]c2c(....
37 3FAZ - NOS C10 H12 N4 O5 c1nc2c(n1[....
38 3IEX - GMP C10 H13 N5 O5 c1nc2c(n1[....
39 3DJF ic50 = 0.8 uM BC3 C12 H11 N5 O c1cc(cnc1)....
40 3F8W - ADN C10 H13 N5 O4 c1nc(c2c(n....
41 1VMK - GUN C5 H5 N5 O c1[nH]c2c(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DIH; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 DIH 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2P4S; Ligand: DIH; 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: 2p4s.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2P4S; Ligand: DIH; Similar sites found: 56
This union binding pocket(no: 2) in the query (biounit: 2p4s.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2APC UDM 0.01087 0.40788 1.75439
2 4B2Z P5S 0.01811 0.41792 1.87668
3 2E5V FAD 0.0426 0.40413 2.14477
4 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 0.007681 0.42644 2.68097
5 5JJU AMP 0.006107 0.40933 2.94118
6 4XMF HSM 0.005597 0.41002 3.26087
7 3P0F BAU 0.00113 0.42754 3.367
8 5EOO CIT 0.009962 0.41478 3.39623
9 3KA2 2NC 0.03105 0.41521 3.44828
10 1FEC FAD 0.04034 0.40772 3.48525
11 1D4D FAD 0.04078 0.40512 3.48525
12 5U3F 7TS 0.01027 0.41078 3.53261
13 3LGS SAH 0.000009247 0.48779 3.74532
14 3LGS ADE 0.000009247 0.48779 3.74532
15 1ODJ GMP 0.00001281 0.51824 3.82979
16 3KVY URA 0.00008946 0.45828 3.8835
17 3BJE URA 0.00001164 0.47496 4.01146
18 1JE1 GMP 0.00005641 0.53869 4.23729
19 4YJK URA 0.0001056 0.51268 4.36508
20 4Q4K FMN 0.02021 0.40271 4.48179
21 5JY4 ISC 0.01028 0.40116 4.55764
22 5JXZ ISJ 0.01186 0.4004 4.55764
23 5JXZ ISC 0.01186 0.4004 4.55764
24 3EUF BAU 0.0006819 0.44432 4.57317
25 1ZUI SKM 0.00944 0.42905 4.7619
26 3ESS 18N 0.01325 0.41268 4.78261
27 4NJS G08 0.01564 0.41462 5.05051
28 2C5S AMP 0.01171 0.40463 5.08475
29 1ZOS MTM 0.00001291 0.53807 5.21739
30 4CMF PXG 0.01009 0.41442 5.2795
31 3UDZ ADP 0.01157 0.40478 5.36193
32 4L6H HCS 0.01825 0.40116 5.36193
33 4WKB TDI 0.00003737 0.5268 5.7377
34 4PFW MAN MAN BMA BMA BMA BMA 0.01231 0.42326 5.89812
35 3WCA FPS 0.02234 0.4045 6.0274
36 3BL6 FMC 0.00001906 0.5357 6.08696
37 3AYI HCI 0.02394 0.42406 6.16622
38 3AYI FAD 0.02321 0.42406 6.16622
39 5L2R MLA 0.01331 0.40443 6.16622
40 4C3Y FAD 0.04499 0.40039 6.16622
41 4Q3F TLA 0.01015 0.41291 6.83761
42 1RE8 BD2 0.03805 0.4067 7.71429
43 1U1F 183 0.004211 0.45701 7.8125
44 3EYA TDP 0.009932 0.41777 8.31099
45 4BMX ADE 0.00003291 0.52456 8.36653
46 4TXJ THM 0.0009143 0.47429 8.44595
47 1IYE PGU 0.02304 0.40622 8.73786
48 4OCJ NDG 0.03711 0.40105 9.11528
49 2OQ2 A3P 0.01057 0.41345 9.96169
50 4QAR ADE 0.00000948 0.52488 11.4428
51 3QPB URA 0.000051 0.45033 19.8582
52 2A8Y MTA 0.00000002903 0.57423 23.3333
53 5F7J ADE 0.00000007905 0.55832 24.375
54 1K27 MTM 0.0000002214 0.53947 26.5018
55 4GLJ RHB 0.000003126 0.49375 36.0269
56 1C3X 8IG 0.000000004822 0.57031 39.4737
Pocket No.: 3; Query (leader) PDB : 2P4S; Ligand: DIH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2p4s.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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