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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 (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 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 6AQS Ki = 28 nM IM5 C12 H17 N5 O3 c1c(c2c([n....
4 1Q1G Kd = 2.7 nM MTI C12 H17 N4 O3 S CSC[C@@H]1....
5 3ENZ - HPA C5 H4 N4 O c1[nH]c2c(....
70% Homology Family (5)
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 6AQS Ki = 28 nM IM5 C12 H17 N5 O3 c1c(c2c([n....
4 1Q1G Kd = 2.7 nM MTI C12 H17 N4 O3 S CSC[C@@H]1....
5 3ENZ - HPA C5 H4 N4 O c1[nH]c2c(....
50% Homology Family (5)
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 6AQS Ki = 28 nM IM5 C12 H17 N5 O3 c1c(c2c([n....
4 1Q1G Kd = 2.7 nM MTI C12 H17 N4 O3 S CSC[C@@H]1....
5 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 with APoc: 75
This union binding pocket(no: 1) in the query (biounit: 1nw4.bio5) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 1RJW ETF 1.81159
2 5U3F 7TS 1.81159
3 1GPM AMP 1.81159
4 4RF7 ARG 1.81159
5 5DX0 SFG 1.81159
6 6B5G CQY 2.17391
7 3BGD PM6 2.30769
8 6ACS CIT 2.32558
9 5W75 SUC 2.53623
10 4L80 OXL 2.89855
11 3EYA TDP 3.26087
12 4B2Z P5S 3.26087
13 4PZ2 NAD 3.26087
14 4CE5 PDG 3.62319
15 3RHJ NAP 3.62319
16 3DLG GWE 3.62319
17 2C29 NAP 3.62319
18 3OBT SLB 3.62319
19 5AHO TLA 3.62319
20 3DAA PDD 3.62319
21 5A89 FMN 3.84615
22 4YWV SSN 3.98551
23 2A8Y MTA 4.07407
24 4GLJ RHB 4.34783
25 4PXL NAD 4.34783
26 3HNB 768 4.40252
27 1T9D FAD 4.71014
28 5WKC FAD 4.71014
29 5WKC AUJ 4.71014
30 1IYE PGU 5.07246
31 5IUW IAC 5.07246
32 5IUW NAD 5.07246
33 4FK7 P34 5.24017
34 5YSI NCA 5.43478
35 6F5W KG1 5.43478
36 2UYQ SAM 5.43478
37 5F7J ADE 5.7971
38 4FXQ G9L 5.7971
39 5XWV NDP 6.15942
40 6AMI TRP 6.15942
41 1GZF NIR 6.16114
42 3VC1 GST 6.52174
43 3VC1 SAH 6.52174
44 1C3X 8IG 6.76692
45 4PIO AVI 6.88406
46 4UUG PXG 7.24638
47 4QAR ADE 7.46269
48 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 7.97101
49 5UAV TFB 9.42029
50 5UAV NDP 9.42029
51 4WKB TDI 9.83607
52 3KVY R2B 10.1449
53 3KVY URA 10.1449
54 3EUF BAU 10.5072
55 3CV6 NAP 10.5072
56 1ZOS MTM 10.8696
57 1K27 MTM 10.8696
58 3BJE R1P 12.6812
59 3BJE URA 12.6812
60 1TLG GAL 12.8
61 3LGS SAH 14.2322
62 3LGS ADE 14.2322
63 3BL6 FMC 16.087
64 3P0F BAU 20.2899
65 4TXJ THM 26.4493
66 4BMX ADE 31.4741
67 4FFS BIG 32.2176
68 4WKC BIG 32.2449
69 6AYR BIG 33.6134
70 4YJK URA 37.3016
71 1JE1 GMP 38.5593
72 1ODJ GMP 40
73 3QPB R1P 41.3043
74 3QPB URA 41.3043
75 1U1F 183 45.7031
Pocket No.: 2; Query (leader) PDB : 1NW4; Ligand: IMH; Similar sites found with APoc: 25
This union binding pocket(no: 2) in the query (biounit: 1nw4.bio5) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 1CT9 GLN 1.44928
2 1U6R IOM 2.17391
3 3LU1 NAD 2.17391
4 1VRP IOM 2.53623
5 2G2Y MLI 2.89855
6 1G0N PHH 2.89855
7 1G0N NDP 2.89855
8 2A5F NAD 2.89855
9 6DNT NAD 2.89855
10 2DTX BMA 3.0303
11 1GEE NAD 3.44828
12 1SZ0 M6P 4.34783
13 4FC7 COA 4.71014
14 4FC7 NAP 4.71014
15 2BJK NAD 4.71014
16 5OJI NAP 5
17 2WSB NAD 5.11811
18 2R0H CTO 6.09756
19 5XWV 8H6 6.15942
20 3NUG NAD 6.47773
21 4PIO SAH 6.88406
22 3VZS NAP 8.94942
23 4LAE NAP 8.98204
24 4LAE 1VM 8.98204
25 1SB8 NAD 9.05797
Pocket No.: 3; Query (leader) PDB : 1NW4; Ligand: IMH; Similar sites found with APoc: 8
This union binding pocket(no: 3) in the query (biounit: 1nw4.bio7) has 39 residues
No: Leader PDB Ligand Sequence Similarity
1 5C9P FUC 2.17391
2 3KYF 5GP 5GP 5.19481
3 1MFI FHC 6.14035
4 2FKA BEF 6.20155
5 3H0L ADP 7.24638
6 5DYO FLU 8.25688
7 4DS0 A2G GAL NAG FUC 11.0429
8 2WN6 NDP 12.3188
Pocket No.: 4; Query (leader) PDB : 1NW4; Ligand: IMH; 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: 1nw4.bio7) has 39 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1NW4; Ligand: IMH; Similar sites found with APoc: 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 39 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1NW4; Ligand: IMH; Similar sites found with APoc: 4
This union binding pocket(no: 6) in the query (biounit: 1nw4.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 2HK9 SKM 3.63636
2 1ZX5 LFR 5.07246
3 6CAM BGC 7.34463
4 3GD8 GOL 7.62332
Pocket No.: 7; Query (leader) PDB : 1NW4; Ligand: IMH; Similar sites found with APoc: 2
This union binding pocket(no: 7) in the query (biounit: 1nw4.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 4U60 SIA 6.52174
2 4U60 SIA GAL NGA 6.52174
Pocket No.: 8; Query (leader) PDB : 1NW4; Ligand: IMH; Similar sites found with APoc: 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 39 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 1NW4; Ligand: IMH; Similar sites found with APoc: 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 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 1NW4; Ligand: IMH; Similar sites found with APoc: 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 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 1NW4; Ligand: IMH; Similar sites found with APoc: 6
This union binding pocket(no: 11) in the query (biounit: 1nw4.bio3) has 39 residues
No: Leader PDB Ligand Sequence Similarity
1 1U6R ADP 2.17391
2 4YRI 4JH 2.53623
3 4OYA 1VE 5.07246
4 1U4J MAN 5.08475
5 2YIP YIO 7.97101
6 5CLO NS8 11.8644
Pocket No.: 12; Query (leader) PDB : 1NW4; Ligand: IMH; Similar sites found with APoc: 67
This union binding pocket(no: 12) in the query (biounit: 1nw4.bio3) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 2BZG SAH 1.2931
2 1OJZ NAD 1.41509
3 5N5S NAP 1.81159
4 1TPY SAH 1.81159
5 1KPG SAH 1.81159
6 1ON3 MCA 1.81159
7 5K3W PLP 1.81159
8 4KWI NAP 1.90114
9 4KWI 1TJ 1.90114
10 6B5G NAD 2.17391
11 3UZO GLU 2.17391
12 6BQC LOP 2.17391
13 6CEP NAD 2.17391
14 3BGD SAH 2.30769
15 4GV4 MEJ 2.53623
16 1EFY BZC 2.53623
17 3IWK NAD 2.53623
18 3JZ4 NAP 2.53623
19 2OYS FMN 2.89256
20 2QZS ADP 2.89855
21 2QZS 250 2.89855
22 2QZS GLC 2.89855
23 6AM8 TRP 2.89855
24 6BQ6 TER 2.89855
25 3EFV NAD 2.89855
26 4MVK ACE VAL PHE PHE ALA GLU ASP NH2 3.19149
27 3Q9O NAD 3.26087
28 3KJD 78P 3.62319
29 1H2B NAJ 3.98551
30 1O9J NAD 3.98551
31 4B7X NAP 4.34783
32 4YAG NAI 4.34783
33 1WDK NAD 4.34783
34 1OG1 TAD 4.42478
35 2WOX NDP 4.71014
36 4X7R NTO 5.47667
37 2A9K NAD 5.8296
38 4KM2 ATR 6.14525
39 4XSH NAI 6.14525
40 4I3V NAD 6.15942
41 1OZH HE3 6.15942
42 1GZF NAD 6.16114
43 1GZF ADP 6.16114
44 6CC0 EWM 6.32911
45 2HJR APR 6.52174
46 1F2U ATP 6.75676
47 5L13 6ZE 6.88406
48 1XNG ATP 7.46269
49 5O3Q CMP 7.5
50 5U3B 7TD 7.6087
51 4MSG 2C6 7.8341
52 1XK9 P34 7.90698
53 4H03 NAD 7.97101
54 4R3U 3KK 7.97101
55 4R3U 3HC 7.97101
56 4WOE ADP 7.97101
57 4R38 RBF 8.57143
58 4PNE SAH 8.9404
59 2EFJ SAH 9.42029
60 5EWK P34 9.5
61 4WUP 3UF 10
62 1KPH SAH 10.8696
63 5FUB SAH 10.8696
64 5ZJ5 NAI 11.1111
65 3B82 NAD 12.6812
66 5GM1 SAH 12.6812
67 4J3L AJ5 12.8571
Pocket No.: 13; Query (leader) PDB : 1NW4; Ligand: IMH; Similar sites found with APoc: 25
This union binding pocket(no: 13) in the query (biounit: 1nw4.bio4) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 3AWJ COA 2.53623
2 2VBF TPP 2.53623
3 3AAQ ARU 2.89855
4 1IS3 LAT 2.96296
5 2Q4W FAD 3.26087
6 3QKD HI0 3.31492
7 3AYI FAD 4.34783
8 3AYI HCI 4.34783
9 1T9D PYD 4.71014
10 1T9D 1MM 4.71014
11 6DEN FAD 4.71014
12 6DEN G8A 4.71014
13 6DEN TP9 4.71014
14 1T9D P25 4.71014
15 2EW5 Y12 4.97238
16 4ITH RCM 5.07246
17 1CX4 CMP 5.07246
18 1OFD FMN 7.24638
19 1OFD AKG 7.24638
20 1R37 NAD 7.4928
21 1C1L GAL BGC 8.0292
22 3BW2 FMN 8.94309
23 2BEK ATP 11.284
24 3ITJ FAD 13.0435
25 4NG2 OHN 19.469
Pocket No.: 14; Query (leader) PDB : 1NW4; Ligand: IMH; Similar sites found with APoc: 9
This union binding pocket(no: 14) in the query (biounit: 1nw4.bio4) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 4W6Z 8ID 1.81159
2 1U72 NDP 2.68817
3 1U72 MTX 2.68817
4 2D3M COA 2.89855
5 1WG8 SAM 2.89855
6 1T90 NAD 2.89855
7 5W4W 9WG 8.69565
8 1YB5 NAP 10.5072
9 3HRD MCN 10.625
Pocket No.: 15; Query (leader) PDB : 1NW4; Ligand: IMH; Similar sites found with APoc: 6
This union binding pocket(no: 15) in the query (biounit: 1nw4.bio6) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 4HXY NDP 2.17391
2 2WTX VDO 2.17391
3 5I60 67W 2.89855
4 3WD6 GSH 4.6875
5 4CQM NAP 4.91803
6 5OJI ISN 5
Pocket No.: 16; Query (leader) PDB : 1NW4; Ligand: IMH; Similar sites found with APoc: 5
This union binding pocket(no: 16) in the query (biounit: 1nw4.bio6) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 3VZ3 NAP 1.81159
2 2AE2 PTO 2.69231
3 1XSE NDP 3.98551
4 3W8X FTK 5.07246
5 3W8X FAD 5.07246
Pocket No.: 17; Query (leader) PDB : 1NW4; Ligand: IMH; Similar sites found with APoc: 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 Sequence Similarity
Pocket No.: 18; Query (leader) PDB : 1NW4; Ligand: IMH; Similar sites found with APoc: 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 Sequence Similarity
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