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Receptor
PDB id Resolution Class Description Source Keywords
5LLT 2.2 Å EC: 2.7.7.18 PLASMODIUM FALCIPARUM NICOTINIC ACID MONONUCLEOTIDE ADENYLYLTRANSFERASE COMPLEXED WITH NAAD PLASMODIUM FALCIPARUM (ISOLATE 3D7) NICOTINIC ACID MONONUCLEOTIDE ADENYLYLTRANSFERASE NAMNAT PCRYSTALLOGRAPHY PLASMODIUM FALCIPARUM DRUG TARGET MALARIMETABOLISM TRANSFERASE
Ref.: STRUCTURAL AND FUNCTIONAL CHARACTERIZATION OF PLASM FALCIPARUM NICOTINIC ACID MONONUCLEOTIDE ADENYLYLTRANSFERASE. J. MOL. BIOL. V. 428 4946 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PEG A:302;
B:302;
Invalid;
Invalid;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
EDO A:304;
B:305;
B:306;
A:303;
A:307;
A:305;
B:303;
A:306;
B:304;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
DND A:301;
B:301;
Valid;
Valid;
none;
none;
submit data
665.418 C21 H27 N6 O15 P2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5LLT 2.2 Å EC: 2.7.7.18 PLASMODIUM FALCIPARUM NICOTINIC ACID MONONUCLEOTIDE ADENYLYLTRANSFERASE COMPLEXED WITH NAAD PLASMODIUM FALCIPARUM (ISOLATE 3D7) NICOTINIC ACID MONONUCLEOTIDE ADENYLYLTRANSFERASE NAMNAT PCRYSTALLOGRAPHY PLASMODIUM FALCIPARUM DRUG TARGET MALARIMETABOLISM TRANSFERASE
Ref.: STRUCTURAL AND FUNCTIONAL CHARACTERIZATION OF PLASM FALCIPARUM NICOTINIC ACID MONONUCLEOTIDE ADENYLYLTRANSFERASE. J. MOL. BIOL. V. 428 4946 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5LLT - DND C21 H27 N6 O15 P2 c1cc(c[n+]....
2 5LM3 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5LLT - DND C21 H27 N6 O15 P2 c1cc(c[n+]....
2 5LM3 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5LLT - DND C21 H27 N6 O15 P2 c1cc(c[n+]....
2 5LM3 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DND; Similar ligands found: 271
No: Ligand ECFP6 Tc MDL keys Tc
1 DND 1 1
2 NXX 1 1
3 NAD 0.765766 0.972603
4 A3D 0.752212 0.959459
5 AMP NAD 0.689655 0.972603
6 A2D 0.659574 0.958904
7 CNA 0.644068 0.972973
8 BA3 0.628866 0.958904
9 B4P 0.622449 0.958904
10 AP5 0.622449 0.958904
11 NHD 0.619835 0.945946
12 ZID 0.619048 0.959459
13 NAP 0.619048 0.959459
14 AR6 0.613861 0.958904
15 APR 0.613861 0.958904
16 NAQ 0.611111 0.910256
17 NA0 0.609375 0.946667
18 ADP 0.606061 0.932432
19 ATP 0.60396 0.932432
20 HEJ 0.60396 0.932432
21 NAE 0.603175 0.934211
22 TAP 0.601562 0.897436
23 AN2 0.6 0.92
24 AT4 0.6 0.896104
25 AQP 0.598039 0.932432
26 5FA 0.598039 0.932432
27 NFD 0.596774 0.922078
28 8ID 0.596639 0.923077
29 CA0 0.594059 0.959459
30 M33 0.594059 0.92
31 OOB 0.592593 0.972603
32 AGS 0.592233 0.884615
33 SAP 0.592233 0.884615
34 AD9 0.592233 0.907895
35 N01 0.592 0.945946
36 OAD 0.590909 0.959459
37 ACP 0.588235 0.907895
38 A1R 0.587156 0.873418
39 DQV 0.581197 0.972603
40 3OD 0.580357 0.959459
41 NDE 0.578947 0.946667
42 A3R 0.572727 0.873418
43 WAQ 0.571429 0.897436
44 NDC 0.57037 0.910256
45 A22 0.568807 0.945946
46 DLL 0.567568 0.972603
47 00A 0.567568 0.922078
48 ACQ 0.566038 0.907895
49 ANP 0.566038 0.907895
50 ADX 0.563107 0.841463
51 9X8 0.5625 0.909091
52 A 0.561224 0.905405
53 AMP 0.561224 0.905405
54 NGD 0.560976 0.923077
55 5AL 0.560748 0.945946
56 ABM 0.56 0.881579
57 NJP 0.56 0.96
58 50T 0.557692 0.894737
59 ATF 0.555556 0.896104
60 PRX 0.552381 0.858974
61 NAJ 0.552 0.945946
62 6YZ 0.550459 0.907895
63 SRP 0.550459 0.921053
64 3UK 0.548673 0.959459
65 4AD 0.544643 0.96
66 AMO 0.544643 0.946667
67 ADQ 0.544643 0.959459
68 B5V 0.54386 0.946667
69 9SN 0.543103 0.910256
70 NAX 0.540984 0.8875
71 FYA 0.53913 0.894737
72 1ZZ 0.53913 0.853659
73 SON 0.538462 0.921053
74 B5M 0.538462 0.934211
75 FA5 0.538462 0.946667
76 GAP 0.537037 0.933333
77 TXE 0.536585 0.922078
78 8QN 0.535714 0.945946
79 F2R 0.535433 0.855422
80 AP2 0.533981 0.896104
81 A12 0.533981 0.896104
82 9JJ 0.533784 0.9
83 48N 0.532787 0.910256
84 PAJ 0.530973 0.898734
85 PR8 0.530435 0.864198
86 NCN 0.53 0.808219
87 TXD 0.528455 0.922078
88 6V0 0.528455 0.910256
89 NAI 0.528455 0.922078
90 AHX 0.526316 0.886076
91 BIS 0.525862 0.873418
92 TXA 0.525862 0.946667
93 YAP 0.525424 0.934211
94 G3A 0.525 0.910256
95 SRA 0.524752 0.858974
96 OMR 0.524194 0.865854
97 APC 0.523364 0.896104
98 TAT 0.522936 0.896104
99 T99 0.522936 0.896104
100 25L 0.521368 0.945946
101 G5P 0.520661 0.910256
102 AU1 0.518868 0.907895
103 LAD 0.517241 0.875
104 ME8 0.512821 0.853659
105 NB8 0.512821 0.910256
106 PTJ 0.512821 0.886076
107 B5Y 0.512605 0.934211
108 LAQ 0.512195 0.853659
109 80F 0.51145 0.878049
110 5SV 0.508772 0.817073
111 9ZD 0.508772 0.897436
112 25A 0.508772 0.932432
113 9ZA 0.508772 0.897436
114 139 0.507812 0.8875
115 RBY 0.504587 0.921053
116 ADP PO3 0.504587 0.931507
117 ADV 0.504587 0.921053
118 GTA 0.504065 0.9
119 NDO 0.503704 0.933333
120 EAD 0.50365 0.8875
121 ALF ADP 0.5 0.860759
122 DAL AMP 0.5 0.945946
123 ADP ALF 0.5 0.860759
124 IOT 0.5 0.823529
125 TYM 0.5 0.946667
126 T5A 0.496124 0.855422
127 AP0 0.496063 0.886076
128 4UU 0.495935 0.934211
129 AFH 0.495935 0.898734
130 XAH 0.495868 0.831325
131 A4P 0.492188 0.835294
132 UP5 0.492063 0.934211
133 4UV 0.491803 0.934211
134 MAP 0.486957 0.884615
135 COD 0.484848 0.804598
136 ADJ 0.484615 0.865854
137 GA7 0.483871 0.896104
138 VO4 ADP 0.482456 0.92
139 ADP VO4 0.482456 0.92
140 DZD 0.481203 0.898734
141 BT5 0.481203 0.823529
142 4UW 0.480315 0.898734
143 TYR AMP 0.479675 0.934211
144 M24 0.477941 0.8875
145 AOC 0.47619 0.789474
146 4TC 0.472868 0.910256
147 YLP 0.472441 0.833333
148 7MD 0.472 0.876543
149 NBP 0.471429 0.898734
150 LMS 0.471154 0.797619
151 MYR AMP 0.471074 0.853659
152 P1H 0.468531 0.865854
153 AMP DBH 0.467742 0.933333
154 A A 0.466667 0.932432
155 ODP 0.466165 0.923077
156 DSZ 0.466102 0.813953
157 A2R 0.465517 0.945946
158 PAP 0.464286 0.918919
159 ATP A A A 0.463415 0.945205
160 NAJ PZO 0.463235 0.886076
161 YLA 0.462121 0.833333
162 YLC 0.461538 0.853659
163 YLB 0.461538 0.833333
164 8X1 0.461538 0.747253
165 NMN 0.461538 0.851351
166 ARG AMP 0.460317 0.843373
167 G5A 0.460177 0.772727
168 5AS 0.458716 0.752809
169 NA7 0.458333 0.896104
170 ADP BMA 0.458333 0.959459
171 AVV 0.457627 0.8625
172 2A5 0.455357 0.858974
173 P5A 0.454545 0.73913
174 VMS 0.452991 0.781609
175 54H 0.452991 0.781609
176 ATR 0.451327 0.905405
177 7D4 0.45045 0.846154
178 ITT 0.45045 0.88
179 UPA 0.450382 0.922078
180 LPA AMP 0.449612 0.853659
181 TSB 0.449153 0.811765
182 A5A 0.448276 0.8
183 AYB 0.447761 0.823529
184 HFD 0.447368 0.884615
185 TAD 0.445312 0.875
186 SSA 0.444444 0.793103
187 6FA 0.442953 0.855422
188 GSU 0.442623 0.793103
189 FB0 0.442177 0.777778
190 AHZ 0.44186 0.853659
191 NSS 0.441667 0.813953
192 0WD 0.441176 0.910256
193 BTX 0.441176 0.811765
194 52H 0.440678 0.772727
195 7D3 0.440367 0.846154
196 5CD 0.44 0.773333
197 8PZ 0.44 0.813953
198 6AD 0.439655 0.851852
199 7MC 0.439394 0.855422
200 9K8 0.439024 0.747253
201 JB6 0.439024 0.873418
202 XYA 0.438776 0.810811
203 RAB 0.438776 0.810811
204 ADN 0.438776 0.810811
205 NVA LMS 0.438017 0.766667
206 5CA 0.436975 0.793103
207 53H 0.436975 0.772727
208 N0B 0.43662 0.855422
209 YSA 0.436508 0.793103
210 A3P 0.436364 0.905405
211 FDA 0.436242 0.825581
212 YLY 0.435714 0.823529
213 LEU LMS 0.434426 0.766667
214 4YB 0.434109 0.795455
215 AF3 ADP 3PG 0.431818 0.875
216 3AT 0.431034 0.906667
217 5N5 0.43 0.786667
218 LSS 0.429752 0.755556
219 NPW 0.42963 0.876543
220 NAJ PYZ 0.429577 0.843373
221 SFD 0.427632 0.747368
222 FAS 0.427632 0.865854
223 FAD 0.427632 0.865854
224 PPS 0.42735 0.819277
225 EP4 0.427184 0.725
226 AR6 AR6 0.426357 0.958904
227 FNK 0.425806 0.797753
228 A4D 0.425743 0.786667
229 DTA 0.423077 0.779221
230 P5F 0.42236 0.858824
231 649 0.421053 0.758242
232 WSA 0.421053 0.802326
233 5X8 0.421053 0.779221
234 3AM 0.420561 0.866667
235 A G 0.42029 0.897436
236 G A A A 0.42029 0.886076
237 4TA 0.42029 0.843373
238 KAA 0.419355 0.747253
239 NDP 0.419118 0.910256
240 MTA 0.419048 0.74359
241 U A G G 0.417266 0.897436
242 F2N 0.417178 0.806818
243 TXP 0.416058 0.910256
244 NZQ 0.416058 0.898734
245 7D5 0.415094 0.820513
246 ARU 0.414634 0.807229
247 6RE 0.412844 0.731707
248 AV2 0.411765 0.857143
249 A A A 0.41129 0.894737
250 3DH 0.411215 0.74359
251 A2P 0.410714 0.891892
252 M2T 0.409524 0.728395
253 SFG 0.408696 0.766234
254 62F 0.407643 0.853659
255 8Q2 0.407407 0.786517
256 DTP 0.40678 0.846154
257 FA9 0.406061 0.855422
258 PUA 0.405594 0.875
259 J7C 0.405405 0.719512
260 A3N 0.405405 0.75641
261 FAY 0.405063 0.876543
262 1DG 0.40411 0.910256
263 DG1 0.40411 0.910256
264 ZAS 0.40367 0.759494
265 RFL 0.402516 0.835294
266 SA8 0.401709 0.722892
267 A5D 0.401709 0.779221
268 U A 0.401408 0.922078
269 SCO 0.401361 0.816092
270 CMX 0.401361 0.816092
271 XNP 0.4 0.864198
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5LLT; Ligand: DND; Similar sites found with APoc: 107
This union binding pocket(no: 1) in the query (biounit: 5llt.bio2) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 2BS5 BGC GAL FUC None
2 4USI AKG None
3 5CLO NS8 None
4 3O5N BR0 None
5 4FHT DHB None
6 5C8W PCG None
7 4UBS DIF 0.938967
8 5EPO TUD 0.938967
9 2HW1 FRU 1.40845
10 4Q9N 0WE 1.87793
11 3COW 52H 2.34742
12 3H4L ANP 2.34742
13 5N5U AMP 2.34742
14 3SUC ATP 2.34742
15 4KBA 1QM 2.34742
16 2J5V RGP 2.34742
17 1Y7P RIP 2.8169
18 1R6U TYM 2.8169
19 1R6T TYM 2.8169
20 4LIK CIT 2.8169
21 1PFY MSP 2.8169
22 3LXN MI1 2.8169
23 3D36 ADP 2.86885
24 1V47 ADX 3.28639
25 1M2Z BOG 3.28639
26 2PID YSA 3.28639
27 2GKS ADP 3.28639
28 1NE7 16G 3.28639
29 5C9P FUC 3.28639
30 5WQJ 7N3 3.28639
31 2J5B TYE 3.75587
32 4MAF ADX 3.75587
33 2HHP FLC 3.75587
34 3TDC 0EU 4.22535
35 3C8Z 5CA 4.22535
36 5ZDK ATP 4.22535
37 2X3F APC 4.22535
38 1J09 GLU 4.22535
39 1J09 ATP 4.22535
40 4TV1 36M 4.22535
41 4NTO 1PW 4.34783
42 2X1L ADN 4.69484
43 2V0C LEU LMS 4.69484
44 5Y0Q APC 4.69484
45 5Y0N ATP 4.69484
46 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 4.7619
47 2C3W GLC GLC GLC GLC 4.90196
48 6CB2 OLC 5.16432
49 4CNG SAH 5.16432
50 1DTL BEP 5.59006
51 3X27 TRP 5.6338
52 3HAV SRY 5.6338
53 2PNZ 5GP 5.6338
54 5XET ME8 5.6338
55 2FVV IHP 5.6701
56 3AFH GSU 6.10329
57 3HL4 CDC 6.10329
58 4YJK URA 6.10329
59 4ZDM GLY 6.10329
60 1JIL 485 6.10329
61 4URN NOV 6.10329
62 3GC0 AMP 6.57277
63 2Z48 A2G 6.57277
64 5M37 9SZ 6.95652
65 1T0S BML 7.04225
66 3ZIU LSS 7.04225
67 4DE3 DN8 7.04225
68 2WSA 646 7.04225
69 2WSA MYA 7.04225
70 5ZZA LAB 7.43802
71 3KCC CMP 7.51174
72 3UC5 ATP 7.64331
73 5Y0T TAT 7.98122
74 5X3D 7XL 8.125
75 1P77 ATR 8.4507
76 3BJE URA 8.92019
77 4J75 TYM 8.92019
78 4YKI GLY 8.92019
79 6CHP F0Y 9.31677
80 2OWZ CIT 9.33735
81 1OD6 PNS 9.375
82 5O0B 9FE 9.38967
83 1GPM AMP 9.38967
84 3KFL ME8 9.38967
85 3RMK BML 9.63855
86 3ND6 ATP 10.5263
87 5VJN ADE 10.6952
88 4XCP PLM 11.1765
89 5MU6 KFK 11.7371
90 5MU6 MYA 11.7371
91 1KQN NAD 12.2066
92 1NUS NMN 12.6761
93 1NUS APC 12.6761
94 4LS3 HIS 13.615
95 5A7Y SAH 14.554
96 5DK4 5BX 15.493
97 5DK4 ATP 15.493
98 1O6B ADP 15.9763
99 4NYT PC 16.4319
100 4NAT 2W5 16.875
101 4NAT ADP 16.875
102 1N1D C2G 20.9302
103 1F9A ATP 21.4286
104 3K9W 4PS 23.4742
105 3K9W ADE 23.4742
106 3X1M COA 23.4742
107 6C74 PC 28.8288
Pocket No.: 2; Query (leader) PDB : 5LLT; Ligand: DND; Similar sites found with APoc: 55
This union binding pocket(no: 2) in the query (biounit: 5llt.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 4IF4 BEF 1.44231
2 3FGZ BEF 1.5625
3 3AJ4 SEP 1.78571
4 1OCU PIB 1.85185
5 1T9D PYD 1.87793
6 5ODT ADP 2.34742
7 3B12 FAH 2.34742
8 1DKU AP2 2.8169
9 3KB6 LAC 2.8169
10 1RZM E4P 2.8169
11 3UYW TAU 2.8169
12 1LDN FBP 2.8169
13 5TC4 L34 3.75587
14 3G4Q MCH 4.10959
15 1DL2 NAG NAG BMA 4.22535
16 2FUE M1P 4.22535
17 4LYA ATP 4.22535
18 2VAR KDF 4.22535
19 2VAR KDG 4.22535
20 1TL2 NDG 4.22535
21 3QH2 3NM 4.52489
22 1TE2 PGA 4.69484
23 4HBM 0Y7 5
24 6AYU F6P 5.16432
25 2X0K PPV 5.6338
26 3VKX T3 5.6338
27 1YID ATP 5.69801
28 5IWQ PLP 6.10329
29 2CHT TSA 6.29921
30 4EBZ NAG NAG NAG NAG 6.57277
31 5U97 PIT 7.04225
32 1UA4 BGC 7.51174
33 1UA4 GLC 7.51174
34 2AF6 BRU 7.98122
35 2QQC AG2 8.03571
36 1U26 IHS 8.4507
37 3NBK PNS 8.4507
38 3P9T TCL 8.92019
39 5LWY OLB 9.2437
40 3KIH GDL 9.27835
41 3IHB TRS 9.38967
42 5TV6 PML 9.85915
43 2GJ5 VD3 9.87654
44 5LFV SIA GAL NAG 10.7981
45 6CEP OXM 11.2676
46 1JZS MRC 11.7371
47 5LX6 78P 12.2066
48 5OD2 GLC 12.6761
49 4CR6 MAN 12.6761
50 4M5S GLY GLU ARG THR ILE PRO ILE THR ARG GLU 13.7931
51 4U8P UDP 15.493
52 6B2W AG2 16.4319
53 4YP5 NAP 17.6796
54 5O0J GLC 22.0657
55 1EJH M7G 37.5
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