Receptor
PDB id Resolution Class Description Source Keywords
1PZF 2.2 Å EC: 1.1.1.27 T.GONDII LDH1 TERNARY COMPLEX WITH APAD+ AND OXALATE TOXOPLASMA GONDII APAD ROSSMANN FOLD TETRAMER APICOMPLEXA OXIDOREDUCTASE
Ref.: STRUCTURE OF TOXOPLASMA GONDII LDH1: ACTIVE-SITE DIFFERENCES FROM HUMAN LACTATE DEHYDROGENASES AND THE STRUCTURAL BASIS FOR EFFICIENT APAD+ USE. BIOCHEMISTRY V. 43 879 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A3D A:401;
B:403;
C:405;
D:407;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
662.437 C22 H28 N6 O14 P2 CC(=O...
OXL A:402;
B:404;
C:406;
D:408;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
88.019 C2 O4 C(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1PZG 1.6 Å EC: 1.1.1.27 T.GONDII LDH1 COMPLEXED WITH APAD AND SULFATE AT 1.6 ANGSTRO TOXOPLASMA GONDII APICOMPLEXA APAD TETRAMER ROSSMANN FOLD OXIDOREDUCTASE
Ref.: STRUCTURE OF TOXOPLASMA GONDII LDH1: ACTIVE-SITE DI FROM HUMAN LACTATE DEHYDROGENASES AND THE STRUCTURA FOR EFFICIENT APAD+ USE. BIOCHEMISTRY V. 43 879 2004
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 1PZG Ki = 25 mM A3D C22 H28 N6 O14 P2 CC(=O)c1cc....
2 1PZH - OXL C2 O4 C(=O)(C(=O....
3 1PZF - OXL C2 O4 C(=O)(C(=O....
70% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 4PLT - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
2 4PLY - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
3 4PLW - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
4 4PLV - 2OP C3 H6 O3 C[C@@H](C(....
5 4PLH - OXM C2 H3 N O3 C(=O)(C(=O....
6 1T24 ic50 = 0.65 uM OXQ C3 H2 N2 O4 c1(c(non1)....
7 1U5A - BIK C11 H8 O4 c1cc(cc2c1....
8 1CET Ki = 1.3 mM CLQ C18 H26 Cl N3 CCN(CC)CCC....
9 1U4S - BIH C10 H8 O6 S2 c1cc(cc2c1....
10 4PLZ - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
11 1T2D - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
12 1T25 ic50 = 1.1 uM GAG C4 H3 N O4 c1c(c(no1)....
13 1T26 ic50 = 0.14 uM GBD C3 H2 N2 O3 S c1(c(nsn1)....
14 2A94 - AP0 C22 H32 N6 O14 P2 CC(C1=CN(C....
15 1LDG - OXM C2 H3 N O3 C(=O)(C(=O....
16 1T2C - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
17 1U4O - NDD C12 H8 O4 c1cc(cc2c1....
18 1XIV - RB2 C10 H20 Cl N O5 COC(C1CC(C....
19 1T2E - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
20 1OC4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
21 2AA3 - AP0 C22 H32 N6 O14 P2 CC(C1=CN(C....
22 2A92 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
23 4PLC - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
24 4PLF - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
25 4PLG - OXM C2 H3 N O3 C(=O)(C(=O....
26 1PZG Ki = 25 mM A3D C22 H28 N6 O14 P2 CC(=O)c1cc....
27 1PZH - OXL C2 O4 C(=O)(C(=O....
28 1PZF - OXL C2 O4 C(=O)(C(=O....
29 2HJR - CIT C6 H8 O7 C(C(=O)O)C....
30 1UXG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
31 1SOW - OXL C2 O4 C(=O)(C(=O....
50% Homology Family (73)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4PLT - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
2 4PLY - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
3 4PLW - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
4 4PLV - 2OP C3 H6 O3 C[C@@H](C(....
5 4PLH - OXM C2 H3 N O3 C(=O)(C(=O....
6 2V7P - OXM C2 H3 N O3 C(=O)(C(=O....
7 3VPH - FBP C6 H14 O12 P2 C([C@@H]1[....
8 1V6A - TRE C12 H22 O11 C([C@@H]1[....
9 1U4S - BIH C10 H8 O6 S2 c1cc(cc2c1....
10 4PLZ - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
11 1T2D - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
12 1T25 ic50 = 1.1 uM GAG C4 H3 N O4 c1c(c(no1)....
13 1T26 ic50 = 0.14 uM GBD C3 H2 N2 O3 S c1(c(nsn1)....
14 2A94 - AP0 C22 H32 N6 O14 P2 CC(C1=CN(C....
15 1LDG - OXM C2 H3 N O3 C(=O)(C(=O....
16 1T2C - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
17 1U4O - NDD C12 H8 O4 c1cc(cc2c1....
18 1XIV - RB2 C10 H20 Cl N O5 COC(C1CC(C....
19 1T2E - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
20 1OC4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
21 1A5Z - FBP C6 H14 O12 P2 C([C@@H]1[....
22 4ZVV ic50 = 0.003 uM GN0 C25 H23 Cl N2 O3 S2 c1ccc(c(c1....
23 4AJH Kd = 210 uM 2B4 C9 H7 Br O5 c1cc(ccc1O....
24 4RLS ic50 = 0.36 uM 49C C19 H15 Cl O3 S c1ccc2c(c1....
25 4QO8 Kd = 1.8 uM 36U C18 H13 Cl3 O2 S c1ccc(c(c1....
26 4AJ4 Kd = 130 uM VAB C14 H14 N2 O3 S2 C=CCSc1nc2....
27 4I8X Kd = 2300 uM 6P3 C12 H9 N O2 c1ccc(cc1)....
28 5W8L ic50 = 0.032 uM 9YA C30 H26 N4 O4 S2 c1ccc(cc1)....
29 4AJN Kd = 0.069 uM 88V C24 H26 N4 O6 S Cc1nc2ccc(....
30 4M49 Kd = 5 uM 22Y C19 H17 Cl N4 O2 C[C@H](c1c....
31 1I10 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
32 4I9N Kd = 360 uM 1E6 C18 H19 Cl N2 O7 S COc1cc(c(c....
33 4AJK Kd = 770 uM 88S C12 H14 N4 O2 S Cc1nc2ccc(....
34 5ES3 - OXM C2 H3 N O3 C(=O)(C(=O....
35 4AJ2 - MLI C3 H2 O4 C(C(=O)[O-....
36 4AJJ Kd = 280 uM 88R C12 H14 O6 COc1ccc(cc....
37 4AL4 Kd = 0.13 uM W7E C24 H26 N4 O7 S Cc1nc2ccc(....
38 5IXS ic50 = 0.042 uM 6EY C21 H16 Cl N O3 S2 c1ccc(c(c1....
39 4AJI Kd = 280 uM 88R C12 H14 O6 COc1ccc(cc....
40 3H3F - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
41 4AJO Kd = 0.093 uM 88N C25 H27 N3 O6 S Cc1nc2ccc(....
42 4JNK Kd = 5.1 uM ZHK C20 H15 Cl2 N5 O4 S2 C[C@H](C(=....
43 4AJL Kd = 160 uM 88W C14 H18 N4 O2 S CCNC(=O)NC....
44 5NQB Ki = 27 mM MLI C3 H2 O4 C(C(=O)[O-....
45 5NQQ Ki = 2.3 mM OAA C4 H3 O5 C(C(=O)C(=....
46 4I9U Kd = 137 uM 1E7 C15 H13 Cl N2 O4 S COc1ccc(cc....
47 4AJ1 Kd = 770 uM AJ1 C10 H11 N3 O S CC(=O)Nc1c....
48 1HYE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
49 1GUZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
50 4PLF - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
51 4PLG - OXM C2 H3 N O3 C(=O)(C(=O....
52 1LLD - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
53 1LTH - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
54 5ZI4 - OAA C4 H3 O5 C(C(=O)C(=....
55 5ZI2 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
56 1PZH - OXL C2 O4 C(=O)(C(=O....
57 1PZF - OXL C2 O4 C(=O)(C(=O....
58 1LDM - OXM C2 H3 N O3 C(=O)(C(=O....
59 1EZ4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
60 6CEP - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
61 1I0Z - OXM C2 H3 N O3 C(=O)(C(=O....
62 1EMD - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
63 1IB6 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
64 5KKA Ki = 34 nM 6V0 C21 H29 N7 O14 P2 c1nc(c2c(n....
65 2CMD - CIT C6 H8 O7 C(C(=O)O)C....
66 1IE3 Ki = 56 mM PYR C3 H4 O3 CC(=O)C(=O....
67 1MLD - CIT C6 H8 O7 C(C(=O)O)C....
68 1UXK - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
69 1UR5 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
70 1GUY - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
71 1UXI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
72 1UXG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
73 1O6Z - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: A3D; Similar ligands found: 224
No: Ligand ECFP6 Tc MDL keys Tc
1 A3D 1 1
2 NAD 0.872727 0.986111
3 NA0 0.815126 0.986301
4 DND 0.752212 0.959459
5 NXX 0.752212 0.959459
6 AMP NAD 0.745763 0.958904
7 N01 0.741667 0.986111
8 NAE 0.723577 0.972973
9 NAQ 0.717742 0.947368
10 NHD 0.716667 0.958904
11 NAP 0.712 0.972603
12 ZID 0.712 0.972603
13 TAP 0.692913 0.909091
14 NFD 0.691057 0.934211
15 NDE 0.679389 0.959459
16 NDC 0.656716 0.922078
17 CNA 0.606299 0.959459
18 NAJ 0.59375 0.958904
19 NDO 0.589552 0.945946
20 A2D 0.566038 0.945205
21 ADP 0.564815 0.918919
22 BA3 0.555556 0.945205
23 M33 0.554545 0.932432
24 ADP PO3 0.553571 0.944444
25 AP5 0.550459 0.945205
26 B4P 0.550459 0.945205
27 ACP 0.54955 0.894737
28 DAL AMP 0.547009 0.958904
29 AN2 0.545455 0.906667
30 AT4 0.545455 0.883117
31 GAP 0.54386 0.92
32 NBP 0.542857 0.910256
33 OOB 0.542373 0.958904
34 OAD 0.541667 0.945946
35 CA0 0.540541 0.92
36 8ID 0.538462 0.910256
37 HEJ 0.535714 0.918919
38 ATP 0.535714 0.918919
39 ALF ADP 0.534483 0.871795
40 ADP ALF 0.534483 0.871795
41 3OD 0.532787 0.945946
42 AQP 0.530973 0.918919
43 5FA 0.530973 0.918919
44 AR6 0.530973 0.918919
45 APR 0.530973 0.918919
46 ACQ 0.530435 0.894737
47 VO4 ADP 0.529915 0.932432
48 ADP VO4 0.529915 0.932432
49 9X8 0.528926 0.896104
50 AD9 0.526316 0.894737
51 SAP 0.526316 0.871795
52 AGS 0.526316 0.871795
53 5AL 0.525862 0.958904
54 PAJ 0.525 0.886076
55 DQV 0.523438 0.958904
56 ABM 0.522936 0.918919
57 00A 0.520661 0.909091
58 DLL 0.520661 0.958904
59 B5M 0.52 0.946667
60 PRX 0.517544 0.894737
61 ANP 0.517241 0.894737
62 6YZ 0.516949 0.894737
63 8QN 0.516667 0.958904
64 ADP BMA 0.516393 0.92
65 ADX 0.513274 0.829268
66 A1R 0.512397 0.860759
67 WAQ 0.512195 0.884615
68 B5V 0.512195 0.933333
69 9SN 0.512 0.897436
70 AMP DBH 0.511811 0.894737
71 A 0.509259 0.917808
72 AMP 0.509259 0.917808
73 50T 0.508772 0.881579
74 ATF 0.508475 0.883117
75 1ZZ 0.508065 0.864198
76 SON 0.504425 0.907895
77 SRP 0.504202 0.907895
78 3UK 0.504065 0.945946
79 MYR AMP 0.504 0.864198
80 PR8 0.5 0.851852
81 A3R 0.5 0.860759
82 NJP 0.49635 0.946667
83 NGD 0.496296 0.910256
84 AHZ 0.496183 0.864198
85 ATP A A A 0.496063 0.958333
86 B5Y 0.496063 0.946667
87 FA5 0.496063 0.933333
88 PTJ 0.496 0.897436
89 TXA 0.496 0.933333
90 A22 0.495868 0.932432
91 NAJ PZO 0.492857 0.897436
92 APC 0.491379 0.883117
93 9JJ 0.490566 0.8875
94 TYR AMP 0.488372 0.921053
95 AMO 0.487805 0.907895
96 ADQ 0.487805 0.92
97 4AD 0.487805 0.921053
98 A12 0.486726 0.883117
99 AP2 0.486726 0.883117
100 F2R 0.485507 0.821429
101 AF3 ADP 3PG 0.485075 0.8625
102 LAQ 0.484848 0.841463
103 YAP 0.484375 0.921053
104 ME8 0.484127 0.864198
105 FYA 0.484127 0.906667
106 AHX 0.483871 0.873418
107 48N 0.481203 0.897436
108 LPA AMP 0.481203 0.841463
109 AFH 0.480916 0.8625
110 GA7 0.480916 0.907895
111 9ZA 0.479675 0.909091
112 5SV 0.479675 0.85
113 9ZD 0.479675 0.909091
114 TAT 0.478992 0.883117
115 T99 0.478992 0.883117
116 NAX 0.477612 0.875
117 TXD 0.477612 0.909091
118 SRA 0.477477 0.87013
119 LAD 0.47619 0.8625
120 A A 0.47619 0.945205
121 AU1 0.474138 0.894737
122 OMR 0.474074 0.853659
123 TXE 0.474074 0.909091
124 G3A 0.473282 0.897436
125 NB8 0.472441 0.873418
126 BIS 0.472441 0.860759
127 4TA 0.471429 0.876543
128 139 0.471014 0.875
129 G5P 0.469697 0.897436
130 AR6 AR6 0.469697 0.945205
131 ARG AMP 0.469697 0.831325
132 4UU 0.469697 0.921053
133 25L 0.46875 0.932432
134 25A 0.467742 0.945205
135 NAI 0.466667 0.909091
136 6V0 0.466667 0.897436
137 GTA 0.466165 0.911392
138 4UV 0.465649 0.921053
139 IOT 0.463768 0.811765
140 TYM 0.463235 0.933333
141 ADV 0.462185 0.883117
142 RBY 0.462185 0.883117
143 T5A 0.460432 0.865854
144 AP0 0.459854 0.897436
145 MAP 0.459677 0.871795
146 NAJ PYZ 0.458904 0.853659
147 XAH 0.458015 0.841463
148 DZD 0.457746 0.886076
149 4UW 0.455882 0.910256
150 M24 0.455172 0.875
151 80F 0.454545 0.843373
152 COD 0.450704 0.813953
153 EAD 0.449664 0.898734
154 4TC 0.449275 0.897436
155 YLP 0.448529 0.843373
156 BT5 0.447552 0.811765
157 A4P 0.446043 0.823529
158 UP5 0.445255 0.921053
159 ADJ 0.439716 0.831325
160 YLC 0.438849 0.864198
161 YLB 0.438849 0.843373
162 PAP 0.438017 0.905405
163 P1H 0.437909 0.876543
164 TSB 0.436508 0.821429
165 AOC 0.434783 0.8
166 Z5A 0.433333 0.845238
167 5AS 0.432203 0.781609
168 A G 0.430556 0.909091
169 G A A A 0.430556 0.897436
170 LMS 0.429825 0.807229
171 2A5 0.429752 0.846154
172 52H 0.428571 0.802326
173 54H 0.428571 0.811765
174 VMS 0.428571 0.811765
175 U A G G 0.427586 0.909091
176 9K8 0.427481 0.755556
177 6AD 0.427419 0.8625
178 AYB 0.426573 0.833333
179 7MD 0.426471 0.841463
180 ATR 0.42623 0.891892
181 A5A 0.424 0.831325
182 FB0 0.423077 0.786517
183 G5A 0.422764 0.781609
184 NMN 0.421053 0.863014
185 YLA 0.41958 0.821429
186 DSZ 0.418605 0.781609
187 7MC 0.41844 0.843373
188 UPA 0.41844 0.909091
189 8PZ 0.41791 0.802326
190 FDA 0.417722 0.835294
191 NCN 0.417391 0.794521
192 JB6 0.416667 0.884615
193 YLY 0.416107 0.833333
194 NVA LMS 0.415385 0.795455
195 7D3 0.415254 0.833333
196 6FA 0.415094 0.865854
197 53H 0.414062 0.802326
198 8X1 0.414062 0.755556
199 ODP 0.413793 0.910256
200 TAD 0.413043 0.8625
201 PO4 PO4 A A A A PO4 0.412214 0.930556
202 A A A 0.412214 0.906667
203 U A 0.412162 0.934211
204 BTX 0.410959 0.821429
205 SSA 0.409449 0.781609
206 P5A 0.409091 0.747253
207 N0B 0.407895 0.843373
208 LSS 0.407692 0.784091
209 A2R 0.40625 0.906667
210 YSA 0.404412 0.802326
211 5CA 0.403101 0.781609
212 7D4 0.401639 0.833333
213 ITT 0.401639 0.866667
214 AV2 0.401575 0.844156
215 NA7 0.401515 0.883117
216 LEU LMS 0.401515 0.795455
217 SFD 0.401235 0.755319
218 FAS 0.401235 0.876543
219 FAD 0.401235 0.876543
220 5CD 0.4 0.783784
221 A3P 0.4 0.917808
222 HFD 0.4 0.871795
223 FNK 0.4 0.806818
224 AVV 0.4 0.85
Ligand no: 2; Ligand: OXL; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 OXL 1 1
2 MLI 0.416667 0.642857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1PZG; Ligand: A3D; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 1pzg.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 5NUE NAD 19.3353
2 5NUF NAD 19.3353
3 1O6Z NAD 49.835
Pocket No.: 2; Query (leader) PDB : 1PZG; Ligand: A3D; 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: 1pzg.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1PZG; Ligand: A3D; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1pzg.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1PZG; Ligand: A3D; 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: 1pzg.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
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