Receptor
PDB id Resolution Class Description Source Keywords
1NW4 2.2 Å EC: 2.4.2.1 CRYSTAL STRUCTURE OF PLASMODIUM FALCIPARUM PURINE NUCLEOSIDE PHOSPHORYLASE IN COMPLEX WITH IMMH AND SULFATE PLASMODIUM FALCIPARUM TRANSITION STATE COMPLEX TRANSFERASE
Ref.: PLASMODIUM FALCIPARUM PURINE NUCLEOSIDE PHOSPHORYLA CRYSTAL STRUCTURES, IMMUCILLIN INHIBITORS, AND DUAL CATALYTIC FUNCTION. J.BIOL.CHEM. V. 279 18103 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IMH A:301;
B:302;
C:303;
D:304;
E:305;
F:306;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
Kd = 0.86 nM
266.253 C11 H14 N4 O4 c1c(c...
IPA A:502;
A:509;
A:510;
B:501;
B:507;
B:508;
B:515;
C:504;
D:503;
D:514;
E:506;
E:513;
F:505;
F:511;
F:512;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
60.095 C3 H8 O CC(C)...
SO4 A:401;
A:411;
A:412;
A:413;
B:402;
B:407;
B:410;
C:403;
C:418;
D:404;
D:408;
D:417;
E:405;
E:416;
E:419;
F:406;
F:409;
F:414;
F:415;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
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
1NW4 2.2 Å EC: 2.4.2.1 CRYSTAL STRUCTURE OF PLASMODIUM FALCIPARUM PURINE NUCLEOSIDE PHOSPHORYLASE IN COMPLEX WITH IMMH AND SULFATE PLASMODIUM FALCIPARUM TRANSITION STATE COMPLEX TRANSFERASE
Ref.: PLASMODIUM FALCIPARUM PURINE NUCLEOSIDE PHOSPHORYLA CRYSTAL STRUCTURES, IMMUCILLIN INHIBITORS, AND DUAL CATALYTIC FUNCTION. J.BIOL.CHEM. V. 279 18103 2004
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 1NW4 Kd = 0.86 nM IMH C11 H14 N4 O4 c1c(c2c([n....
2 2BSX - NOS C10 H12 N4 O5 c1nc2c(n1[....
3 1Q1G Kd = 2.7 nM MTI C12 H17 N4 O3 S CSC[C@@H]1....
4 3ENZ - HPA C5 H4 N4 O c1[nH]c2c(....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1NW4 Kd = 0.86 nM IMH C11 H14 N4 O4 c1c(c2c([n....
2 2BSX - NOS C10 H12 N4 O5 c1nc2c(n1[....
3 1Q1G Kd = 2.7 nM MTI C12 H17 N4 O3 S CSC[C@@H]1....
4 3ENZ - HPA C5 H4 N4 O c1[nH]c2c(....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1NW4 Kd = 0.86 nM IMH C11 H14 N4 O4 c1c(c2c([n....
2 2BSX - NOS C10 H12 N4 O5 c1nc2c(n1[....
3 1Q1G Kd = 2.7 nM MTI C12 H17 N4 O3 S CSC[C@@H]1....
4 3ENZ - HPA C5 H4 N4 O c1[nH]c2c(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IMH; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 IMH 1 1
2 UA2 0.645161 0.857143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1NW4; Ligand: IMH; Similar sites found: 40
This union binding pocket(no: 1) in the query (biounit: 1nw4.bio5) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5U3F 7TS 0.0007192 0.46063 1.81159
2 1GPM AMP 0.01326 0.41471 1.81159
3 2G2Y MLI 0.009513 0.4216 2.89855
4 2A5F NAD 0.008128 0.40193 2.89855
5 3EYA TDP 0.01427 0.40639 3.26087
6 4CE5 PDG 0.004786 0.42896 3.62319
7 3RHJ NAP 0.01491 0.41855 3.62319
8 4YWV SSN 0.02436 0.40157 3.98551
9 2A8Y MTA 0.000008858 0.54675 4.07407
10 3HNB 768 0.02219 0.41965 4.40252
11 2WSB NAD 0.02616 0.40918 5.11811
12 5F7J ADE 0.000009847 0.49022 5.7971
13 3NUG NAD 0.01229 0.41606 6.47773
14 3VC1 GST 0.03064 0.40571 6.52174
15 3VC1 SAH 0.03064 0.40571 6.52174
16 1C3X 8IG 0.00009373 0.41674 6.76692
17 4PIO SAH 0.01912 0.41008 6.88406
18 4PIO AVI 0.01817 0.41008 6.88406
19 4UUG PXG 0.004106 0.43055 7.24638
20 4QAR ADE 0.000003707 0.55238 7.46269
21 4LAE NAP 0.04071 0.40654 8.98204
22 4LAE 1VM 0.04071 0.40654 8.98204
23 4WKB TDI 0.000004268 0.56399 9.83607
24 3KVY R2B 0.000000003503 0.60455 10.1449
25 3KVY URA 0.000006865 0.4819 10.1449
26 3EUF BAU 0.000001126 0.57567 10.5072
27 1ZOS MTM 0.000002304 0.54729 10.8696
28 3BJE R1P 0.000001755 0.53085 12.6812
29 3BJE URA 0.000001082 0.49317 12.6812
30 1TLG GAL 0.002349 0.46338 12.8
31 3LGS SAH 0.000002177 0.57208 14.2322
32 3LGS ADE 0.000002177 0.57208 14.2322
33 4TXJ THM 0.000000002028 0.74146 26.4493
34 4BMX ADE 0.000002539 0.56901 31.4741
35 4YJK URA 0.00001934 0.4421 37.3016
36 1JE1 GMP 0.000000003745 0.49294 38.5593
37 1ODJ GMP 0.0000000006483 0.72149 40
38 3QPB R1P 0.00000292 0.53446 41.3043
39 3QPB URA 0.000004185 0.47401 41.3043
40 1U1F 183 0.0000006165 0.64558 45.7031
Pocket No.: 2; Query (leader) PDB : 1NW4; Ligand: IMH; 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: 1nw4.bio5) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1NW4; Ligand: IMH; Similar sites found: 3
This union binding pocket(no: 3) in the query (biounit: 1nw4.bio7) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4L80 OXL 0.03736 0.40418 2.89855
2 2PIE GLU LEU LYS TPO GLU ARG TYR 0.02907 0.41732 4.34783
3 2WN6 NDP 0.02201 0.40706 12.3188
Pocket No.: 4; Query (leader) PDB : 1NW4; Ligand: IMH; 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: 1nw4.bio7) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1NW4; Ligand: IMH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1nw4.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1NW4; Ligand: IMH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1nw4.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1NW4; Ligand: IMH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1nw4.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1NW4; Ligand: IMH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 1nw4.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 1NW4; Ligand: IMH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 1nw4.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 1NW4; Ligand: IMH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 1nw4.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 1NW4; Ligand: IMH; Similar sites found: 2
This union binding pocket(no: 11) in the query (biounit: 1nw4.bio3) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2YIP YIO 0.01855 0.40156 7.97101
2 3P0F BAU 0.0006775 0.49006 20.2899
Pocket No.: 12; Query (leader) PDB : 1NW4; Ligand: IMH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 1nw4.bio3) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 13; Query (leader) PDB : 1NW4; Ligand: IMH; Similar sites found: 26
This union binding pocket(no: 13) in the query (biounit: 1nw4.bio4) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2BZG SAH 0.02025 0.40098 1.2931
2 1OJZ NAD 0.006151 0.42474 1.41509
3 4GV4 MEJ 0.006988 0.422 2.53623
4 3AWJ COA 0.01453 0.40817 2.53623
5 2VBF TPP 0.02879 0.40636 2.53623
6 3AAQ ARU 0.01033 0.4377 2.89855
7 2XXP DSL 0.0312 0.43263 3.26087
8 3QKD HI0 0.02741 0.40223 3.31492
9 3DLG GWE 0.03438 0.42674 3.62319
10 3IX8 TX3 0.027 0.40257 4.04624
11 3AYI HCI 0.04945 0.41404 4.34783
12 4B7X NAP 0.04243 0.40093 4.34783
13 2EW5 Y12 0.01779 0.40379 4.97238
14 1CX4 CMP 0.01578 0.40452 5.07246
15 2A9K NAD 0.01196 0.41591 5.8296
16 1GZF NAD 0.01492 0.40936 6.16114
17 4U60 SIA 0.01601 0.40123 6.52174
18 4U60 SIA GAL NGA 0.01688 0.40004 6.52174
19 5U3B 7TD 0.03339 0.40418 7.6087
20 4MSG 2C6 0.02492 0.41532 7.8341
21 1XK9 P34 0.01837 0.40651 7.90698
22 4R38 RBF 0.02236 0.40056 8.57143
23 4PNE SAH 0.02302 0.40467 8.9404
24 2BEK ATP 0.02346 0.41877 11.284
25 3B82 NAD 0.02245 0.40522 12.6812
26 4NG2 OHN 0.02308 0.40607 19.469
Pocket No.: 14; Query (leader) PDB : 1NW4; Ligand: IMH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 14) in the query (biounit: 1nw4.bio4) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 15; Query (leader) PDB : 1NW4; Ligand: IMH; Similar sites found: 3
This union binding pocket(no: 15) in the query (biounit: 1nw4.bio6) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2HK9 SKM 0.01412 0.41253 3.63636
2 4FC7 COA 0.01367 0.42517 4.71014
3 4FC7 NAP 0.01367 0.42517 4.71014
Pocket No.: 16; Query (leader) PDB : 1NW4; Ligand: IMH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 16) in the query (biounit: 1nw4.bio6) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 17; Query (leader) PDB : 1NW4; Ligand: IMH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 17) in the query (biounit: 1nw4.bio2) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 18; Query (leader) PDB : 1NW4; Ligand: IMH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 18) in the query (biounit: 1nw4.bio2) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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