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Receptor
PDB id Resolution Class Description Source Keywords
3OZG 1.99 Å EC: 2.4.2.8 CRYSTAL STRUCTURE OF PLASMODIUM FALCIPARUM HYPOXANTHINE-GUAN XANTHINE PHOSPHORIBOSYLTRANSFERASE IN COMPLEX WITH S-SERME-P HOSPHONATE PLASMODIUM FALCIPARUM FCR-3/GAMBIA HYPOXANTHINE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: ACYCLIC IMMUCILLIN PHOSPHONATES: SECOND-GENERATION INHIBITORS OF PLASMODIUM FALCIPARUM HYPOXANTHINE-GUANINE-XANTHINE PHOSPHORIBOSYLTRANSFERASE. CHEM.BIOL. V. 19 721 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:234;
B:232;
C:234;
D:234;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
POP A:233;
B:234;
C:233;
D:233;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
175.959 H2 O7 P2 O[P@@...
SSI A:232;
B:233;
C:232;
D:232;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 0.65 nM
316.25 C11 H17 N4 O5 P c1c(c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3OZG 1.99 Å EC: 2.4.2.8 CRYSTAL STRUCTURE OF PLASMODIUM FALCIPARUM HYPOXANTHINE-GUAN XANTHINE PHOSPHORIBOSYLTRANSFERASE IN COMPLEX WITH S-SERME-P HOSPHONATE PLASMODIUM FALCIPARUM FCR-3/GAMBIA HYPOXANTHINE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: ACYCLIC IMMUCILLIN PHOSPHONATES: SECOND-GENERATION INHIBITORS OF PLASMODIUM FALCIPARUM HYPOXANTHINE-GUANINE-XANTHINE PHOSPHORIBOSYLTRANSFERASE. CHEM.BIOL. V. 19 721 2012
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 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....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 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....
50% Homology Family (18)
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 6BNJ Ki = 8 nM WPG C14 H22 N6 O10 P2 c1nc2c(n1[....
15 1QK4 Kd = 61 uM IMP C10 H13 N4 O8 P c1nc2c(n1[....
16 1QK3 Kd = 7.1 uM 5GP C10 H14 N5 O8 P c1nc2c(n1[....
17 1FSG ic50 = 9.5 uM 9DG C6 H6 N4 O c1c[nH]c2c....
18 1QK5 - XMP C10 H14 N4 O9 P c1[nH+]c2c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SSI; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 SSI 1 1
2 DIH 0.402439 0.72
3 JMQ 0.4 0.733333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3OZG; Ligand: SSI; Similar sites found with APoc: 159
This union binding pocket(no: 1) in the query (biounit: 3ozg.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 3F81 STT None
2 3C3D FO1 1.2
3 2A9W UMP 1.2
4 2HNK SAH 1.25523
5 5D1R 56S 1.25523
6 3V78 ET 1.44231
7 1XX6 ADP 1.57068
8 4K6B GLU 1.86335
9 3ZEI AWH 2
10 3AY6 BGC 2
11 2CXG GLC GLC 2.04082
12 1I1N SAH 2.21239
13 3FXU TSU 2.4
14 3QTP 2PG 2.4
15 4ONC 40B 2.4
16 2WE0 UMP 2.4
17 4URF NAD 2.41935
18 1QAN SAH 2.45902
19 3VC3 C6P 2.8
20 4B2D FBP 2.8
21 1DL5 SAH 2.8
22 5AE2 FAD 2.8
23 5AE2 FYC 2.8
24 5UI2 SUC 2.8
25 6BYF CIT 2.94118
26 1R18 SAH 3.0837
27 4NAE 1GP 3.11111
28 1U3G ADP 3.1746
29 3W8X FAD 3.2
30 3W8X FTK 3.2
31 6CAM BGC 3.2
32 3A4V PYR 3.2
33 3A4V NAD 3.2
34 3PC3 P1T 3.2
35 3PNA CMP 3.24675
36 1UI0 URA 3.41463
37 2BES RES 3.48837
38 1UPF URF 3.57143
39 3MB5 SAM 3.6
40 5U19 827 3.6
41 5U19 SAH 3.6
42 2WPF WPF 3.6
43 5YB7 FAD 3.6
44 5YB7 ORN 3.6
45 2PWY SAH 3.6
46 1RRC ADP 3.6
47 2XK9 XK9 3.6
48 6C2Z P1T 3.6
49 2GK6 ADP 3.6
50 4FC7 COA 3.6
51 4FC7 NAP 3.6
52 3VOZ 04A 3.6
53 4GQY AMP 3.63636
54 1XCL SAH 3.82979
55 1T57 FMN 3.8835
56 5Y6Q FAD 4
57 4OYA 1VE 4
58 1US2 XYP XYP XYP XYP 4
59 4Z87 GDP 4
60 2BNE U5P 4.14938
61 1JG3 ADN 4.25532
62 3LN9 FLC 4.31655
63 5XH2 NPO 4.4
64 1I9G SAM 4.4
65 3AJ4 SEP 4.46429
66 1P1C SAH 4.52261
67 1O5O U5P 4.52489
68 3HVJ 705 4.52489
69 3QH2 3NM 4.52489
70 2UYN 2KT 4.65116
71 2QBU SAH 4.74138
72 1QHO MAL 4.8
73 1TLG GAL 4.8
74 3X0V FAD 4.8
75 1D6S PLP MET 4.8
76 1D6S MET PLP 4.8
77 6CI9 F3V 4.8
78 1N62 FAD 4.81928
79 3K7S R52 5.02793
80 1BCJ NGA 5.19481
81 4PPF FLC 5.2
82 3HQP FDP 5.2
83 6HKE LMR 5.2
84 6HKE MLT 5.2
85 2XKO AKG 5.2
86 5O98 NAP 5.2
87 5OF1 SAL 5.2381
88 5KBE IPH 5.24017
89 4ZOH FAD 5.35714
90 1L1Q 9DA 5.37634
91 4NBT NAD 5.41667
92 4YSW FAD 5.6
93 4YSW NAI 5.6
94 4KCT FDP 5.6
95 3SSO SAH 5.6
96 5MUA GAL 5.6
97 4IP7 FBP 5.6
98 1V97 FAD 5.6
99 1GEE NAD 5.6
100 5H2D ERG 5.6
101 1WY7 SAH 5.7971
102 5J3R GSH 5.91133
103 2YI0 YI0 6.11354
104 2PS1 PRP 6.19469
105 2PS1 ORO 6.19469
106 1U7Z PMT 6.19469
107 5UBG PRT 6.4
108 5ERG SAM 6.4
109 4HDK 13X 6.4
110 2DTX BMA 6.8
111 1GVF PGH 6.8
112 5GVR LMR 6.83761
113 5G5G FAD 6.9869
114 1P4A PCP 7.2
115 5KVA SAM 7.2
116 3K5I AIR 7.2
117 1NU4 MLA 7.2165
118 3RGQ 5P5 7.69231
119 4WQQ MAN 7.80142
120 2X2T GAL NGA 7.84314
121 1SL6 GAL NDG FUC 8.15217
122 2FXV 5GP 8.24742
123 1G8S MET 8.26087
124 5MW4 5JU 8.4
125 2JDU MFU 8.69565
126 1TLL FMN 8.8
127 5D85 P1T 8.8
128 3C3Y SAH 8.86076
129 5Y5Q DUT 9.1954
130 5GZZ GSH 9.2
131 1XTT U5P 9.72222
132 3S1S SAH 10
133 4WOH 4NP 10.241
134 3MBI HSX 10.4
135 1T3Q FAD 10.7143
136 5TCI MLI 10.8
137 4JLS 3ZE 11.8421
138 1FIQ FAD 12.3288
139 4LFL TG6 12.3457
140 1MZV AMP 12.766
141 1FFU FAD 12.8834
142 1UJP CIT 12.9151
143 1Q5H DUD 12.9252
144 3HRD FAD 13.125
145 1QB7 ADE 13.1356
146 5V8E CIT 14
147 1LH0 PRP 14.0845
148 1LH0 ORO 14.0845
149 3NRZ FAD 16.4634
150 6FCH PRP 16.8539
151 3LA3 2FT 16.8724
152 1J0D 5PA 18
153 5VJN ADE 28.3422
154 5VJN IR8 28.3422
155 5WS9 AMP 29.2
156 4P83 U5P 31.8681
157 6AR9 3L4 34
158 4P86 5GP 39.8907
159 4RHY 3QG 43.7811
Pocket No.: 2; Query (leader) PDB : 3OZG; Ligand: SSI; 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: 3ozg.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3OZG; Ligand: SSI; Similar sites found with APoc: 24
This union binding pocket(no: 3) in the query (biounit: 3ozg.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 6CDZ UMP 1.2
2 1VQW FAD 2
3 3E3U NVC 3.04569
4 4CQM NAP 3.27869
5 2W58 ADP 3.46535
6 3GGO ENO 3.6
7 3GGO NAI 3.6
8 5L2R MLA 3.6
9 4KFU ACP 3.77358
10 2J4D FAD 4
11 4CLR FDB 4
12 3VSV XYS 4
13 1HFU NAG NDG 4.4
14 5BOE PEP 4.4
15 3VYW SAM 4.4
16 3OID NDP 4.8
17 6CI9 NAP 4.8
18 4PZ6 GMP 6.4
19 2UUU FAD 6.8
20 1KSK URA 7.26496
21 1NM5 NAP 7.6
22 1NM5 NAD 7.6
23 5LOL GSH 8.83721
24 3ICS FAD 16.4
Pocket No.: 4; Query (leader) PDB : 3OZG; Ligand: SSI; 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: 3ozg.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3OZG; Ligand: SSI; Similar sites found with APoc: 33
This union binding pocket(no: 5) in the query (biounit: 3ozg.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 3O5N BR0 None
2 3NTA FAD 2.4
3 3AYI FAD 2.4
4 3AYI HCI 2.4
5 4ZUL UN1 2.4
6 4RFM 3P6 2.8
7 2E5A LAQ 2.8
8 4M37 SAH 3.2
9 3JYY PPV 3.2
10 5OVL NAP 3.2
11 4AUT FAD 3.2
12 2WSB NAD 3.6
13 1JZN BGC GAL 3.7037
14 4POO SAM 4
15 2I0K FAD 4.4
16 3SHR CMP 4.4
17 4ZAH T5K 4.8
18 3OU2 SAH 5.2
19 1WG8 SAM 5.2
20 1V2A GTS 5.2381
21 5NM7 GLY 6.4
22 2WHX ADP 7.2
23 4D7E FAD 7.6
24 3B6R CRN 8.4
25 1H5Q NAP 9.2
26 3L4N GSH 9.44882
27 2OOR TXP 10.9195
28 5BTX CMP 10.9589
29 4C2W ANP 11.5385
30 3ICR FAD 16.4
31 1RDL MMA 16.8142
32 2V92 ATP 18.3908
33 3P48 DUP 29.932
Pocket No.: 6; Query (leader) PDB : 3OZG; Ligand: SSI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3ozg.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3OZG; Ligand: SSI; Similar sites found with APoc: 9
This union binding pocket(no: 7) in the query (biounit: 3ozg.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 4ZRN UPG 3.2
2 4ZRN NAD 3.2
3 4EAX S12 3.33333
4 5ZI9 FLC 4
5 3B8X G4M 4.4
6 1SLT NDG GAL 5.22388
7 2WLG SOP 5.5814
8 4WHZ 3NL 6
9 3B5J 12D 6.99588
Pocket No.: 8; Query (leader) PDB : 3OZG; Ligand: SSI; 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: 3ozg.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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