Receptor
PDB id Resolution Class Description Source Keywords
3VI2 2.1 Å EC: 4.1.1.23 CRYSTAL STRUCTURE ANALYSIS OF PLASMODIUM FALCIPARUM OMP DECA IN COMPLEX WITH INHIBITOR HMOA PLASMODIUM FALCIPARUM OROTIDINE 5 F-MONOPHOSPHATE DECARBOXYLASE LYASE-LYASE INHIBCOMPLEX
Ref.: THE IN SILICO SCREENING AND X-RAY STRUCTURE ANALYSI INHIBITOR COMPLEX OF PLASMODIUM FALCIPARUM OROTIDIN 5'-MONOPHOSPHATE DECARBOXYLASE J.BIOCHEM. V. 152 133 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HMZ A:500;
B:600;
 Valid;
Valid;
 none;
none;
 submit data
224.21 C11 H12 O5 COc1c...
NA A:324;
B:324;
B:325;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2Q8Z 1.8 Å EC: 4.1.1.23 CRYSTAL STRUCTURE OF PLASMODIUM FALCIPARUM OROTIDINE 5'-PHOS DECARBOXYLASE COMPLEXED WITH 6-AMINO-UMP PLASMODIUM FALCIPARUM PLASMODIUM FALCIPARUM OROTIDINE 5-prime -PHOSPHATE DECARBOXYLASEUMP LYASE
Ref.: STRUCTURE-ACTIVITY RELATIONSHIPS OF C6-URIDINE DERI TARGETING PLASMODIA OROTIDINE MONOPHOSPHATE DECARBO J.MED.CHEM. V. 51 439 2008
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3VI2 - HMZ C11 H12 O5 COc1ccc(c(....
2 3S9Y Ki = 16.6 uM FNU C9 H13 F N3 O9 P C([C@@H]1[....
3 2Q8Z Ki = 2.1 uM NUP C9 H14 N3 O9 P C1=C(N(C(=....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2FFC - U5P C9 H13 N2 O9 P C1=CN(C(=O....
2 3VI2 - HMZ C11 H12 O5 COc1ccc(c(....
3 3S9Y Ki = 16.6 uM FNU C9 H13 F N3 O9 P C([C@@H]1[....
4 2Q8Z Ki = 2.1 uM NUP C9 H14 N3 O9 P C1=C(N(C(=....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2FFC - U5P C9 H13 N2 O9 P C1=CN(C(=O....
2 3VI2 - HMZ C11 H12 O5 COc1ccc(c(....
3 3S9Y Ki = 16.6 uM FNU C9 H13 F N3 O9 P C([C@@H]1[....
4 2Q8Z Ki = 2.1 uM NUP C9 H14 N3 O9 P C1=C(N(C(=....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: HMZ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 HMZ 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: HMZ; Similar ligands found: 150
No: Ligand Similarity coefficient
1 AJ1 0.9255
2 CX4 0.9204
3 4EU 0.9176
4 AJG 0.9174
5 856 0.9142
6 J1K 0.9138
7 RPN 0.9131
8 QTG 0.9117
9 A05 0.9096
10 FCW 0.9095
11 109 0.9088
12 3SU 0.9087
13 D1Y 0.9080
14 1FE 0.9065
15 3IB 0.9049
16 AZY 0.9048
17 3NM 0.9047
18 3TC 0.9026
19 JVD 0.9025
20 KU1 0.9023
21 3G3 0.9022
22 TRP 0.9013
23 ET0 0.9006
24 4YZ 0.9006
25 52F 0.9001
26 0K7 0.8999
27 K82 0.8998
28 Y3L 0.8998
29 FT6 0.8987
30 ENG 0.8985
31 27K 0.8974
32 36M 0.8969
33 EV3 0.8954
34 EYY 0.8950
35 96Z 0.8950
36 9VQ 0.8944
37 CUT 0.8936
38 Z79 0.8936
39 1BW 0.8935
40 NFZ 0.8924
41 M25 0.8911
42 B15 0.8906
43 8YH 0.8904
44 PYU 0.8888
45 I2E 0.8887
46 CUH 0.8887
47 TBL 0.8885
48 NAL 0.8884
49 RYJ 0.8884
50 1SF 0.8879
51 250 0.8877
52 QIV 0.8871
53 DVK 0.8870
54 8OE 0.8870
55 IOP 0.8867
56 8OB 0.8856
57 4Z1 0.8854
58 NIF 0.8853
59 UN9 0.8853
60 P93 0.8848
61 AMR 0.8845
62 KYN 0.8841
63 7PJ 0.8840
64 A7Q 0.8840
65 EP1 0.8837
66 HH6 0.8830
67 22F 0.8827
68 8EQ 0.8825
69 1HR 0.8822
70 B2E 0.8822
71 AP6 0.8820
72 J4K 0.8819
73 3W1 0.8806
74 H35 0.8806
75 RV1 0.8803
76 1AJ 0.8794
77 HA6 0.8791
78 7ZO 0.8791
79 ZIP 0.8788
80 YE7 0.8777
81 4AU 0.8769
82 0OY 0.8768
83 HS6 0.8765
84 8RK 0.8754
85 6XC 0.8747
86 JHY 0.8746
87 KLV 0.8734
88 9AG 0.8733
89 RZ0 0.8723
90 S46 0.8721
91 DDC 0.8719
92 HNM 0.8718
93 108 0.8715
94 TR7 0.8712
95 LIG 0.8712
96 NIY 0.8711
97 NGS 0.8710
98 JW8 0.8708
99 27M 0.8706
100 3VR 0.8705
101 5ER 0.8705
102 A6W 0.8705
103 4QY 0.8703
104 9BF 0.8700
105 6JO 0.8699
106 E9P 0.8695
107 TPM 0.8693
108 TJM 0.8689
109 TCR 0.8689
110 C0V 0.8687
111 BZM 0.8684
112 BXS 0.8673
113 YE6 0.8667
114 1OH 0.8666
115 9VZ 0.8665
116 S7P 0.8663
117 TQL 0.8663
118 3IL 0.8661
119 5WT 0.8652
120 RCV 0.8652
121 5TO 0.8651
122 MUX 0.8648
123 FZ3 0.8647
124 S0F 0.8647
125 W1G 0.8644
126 F6R 0.8643
127 T07 0.8640
128 7VF 0.8630
129 5WN 0.8625
130 MD6 0.8624
131 FNT 0.8623
132 FZ0 0.8621
133 Q8G 0.8620
134 5NR 0.8619
135 IAG 0.8612
136 PV4 0.8611
137 ML1 0.8607
138 AGP 0.8600
139 ALJ 0.8599
140 SN0 0.8598
141 47V 0.8597
142 SCE 0.8585
143 57D 0.8584
144 JTF 0.8580
145 6FG 0.8580
146 M9N 0.8579
147 SU9 0.8546
148 5WS 0.8535
149 FT3 0.8526
150 JF5 0.8523
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2Q8Z; Ligand: NUP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2q8z.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2Q8Z; Ligand: NUP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2q8z.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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