Receptor
PDB id Resolution Class Description Source Keywords
1NNU 2.5 Å EC: 1.3.1.9 CRYSTAL STRUCTURE ANALYSIS OF PLASMODIUM FALCIPARUM ENOYL- ACYL-CARRIER-PROTEIN REDUCTASE WITH TRICLOSAN ANALOG PLASMODIUM FALCIPARUM ROSSMANN FOLD NADH SHORT CHAIN DEHYDROGENASE REDUCTASE OXIDOREDUCTASE
Ref.: STRUCTURAL ELUCIDATION OF THE SPECIFICITY OF THE ANTIBACTERIAL AGENT TRICLOSAN FOR MALARIAL ENOYL ACYL CARRIER PROTEIN REDUCTASE J.BIOL.CHEM. V. 277 13106 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAD A:450;
B:550;
Valid;
Valid;
none;
none;
submit data
663.425 C21 H27 N7 O14 P2 c1cc(...
TCT A:500;
B:600;
Valid;
Valid;
none;
none;
Ki = 0.015 uM
286.71 C16 H11 Cl O3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1NNU 2.5 Å EC: 1.3.1.9 CRYSTAL STRUCTURE ANALYSIS OF PLASMODIUM FALCIPARUM ENOYL- ACYL-CARRIER-PROTEIN REDUCTASE WITH TRICLOSAN ANALOG PLASMODIUM FALCIPARUM ROSSMANN FOLD NADH SHORT CHAIN DEHYDROGENASE REDUCTASE OXIDOREDUCTASE
Ref.: STRUCTURAL ELUCIDATION OF THE SPECIFICITY OF THE ANTIBACTERIAL AGENT TRICLOSAN FOR MALARIAL ENOYL ACYL CARRIER PROTEIN REDUCTASE J.BIOL.CHEM. V. 277 13106 2002
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 2NQ8 ic50 = 320 nM ZID C27 H30 N8 O15 P2 c1cnccc1C(....
2 1NHG Ki = 0.05 uM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
3 1NNU Ki = 0.015 uM TCT C16 H11 Cl O3 c1cc(cc2c1....
4 1NHW Ki = 14.3 uM TCC C12 H9 Cl2 N O c1ccc(c(c1....
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 2FOI ic50 = 440 nM JPA C19 H14 Cl2 O2 Cc1ccccc1c....
2 2NQ8 ic50 = 320 nM ZID C27 H30 N8 O15 P2 c1cnccc1C(....
3 1NHG Ki = 0.05 uM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
4 1NNU Ki = 0.015 uM TCT C16 H11 Cl O3 c1cc(cc2c1....
5 1NHW Ki = 14.3 uM TCC C12 H9 Cl2 N O c1ccc(c(c1....
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 2FOI ic50 = 440 nM JPA C19 H14 Cl2 O2 Cc1ccccc1c....
2 2NQ8 ic50 = 320 nM ZID C27 H30 N8 O15 P2 c1cnccc1C(....
3 1NHG Ki = 0.05 uM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
4 1NNU Ki = 0.015 uM TCT C16 H11 Cl O3 c1cc(cc2c1....
5 1NHW Ki = 14.3 uM TCC C12 H9 Cl2 N O c1ccc(c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAD; Similar ligands found: 220
No: Ligand ECFP6 Tc MDL keys Tc
1 A3D 0.872727 0.986111
2 NAD IBO 0.845455 0.933333
3 NHD 0.821429 0.972222
4 NAP 0.811966 0.986111
5 NAJ PYZ 0.803419 0.910256
6 NFD 0.791304 0.946667
7 NXX 0.765766 0.972603
8 DND 0.765766 0.972603
9 ZID 0.737705 0.986111
10 NAQ 0.729508 0.934211
11 NAE 0.721311 0.959459
12 NA0 0.712 0.972603
13 TAP 0.704 0.921053
14 AMP NAD 0.696 0.945946
15 NDE 0.689922 0.972603
16 NAJ 0.683333 0.972222
17 NDC 0.679389 0.934211
18 NDO 0.674603 0.958904
19 N01 0.656 0.972222
20 CNA 0.642276 0.972603
21 NBP 0.621212 0.922078
22 NAD BBN 0.609929 0.876543
23 8ID 0.609756 0.922078
24 NAD CJ3 0.601399 0.845238
25 ADP MG 0.579439 0.918919
26 A2D 0.576923 0.958333
27 ADP 0.575472 0.931507
28 NGD 0.574803 0.922078
29 BEF ADP 0.574074 0.894737
30 ADP BEF 0.574074 0.894737
31 BA3 0.566038 0.958333
32 NAD NDT 0.565789 0.755319
33 M33 0.564815 0.918919
34 ADP PO3 0.563636 0.957747
35 B4P 0.560748 0.958333
36 AP5 0.560748 0.958333
37 ATP MG 0.558559 0.918919
38 AN2 0.555556 0.918919
39 GAP 0.553571 0.932432
40 OOB 0.551724 0.972222
41 CA0 0.550459 0.932432
42 ATP 0.545455 0.931507
43 ACP 0.545455 0.906667
44 NAD TDB 0.544872 0.70297
45 ADP ALF 0.54386 0.883117
46 ALF ADP 0.54386 0.883117
47 5FA 0.540541 0.931507
48 AQP 0.540541 0.931507
49 APR 0.540541 0.931507
50 AR6 0.540541 0.931507
51 ANP MG 0.53913 0.907895
52 VO4 ADP 0.53913 0.945205
53 ADP VO4 0.53913 0.945205
54 AGS 0.535714 0.883117
55 SAP 0.535714 0.883117
56 AD9 0.535714 0.906667
57 WAQ 0.533333 0.896104
58 ABM 0.53271 0.905405
59 00A 0.529412 0.921053
60 DLL 0.529412 0.972222
61 ANP 0.526316 0.906667
62 NJP 0.526316 0.959459
63 ACQ 0.526316 0.906667
64 OAD 0.525 0.932432
65 AMP MG 0.523364 0.905405
66 ADX 0.522523 0.839506
67 5AL 0.521739 0.945205
68 A1R 0.521008 0.871795
69 9SN 0.520325 0.909091
70 AMP 0.518868 0.930556
71 A 0.518868 0.930556
72 50T 0.517857 0.893333
73 ATF 0.517241 0.894737
74 DAL AMP 0.516949 0.945205
75 3OD 0.516393 0.932432
76 1ZZ 0.516393 0.851852
77 SON 0.513514 0.92
78 PRX 0.513274 0.881579
79 SRP 0.512821 0.92
80 ADP BMA 0.512397 0.932432
81 3UK 0.512397 0.958904
82 MYR AMP 0.512195 0.851852
83 NAJ PZO 0.510949 0.909091
84 NMN 0.509434 0.875
85 AMP DBH 0.507937 0.906667
86 A22 0.504202 0.945205
87 FA5 0.504 0.945946
88 ATP A A A 0.504 0.971831
89 TYR AMP 0.5 0.945946
90 8QN 0.5 0.945205
91 NAX 0.496183 0.886076
92 PR8 0.495935 0.8625
93 PAJ 0.495868 0.873418
94 4AD 0.495868 0.933333
95 AMO 0.495868 0.92
96 ADQ 0.495868 0.932432
97 A12 0.495495 0.894737
98 AP2 0.495495 0.894737
99 ALF ADP 3PG 0.492424 0.873418
100 LA8 ALF 3PG 0.492424 0.873418
101 AHZ 0.492308 0.851852
102 YAP 0.492063 0.933333
103 FYA 0.491935 0.918919
104 AHX 0.491803 0.884615
105 4UU 0.488372 0.933333
106 5SV 0.487603 0.8375
107 TAT 0.487179 0.894737
108 APC 0.486957 0.894737
109 SRA 0.486239 0.881579
110 NAI 0.484848 0.921053
111 6V0 0.484848 0.909091
112 GTA 0.484615 0.898734
113 A A 0.483871 0.958333
114 LAD 0.483871 0.873418
115 AU1 0.482456 0.906667
116 TXE 0.481203 0.921053
117 AF3 ADP 3PG 0.481203 0.873418
118 OMR 0.481203 0.841463
119 LAQ 0.480916 0.851852
120 G3A 0.48062 0.909091
121 TXA 0.48 0.92
122 NB8 0.48 0.884615
123 ME8 0.48 0.851852
124 BIS 0.48 0.871795
125 PTJ 0.48 0.884615
126 139 0.477941 0.886076
127 LPA AMP 0.477273 0.851852
128 AR6 AR6 0.476923 0.958333
129 G5P 0.476923 0.909091
130 AFH 0.476923 0.873418
131 25L 0.47619 0.945205
132 25A 0.47541 0.958333
133 DZD 0.47482 0.897436
134 TXD 0.473684 0.921053
135 4UV 0.472868 0.933333
136 TYM 0.470149 0.945946
137 ADV 0.470085 0.894737
138 RBY 0.470085 0.894737
139 ARG AMP 0.469697 0.841463
140 4TA 0.467626 0.864198
141 48N 0.466165 0.884615
142 XAH 0.465116 0.851852
143 4UW 0.462687 0.897436
144 M24 0.461538 0.886076
145 IOT 0.459854 0.821429
146 T5A 0.456522 0.853659
147 EAD 0.455782 0.886076
148 MAP 0.455285 0.883117
149 BT5 0.453901 0.821429
150 A4P 0.452555 0.833333
151 UP5 0.451852 0.933333
152 PAP 0.445378 0.917808
153 AP0 0.445255 0.884615
154 4TC 0.445255 0.909091
155 YLP 0.444444 0.831325
156 P1H 0.443709 0.864198
157 AOC 0.442478 0.810811
158 Z5A 0.439189 0.833333
159 2A5 0.436975 0.857143
160 G A A A 0.43662 0.909091
161 COD 0.43662 0.802326
162 ADJ 0.435714 0.841463
163 YLC 0.434783 0.851852
164 YLB 0.434783 0.831325
165 U A G G 0.433566 0.921053
166 ATR 0.433333 0.90411
167 7MD 0.432836 0.851852
168 G5A 0.429752 0.790698
169 PO4 PO4 A A A A PO4 0.429688 0.943662
170 TAD 0.42963 0.873418
171 5AS 0.42735 0.770115
172 BTX 0.426573 0.831325
173 YLA 0.425532 0.831325
174 DSZ 0.425197 0.790698
175 NCN 0.424779 0.805556
176 UPA 0.42446 0.921053
177 VMS 0.424 0.8
178 54H 0.424 0.8
179 N0B 0.422819 0.853659
180 6AD 0.422764 0.85
181 AYB 0.422535 0.821429
182 7D3 0.422414 0.844156
183 YLY 0.421769 0.821429
184 TSB 0.420635 0.809524
185 ODP 0.41958 0.922078
186 AV2 0.419355 0.855263
187 FB0 0.419355 0.775281
188 A5A 0.419355 0.819277
189 NNR 0.419048 0.739726
190 A A A 0.418605 0.918919
191 LEU LMS 0.418605 0.793103
192 649 0.417266 0.775281
193 NMN AMP PO4 0.416667 0.933333
194 SSA 0.416 0.790698
195 P5A 0.415385 0.755556
196 LSS 0.414062 0.772727
197 A2R 0.412698 0.918919
198 52H 0.412698 0.790698
199 JB6 0.412214 0.896104
200 5N5 0.411215 0.783784
201 YSA 0.410448 0.811765
202 5CA 0.409449 0.790698
203 53H 0.409449 0.790698
204 ITT 0.408333 0.878378
205 7D4 0.408333 0.844156
206 NA7 0.407692 0.894737
207 5CD 0.407407 0.794521
208 0WD 0.406897 0.909091
209 A3P 0.40678 0.930556
210 AVV 0.40625 0.860759
211 RAB 0.40566 0.808219
212 ADN 0.40566 0.808219
213 XYA 0.40566 0.808219
214 FDA 0.405063 0.823529
215 GSU 0.40458 0.790698
216 7MC 0.404255 0.831325
217 NSS 0.403101 0.811765
218 6FA 0.402516 0.853659
219 NVA LMS 0.4 0.793103
220 PPS 0.4 0.817073
Ligand no: 2; Ligand: TCT; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 TCT 1 1
2 DCN 0.5 0.846154
3 CH8 0.45614 0.846154
4 CHJ 0.416667 0.694444
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1NNU; Ligand: NAD; Similar sites found: 207
This union binding pocket(no: 1) in the query (biounit: 1nnu.bio2) has 76 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1BTN I3P 0.006267 0.51116 None
2 1TUV VK3 0.01732 0.46774 None
3 2PVQ GSH 0.001595 0.46092 None
4 3BY8 MLT 0.01884 0.45312 None
5 1N9L FMN 0.005561 0.43465 None
6 2E1A MSE 0.02123 0.43133 None
7 1B4P GPS 0.007012 0.43051 None
8 3LTW HLZ 0.002695 0.49158 0.873362
9 2Q37 3AL 0.0006547 0.51613 1.10497
10 2YCD GTB 0.0219 0.42304 1.31004
11 1WKL ATP 0.03093 0.40394 1.45985
12 1Y9Q MED 0.0481 0.42631 1.5625
13 4F8L GAL 0.0416 0.45958 2.06897
14 4KOA NDP 0.0005974 0.47878 2.18341
15 1UF5 CDT 0.02923 0.42088 2.18341
16 4Q3S X7A 0.006769 0.40948 2.18341
17 2JAP NDP 0.004996 0.45654 2.42915
18 3HB5 NAP 0.00000000118 0.53676 2.62009
19 1QZZ SAM 0.005135 0.44736 2.62009
20 3NFZ 3NF 0.006653 0.44647 2.62009
21 4IMG NGF 0.007777 0.42542 2.62009
22 3HB5 E2B 0.003797 0.42525 2.62009
23 1A27 NAP 0.00000000006837 0.40528 2.62009
24 1B0U ATP 0.03934 0.40519 2.62009
25 4P53 NAI 0.008428 0.40494 2.62009
26 1XE7 GUN 0.04161 0.44562 2.95567
27 3KJQ B94 0.006144 0.44803 3.04878
28 1V6A TRE 0.0003289 0.53114 3.05677
29 2Q09 DI6 0.009661 0.44766 3.05677
30 4DYO SD4 0.02155 0.43101 3.05677
31 2Q46 NAP 0.03669 0.428 3.05677
32 2Q8H TF4 0.0142 0.47272 3.33333
33 3SJU NDP 0.006817 0.45029 3.49345
34 4OB6 S2T 0.01112 0.42897 3.49345
35 1F1V DHY 0.0379 0.41922 3.49345
36 4PTZ FMN 0.007941 0.43169 3.66492
37 2Y7P SAL 0.01115 0.44929 3.66972
38 1SS4 GSH 0.01468 0.47974 3.92157
39 4E28 0MZ 0.02276 0.43856 3.93013
40 2PP3 LGT 0.009413 0.43577 3.93013
41 1O0S NAI 0.007225 0.41771 3.93013
42 2F2U M77 0.008397 0.4461 4.36681
43 4FFS BIG 0.01276 0.40839 4.80349
44 2BH9 NAP 0.007564 0.43617 5
45 1EJE FMN 0.00649 0.43189 5
46 1MXI SAH 0.007626 0.42902 5
47 4L7I SAM 0.01106 0.42564 5
48 4D7M TDC 0.01164 0.40238 5
49 1U5R ATP 0.04651 0.40201 5.24017
50 2CJE DUN 0.032 0.40064 5.67686
51 3KPE TM3 0.02566 0.44069 5.88235
52 1ULE GLA GAL NAG 0.04413 0.42829 6
53 3F81 STT 0.03866 0.44749 6.01093
54 3RF4 FUN 0.02997 0.42816 6.03448
55 2Q1W NAD 0.0000000576 0.56218 6.11354
56 1UDB UFG 0.000002546 0.44954 6.11354
57 1UDB NAD 0.000002546 0.44954 6.11354
58 3F8C HT1 0.01578 0.44662 6.34921
59 2IYG FMN 0.03173 0.4157 6.45161
60 3KO8 NAD 0.000000002849 0.60417 6.55022
61 1SJD NPG 0.00571 0.41872 6.55022
62 1ZBQ NAD 0.03218 0.41714 6.55022
63 2GDZ NAD 0.00000000005818 0.40871 6.55022
64 1NJR XYL 0.008589 0.40465 6.55022
65 4M5P MLA 0.02435 0.46625 6.66667
66 4M5P 23W 0.03889 0.44142 6.66667
67 3WMX NAD 0.01802 0.43906 6.66667
68 3IAE D7K 0.0009308 0.42953 6.66667
69 4M5P FMN 0.01571 0.4103 6.66667
70 1J2Z SOG 0.04705 0.40038 6.66667
71 3S9K CIT 0.01078 0.50308 6.77966
72 1H0C AOA 0.01291 0.46196 6.9869
73 3DER ALA LYS 0.007602 0.42271 6.9869
74 1NYT NAP 0.00005259 0.4894 7.42358
75 1KTC NGA 0.01157 0.44851 7.42358
76 1DBT U5P 0.005296 0.43551 7.42358
77 3UEC ALA ARG TPO LYS 0.001033 0.52068 7.53425
78 3P7I P7I 0.003393 0.47456 7.86026
79 1YRX FMN 0.01017 0.43428 8.26446
80 2Q9U FMN 0.001747 0.45525 8.29694
81 2IZ1 ATR 0.0001866 0.55159 8.33333
82 3MAG 3MA 0.03953 0.45351 8.33333
83 3P3N AKG 0.01977 0.44661 8.33333
84 4JWX 1N4 0.01271 0.44651 8.33333
85 2WA4 069 0.01175 0.43531 8.33333
86 2Z9V PXM 0.0215 0.43529 8.33333
87 3MAG SAH 0.005768 0.43063 8.33333
88 1EYE PMM 0.023 0.42208 8.33333
89 3A4V NAD 0.02941 0.41226 8.33333
90 3A4V PYR 0.02941 0.41226 8.33333
91 4PNI KQQ 0.01364 0.40476 8.33333
92 1VE3 SAM 0.03573 0.40133 8.37004
93 3KMT SAH 0.007568 0.43994 8.40336
94 1O9U ADZ 0.00338 0.50857 8.73362
95 1I2L DCS 0.005961 0.43006 8.73362
96 1XIU REA 0.03002 0.40732 8.73362
97 1Y42 TYR 0.02711 0.43031 9.60699
98 1ZJ6 G3D 0.0414 0.4104 9.62567
99 1SJW NGV 0.01034 0.43032 9.72222
100 2DT5 NAD 0.003805 0.41189 9.95261
101 1Q11 TYE 0.00174 0.48872 10
102 1Z44 NPO 0.01699 0.4841 10
103 3PLN U5P 0.02014 0.43668 10
104 4K30 NLG 0.02766 0.42988 10
105 2A2X NA9 0.01141 0.42183 10
106 2GJN FMN 0.005504 0.41656 10
107 1B7Y FYA 0.007598 0.4115 10
108 1Z44 FMN 0.03686 0.40949 10
109 1Z41 FMN 0.03603 0.40686 10
110 2GJN NIS 0.009414 0.40326 10
111 3SHR CMP 0.02034 0.42824 10.0334
112 1BWV CAP 0.003512 0.44283 10.0437
113 2QLX RM4 0.01086 0.466 11.1111
114 1TV5 ORO 0.02063 0.41578 11.3537
115 3U7Y FLC 0.02975 0.46905 11.6667
116 1K6M AGS 0.002215 0.4403 11.6667
117 3A1I UNU 0.02265 0.42606 11.6667
118 3DGB MUC 0.03978 0.4112 11.6667
119 2WMO GTP 0.03606 0.40991 11.6667
120 1P1M MET 0.01462 0.40879 11.6667
121 2ORV 4TA 0.0161 0.40208 11.6667
122 1YOA FMN 0.03931 0.46114 11.9497
123 2PR5 FMN 0.006575 0.43166 12.1212
124 1QD0 RR6 0.02099 0.42388 12.5
125 1T0S BML 0.00711 0.48259 13.3333
126 1E3W NAD 0.008556 0.44791 13.3333
127 2FR6 URI 0.003689 0.44195 13.3333
128 1G8S MET 0.02947 0.43754 13.3333
129 2FR6 CTN 0.005333 0.43539 13.3333
130 4COQ SAN 0.04676 0.42696 13.3333
131 1BDB NAD 0.00000001243 0.42681 13.3333
132 1HV9 UD1 0.002207 0.41477 13.3333
133 2O2C G6Q 0.02512 0.41367 13.3333
134 2NU8 COA 0.007504 0.40915 13.3333
135 4K26 NDP 0.02979 0.42049 13.4058
136 2R5T ANP 0.001024 0.45685 13.9738
137 3H9E NAD 0.0124 0.4014 14.4105
138 1TFZ 869 0.002116 0.44808 15
139 4KCT FDP 0.009798 0.43888 15
140 1XX4 BAM 0.03547 0.4266 15
141 4CCO OGA 0.03294 0.42612 15
142 4KCT PYR 0.02756 0.42589 15
143 3AXB FAD 0.0008318 0.41591 15
144 3AXB PRO 0.0007455 0.40625 15
145 3I0O ADP 0.02356 0.42526 15.2838
146 2AHR NAP 0.00345 0.41088 15.7205
147 4F4S EFO 0.03101 0.42742 15.7895
148 3JQ3 ADP 0.0442 0.41243 16.1572
149 2RHQ GAX 0.006078 0.42347 16.5939
150 1EB9 HBA 0.005669 0.44961 16.6667
151 2Y7G AAE 0.007399 0.43658 16.6667
152 1OAA OAA 0.0000000001238 0.43234 17.4672
153 2V5E SCR 0.005674 0.50418 17.8218
154 2XDQ MGX 0.02893 0.45483 18.3333
155 1ZZ7 S0H 0.01941 0.43747 18.3333
156 1RM0 NAI 0.0005968 0.4027 18.3333
157 2QV7 ADP 0.00566 0.44158 19.6507
158 3LU1 NAD 0.04139 0.41554 19.6507
159 1RZM E4P 0.0139 0.46024 20
160 3I8P 840 0.002273 0.45858 20
161 1RZM PEP 0.009054 0.45372 20
162 1QDS PGA 0.01035 0.44187 20
163 1PR9 NAP 0.00000000008105 0.41236 20
164 3D3W NAP 0.00000000009998 0.41199 20
165 1F3L SAH 0.01678 0.40648 20.9607
166 3NOJ PYR 0.006682 0.46276 21.6667
167 1T10 F6P 0.01518 0.44746 21.6667
168 2JBH 5GP 0.01198 0.4432 21.6667
169 3RJ5 NAD 0.01557 0.42101 21.6667
170 3CF6 SP1 0.01725 0.42074 21.6667
171 4KWI NAP 0.000000005383 0.55428 23.3333
172 4KWI 1TJ 0.000000006897 0.54676 23.3333
173 4Q0A 4OA 0.003633 0.44222 23.3333
174 2FYU FDN 0.01982 0.41194 23.3333
175 4Q0A GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 0.03669 0.40085 23.3333
176 1I0Z OXM 0.01772 0.46716 25
177 1I0Z NAI 0.002009 0.42115 25
178 3ZV6 NAD 0.000000004899 0.55085 27.0742
179 3ZV6 4HB 0.000000005139 0.54582 27.0742
180 1W73 NAP 0.01466 0.44824 28.3333
181 1H5Q NAP 0.01622 0.43282 28.3333
182 3A2Y TS5 0.01004 0.4274 30
183 1SQ5 ADP 0.03091 0.41622 30
184 2RH4 EMO 0.0000000536 0.50685 31.6667
185 1PEA ACM 0.02123 0.45617 31.6667
186 1GEG NAD 0.007708 0.45004 31.6667
187 2EB5 OXL 0.02049 0.44581 31.6667
188 2YP9 SIA CMO 0.004304 0.44475 31.6667
189 2EWM NAD 0.0000000002034 0.40215 31.6667
190 4RJK PYR 0.01607 0.46292 33.3333
191 4NBT NAD 0.03205 0.42273 33.3333
192 1EDO NAP 0.00000003222 0.41907 33.3333
193 3AY6 BGC 0.00698 0.41827 33.3333
194 4RJK TPP 0.004525 0.41433 33.3333
195 4RJK TDL 0.005635 0.40618 33.3333
196 1GEE NAD 0.0000000012 0.62245 35
197 1MZV AMP 0.01834 0.43033 35
198 4O0L NDP 0.005096 0.45614 36.6667
199 3QV9 QV7 0.04661 0.42267 38.3333
200 2AE2 PTO 0.000000002435 0.40622 39.738
201 2AE2 NAP 0.000000002435 0.40622 39.738
202 2ZWS PLM 0.01422 0.48893 40
203 3A28 NAD 0.005785 0.45589 40
204 1WDA BAG 0.02936 0.42456 43.3333
205 1G0N PHH 0.0000000009729 0.41883 43.3333
206 1G0N NDP 0.000000002875 0.40394 43.3333
207 1VL8 NAP 0.007661 0.4437 45
Pocket No.: 2; Query (leader) PDB : 1NNU; Ligand: NAD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1nnu.bio2) has 75 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1NNU; Ligand: TCT; Similar sites found: 206
This union binding pocket(no: 3) in the query (biounit: 1nnu.bio2) has 76 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1BTN I3P 0.013 0.49393 None
2 1TUV VK3 0.01732 0.46774 None
3 1UO5 PIH 0.04414 0.45795 None
4 3BY8 MLT 0.01884 0.45312 None
5 2E1A MSE 0.02177 0.4308 None
6 1B4P GPS 0.007012 0.43051 None
7 1N9L FMN 0.009698 0.42473 None
8 2PVQ GSH 0.0208 0.41407 None
9 3NGU ADP 0.0474 0.40459 None
10 3LTW HLZ 0.004281 0.48116 0.873362
11 2Q37 3AL 0.0006547 0.51613 1.10497
12 2YCD GTB 0.04684 0.40794 1.31004
13 1WKL ATP 0.03093 0.40394 1.45985
14 1Y9Q MED 0.01277 0.45651 1.5625
15 4KOA NDP 0.0005974 0.47878 2.18341
16 1UF5 CDT 0.02923 0.42088 2.18341
17 4Q3S X7A 0.006769 0.40948 2.18341
18 2JAP NDP 0.004996 0.45654 2.42915
19 3HB5 NAP 0.00000000177 0.53244 2.62009
20 1QZZ SAM 0.005135 0.44736 2.62009
21 3HB5 E2B 0.002523 0.43179 2.62009
22 4P53 NAI 0.008428 0.40494 2.62009
23 1A27 NAP 0.00000000007544 0.40417 2.62009
24 1XE7 GUN 0.002879 0.51256 2.95567
25 3KJQ B94 0.006144 0.44803 3.04878
26 2Q09 DI6 0.009661 0.44766 3.05677
27 1V6A TRE 0.0272 0.43463 3.05677
28 2Q46 NAP 0.03669 0.428 3.05677
29 2BII MTV 0.007438 0.41723 3.05677
30 2Q8H TF4 0.001988 0.52179 3.33333
31 3SJU NDP 0.006711 0.45061 3.49345
32 4OB6 S2T 0.01016 0.43066 3.49345
33 1F1V DHY 0.04152 0.4173 3.49345
34 4PTZ FMN 0.007941 0.43169 3.66492
35 2Y7P SAL 0.01115 0.44929 3.66972
36 1SS4 GSH 0.01468 0.47974 3.92157
37 4E28 0MZ 0.02276 0.43856 3.93013
38 2PP3 LGT 0.009413 0.43577 3.93013
39 1O0S NAI 0.007913 0.41622 3.93013
40 2F2U M77 0.01063 0.44134 4.36681
41 2BH9 NAP 0.007564 0.43617 5
42 1MXI SAH 0.007626 0.42902 5
43 4L7I SAM 0.01106 0.42564 5
44 1EJE FMN 0.01639 0.41535 5
45 4D7M TDC 0.008503 0.40722 5
46 1U5R ATP 0.02715 0.41221 5.24017
47 3KPE TM3 0.02566 0.44069 5.88235
48 1ULE GLA GAL NAG 0.04244 0.43929 6
49 3F81 STT 0.01325 0.46758 6.01093
50 3RF4 FUN 0.03813 0.42297 6.03448
51 2Q1W NAD 0.0000000576 0.56218 6.11354
52 1UDB NAD 0.000002902 0.44819 6.11354
53 1UDB UFG 0.000002902 0.44819 6.11354
54 3F8C HT1 0.01578 0.44662 6.34921
55 2IYG FMN 0.0265 0.41927 6.45161
56 3KO8 NAD 0.000000002849 0.60417 6.55022
57 1ZBQ NAD 0.03218 0.41714 6.55022
58 1SJD NPG 0.00709 0.41525 6.55022
59 2GDZ NAD 0.00000000005818 0.40871 6.55022
60 4M5P MLA 0.00558 0.50461 6.66667
61 4M5P 23W 0.02907 0.44853 6.66667
62 3WMX NAD 0.01716 0.44011 6.66667
63 3IAE D7K 0.0009308 0.42953 6.66667
64 4M5P FMN 0.01571 0.4103 6.66667
65 1J2Z SOG 0.04705 0.40038 6.66667
66 3S9K CIT 0.01078 0.50308 6.77966
67 1H0C AOA 0.01461 0.45907 6.9869
68 3DER ALA LYS 0.01556 0.41047 6.9869
69 3QDT A2G GAL 0.01167 0.47064 6.99301
70 1NYT NAP 0.00005259 0.4894 7.42358
71 1KTC NGA 0.01157 0.44851 7.42358
72 1DBT U5P 0.005296 0.43551 7.42358
73 3UEC ALA ARG TPO LYS 0.001033 0.52068 7.53425
74 3P7I P7I 0.003393 0.47456 7.86026
75 1YRX FMN 0.01017 0.43428 8.26446
76 2Q9U FMN 0.001762 0.4551 8.29694
77 2IZ1 ATR 0.0001866 0.55159 8.33333
78 3MAG 3MA 0.007681 0.49632 8.33333
79 1EYE PMM 0.001958 0.47041 8.33333
80 3P3N AKG 0.01977 0.44661 8.33333
81 4JWX 1N4 0.01278 0.44638 8.33333
82 2Z9V PXM 0.01688 0.44045 8.33333
83 2WA4 069 0.01175 0.43531 8.33333
84 3MAG SAH 0.005768 0.43063 8.33333
85 3A4V PYR 0.02941 0.41226 8.33333
86 3A4V NAD 0.02941 0.41226 8.33333
87 1VE3 SAM 0.01405 0.4151 8.37004
88 3KMT SAH 0.002283 0.46283 8.40336
89 1O9U ADZ 0.005803 0.49509 8.73362
90 1I2L DCS 0.005961 0.43006 8.73362
91 1XIU REA 0.01955 0.41521 8.73362
92 1Y42 TYR 0.02462 0.43238 9.60699
93 1ZJ6 G3D 0.009501 0.43948 9.62567
94 1SJW NGV 0.01034 0.43032 9.72222
95 2FH5 GTP 0.01374 0.41548 9.81308
96 1LNX URI 0.03535 0.4246 9.87654
97 2DT5 NAD 0.003805 0.41189 9.95261
98 1Z44 NPO 0.01699 0.4841 10
99 1Q11 TYE 0.01645 0.441 10
100 3PLN U5P 0.02014 0.43668 10
101 2YNM PMR 0.002815 0.43004 10
102 4K30 NLG 0.02766 0.42988 10
103 1Z41 FMN 0.01204 0.42748 10
104 1Z44 FMN 0.02699 0.41552 10
105 2GJN FMN 0.006057 0.41506 10
106 2A2X NA9 0.03211 0.40326 10
107 2GJN NIS 0.0113 0.40051 10
108 3SHR CMP 0.02034 0.42824 10.0334
109 1BWV CAP 0.003512 0.44283 10.0437
110 2QLX RM4 0.008173 0.47262 11.1111
111 1TV5 ORO 0.02063 0.41578 11.3537
112 3U7Y FLC 0.02328 0.47443 11.6667
113 1K6M AGS 0.002215 0.4403 11.6667
114 1CKM GTP 0.03964 0.41827 11.6667
115 1P1M MET 0.01107 0.41344 11.6667
116 2ORV 4TA 0.009537 0.4105 11.6667
117 2WMO GTP 0.03606 0.40991 11.6667
118 1YOA FMN 0.03931 0.46114 11.9497
119 2PR5 FMN 0.001954 0.45325 12.1212
120 1QD0 RR6 0.02099 0.42388 12.5
121 1G8S MET 0.003632 0.48486 13.3333
122 1T0S BML 0.00711 0.48259 13.3333
123 1E6W NAD 0.007599 0.45033 13.3333
124 1E3W NAD 0.008556 0.44791 13.3333
125 2FR6 URI 0.003689 0.44195 13.3333
126 2O2C G6Q 0.006297 0.43959 13.3333
127 2FR6 CTN 0.005333 0.43539 13.3333
128 4COQ SAN 0.04676 0.42696 13.3333
129 1BDB NAD 0.00000001353 0.42619 13.3333
130 1OYB HBA 0.003794 0.41965 13.3333
131 1HV9 UD1 0.002181 0.41493 13.3333
132 2NU8 COA 0.008968 0.4064 13.3333
133 3OCZ SRA 0.0377 0.40311 13.3333
134 1OYB FMN 0.02087 0.40031 13.3333
135 4K26 NDP 0.02979 0.42049 13.4058
136 2R5T ANP 0.001024 0.45685 13.9738
137 1TFZ 869 0.001965 0.44937 15
138 4KCT FDP 0.009798 0.43888 15
139 3AXB FAD 0.0002963 0.42911 15
140 4CCO OGA 0.03283 0.4262 15
141 4KCT PYR 0.02756 0.42589 15
142 3I0O SMI 0.04113 0.42546 15.2838
143 3I0O ADP 0.03898 0.41501 15.2838
144 2AHR NAP 0.003054 0.41262 15.7205
145 4F4S EFO 0.03101 0.42742 15.7895
146 3JQ3 ADP 0.04924 0.41021 16.1572
147 2QCX PF1 0.02135 0.43997 16.5939
148 2RHQ GAX 0.006078 0.42347 16.5939
149 1EB9 HBA 0.005669 0.44961 16.6667
150 2Y7G AAE 0.007399 0.43658 16.6667
151 1OAA OAA 0.0000000001387 0.43136 17.4672
152 2V5E SCR 0.005674 0.50418 17.8218
153 2XDQ MGX 0.002222 0.51902 18.3333
154 1ZZ7 S0H 0.006525 0.46068 18.3333
155 2QV7 ADP 0.00566 0.44158 19.6507
156 3LU1 NAD 0.03596 0.41846 19.6507
157 1RZM E4P 0.0103 0.46724 20
158 3I8P 840 0.002351 0.45795 20
159 1QDS PGA 0.01035 0.44187 20
160 1RZM PEP 0.02943 0.42855 20
161 1PR9 NAP 0.00000000008105 0.41236 20
162 3D3W NAP 0.00000000009998 0.41199 20
163 1F3L SAH 0.01678 0.40648 20.9607
164 3NOJ PYR 0.006682 0.46276 21.6667
165 2JBH 5GP 0.01198 0.4432 21.6667
166 1T10 F6P 0.02487 0.4366 21.6667
167 3RJ5 NAD 0.01557 0.42101 21.6667
168 3CF6 SP1 0.01983 0.41813 21.6667
169 4KWI NAP 0.000000008509 0.54871 23.3333
170 4KWI 1TJ 0.00000001052 0.54172 23.3333
171 2FYU FDN 0.01982 0.41194 23.3333
172 1I0Z OXM 0.01772 0.46716 25
173 3IPQ 965 0.001629 0.4242 25
174 1I0Z NAI 0.001942 0.42164 25
175 3ZV6 NAD 0.00000000533 0.54984 27.0742
176 3ZV6 4HB 0.000000007452 0.54146 27.0742
177 1W73 NAP 0.0148 0.44802 28.3333
178 1H5Q NAP 0.01622 0.43282 28.3333
179 3A2Y TS5 0.01004 0.4274 30
180 1SQ5 ADP 0.02486 0.42054 30
181 2RH4 EMO 0.00000005563 0.50643 31.6667
182 1PEA ACM 0.01164 0.4707 31.6667
183 1GEG NAD 0.007708 0.45004 31.6667
184 2EB5 OXL 0.02049 0.44581 31.6667
185 2YP9 SIA CMO 0.008908 0.43133 31.6667
186 2EWM NAD 0.0000000002034 0.40215 31.6667
187 4RJK PYR 0.01607 0.46292 33.3333
188 3AY6 NAI 0.005378 0.44254 33.3333
189 4NBT NAD 0.03205 0.42273 33.3333
190 1EDO NAP 0.00000002837 0.42016 33.3333
191 3AY6 BGC 0.00698 0.41827 33.3333
192 4RJK TPP 0.004525 0.41433 33.3333
193 4RJK TDL 0.005635 0.40618 33.3333
194 1MZV AMP 0.01834 0.43033 35
195 1GEE NAD 0.04557 0.41355 35
196 4O0L NDP 0.005335 0.45522 36.6667
197 3QV9 QV7 0.01047 0.45562 38.3333
198 2AE2 NAP 0.000000003 0.40441 39.738
199 2AE2 PTO 0.000000003 0.40441 39.738
200 2ZWS PLM 0.02024 0.47933 40
201 3A28 NAD 0.005785 0.45589 40
202 4IXW IXW 0.03053 0.42375 40
203 1WDA BAG 0.02936 0.42456 43.3333
204 1G0N PHH 0.0000000012 0.41656 43.3333
205 1G0N NDP 0.000000003601 0.40168 43.3333
206 1VL8 NAP 0.007661 0.4437 45
Pocket No.: 4; Query (leader) PDB : 1NNU; Ligand: TCT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1nnu.bio2) has 75 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1NNU; Ligand: NAD; Similar sites found: 60
This union binding pocket(no: 5) in the query (biounit: 1nnu.bio1) has 75 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4RJD TFP 0.02572 0.44691 None
2 2I3G NAP 0.01851 0.40355 1.74672
3 1CER NAD 0.01295 0.41887 3.05677
4 1HDO NAP 0.00007626 0.49439 3.39806
5 1GZ6 NAI 0.00003084 0.52067 3.49345
6 4OEV OXL 0.03852 0.43805 3.49345
7 3WXB NDP 0.0000001241 0.62151 3.93013
8 4RDH AMP 0.01856 0.43604 3.93013
9 5FTB ANP 0.01979 0.43792 4.80349
10 1RPN NDP 0.0001969 0.47216 5
11 3MN6 ATP 0.02415 0.41851 5
12 4OOE NDP 0.02846 0.40344 5
13 2C5A NAD 0.0006556 0.41909 6.66667
14 2C5A GDC 0.0006556 0.41909 6.66667
15 5UXF 2BA 0.04168 0.41743 6.66667
16 4PKG ATP 0.01829 0.4272 6.9869
17 5AOA PPI 0.03192 0.42652 6.9869
18 4B1V ATP 0.02159 0.42089 6.9869
19 4CBX ATP 0.03006 0.41643 7.08661
20 4CBU ATP 0.0412 0.40026 7.08661
21 1KXP ATP 0.02187 0.42333 7.42358
22 4YCA NDP 0.02448 0.40641 7.42358
23 1Z82 NDP 0.02621 0.40298 8.33333
24 4J7U NAP 0.00000108 0.40668 8.73362
25 4J7U YTZ 0.00000108 0.40668 8.73362
26 5JE8 NAD 0.02685 0.40674 9.17031
27 5XVQ SAH 0.01344 0.42553 10
28 1P77 ATR 0.006934 0.48008 10.0437
29 5H81 NAP 0.02593 0.41445 11.6667
30 1E5Q NDP 0.012 0.41579 11.7904
31 1EQ2 NAP 0.0003916 0.47722 12.2271
32 2FR1 NDP 0.00005701 0.50602 13.1004
33 1E6W NAD 0.0000005396 0.5994 13.3333
34 4ZRN NAD 0.00003448 0.5083 13.3333
35 4ZRN UPG 0.0008727 0.42199 13.3333
36 4K28 NAD 0.01378 0.42002 13.3333
37 3O26 NDP 0.00000003464 0.40146 13.3333
38 4K26 SFF 0.000004554 0.52612 13.4058
39 3VZS NAP 0.00005619 0.47179 13.5371
40 3VZS CAA 0.00002231 0.446 13.5371
41 4OBW SAM 0.01898 0.42364 15
42 5MQ6 NDP 0.03327 0.40687 15
43 5L4S NAP 0.0000004796 0.40419 15
44 5L4S 6KX 0.0000004796 0.40419 15
45 3V1Y NAD 0.01496 0.41605 16.5939
46 1HYH NAD 0.009445 0.41593 18.3406
47 4B1X ATP 0.02821 0.41519 21.875
48 3AY6 NAI 0.0000006869 0.56475 33.3333
49 1Q7B NAP 0.000009745 0.54573 35
50 3TLJ SAH 0.03028 0.4112 38.3333
51 3JQB NAP 0.00003824 0.52801 41.6667
52 3JQG NAP 0.00003897 0.52765 41.6667
53 4CM4 NAP 0.00003567 0.52544 41.6667
54 5JCJ NAP 0.00003784 0.52432 41.6667
55 4CMI NAP 0.00005208 0.51831 41.6667
56 1YXM ADE 0.001645 0.50912 41.6667
57 3JQ7 NAP 0.0001028 0.50911 41.6667
58 2WYV NAD 0.000000001574 0.42473 46.6667
59 4D42 W0I 0.0000000008825 0.48628 48.3333
60 4D42 NAP 0.0000000008825 0.48628 48.3333
Pocket No.: 6; Query (leader) PDB : 1NNU; Ligand: NAD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1nnu.bio1) has 75 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1NNU; Ligand: TCT; Similar sites found: 55
This union binding pocket(no: 7) in the query (biounit: 1nnu.bio1) has 76 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2I3G NAP 0.01902 0.40355 1.74672
2 1CER NAD 0.0133 0.41887 3.05677
3 1HDO NAP 0.00007927 0.49439 3.39806
4 1GZ6 NAI 0.000031 0.52129 3.49345
5 4OEV OXL 0.03922 0.43805 3.49345
6 3WXB NDP 0.0000001303 0.62151 3.93013
7 4RDH AMP 0.01897 0.43604 3.93013
8 5FTB ANP 0.02021 0.43792 4.80349
9 1RPN NDP 0.0002045 0.47216 5
10 3MN6 ATP 0.02471 0.41851 5
11 4OOE NDP 0.02917 0.40344 5
12 2C5A GDC 0.0006964 0.41885 6.66667
13 2C5A NAD 0.0006964 0.41885 6.66667
14 5UXF 2BA 0.04254 0.41743 6.66667
15 4PKG ATP 0.01872 0.4272 6.9869
16 4B1V ATP 0.0221 0.42089 6.9869
17 4CBX ATP 0.03073 0.41643 7.08661
18 4CBU ATP 0.04216 0.40026 7.08661
19 1KXP ATP 0.02237 0.42333 7.42358
20 4YCA NDP 0.02509 0.40641 7.42358
21 1Z82 NDP 0.02688 0.40298 8.33333
22 4J7U YTZ 0.000001138 0.40419 8.73362
23 4J7U NAP 0.000001138 0.40419 8.73362
24 5JE8 NAD 0.02751 0.40674 9.17031
25 5XVQ SAH 0.01378 0.42553 10
26 1P77 ATR 0.007081 0.48008 10.0437
27 5H81 NAP 0.02654 0.41445 11.6667
28 1E5Q NDP 0.01236 0.41575 11.7904
29 1EQ2 NAP 0.0004051 0.47722 12.2271
30 2FR1 NDP 0.00006832 0.50344 13.1004
31 4ZRN NAD 0.00003589 0.5083 13.3333
32 4ZRN UPG 0.000909 0.42199 13.3333
33 4K28 NAD 0.01414 0.42002 13.3333
34 4K26 SFF 0.000004774 0.52612 13.4058
35 3VZS NAP 0.00005819 0.47194 13.5371
36 3VZS CAA 0.00002116 0.4474 13.5371
37 4OBW SAM 0.04249 0.41192 15
38 5MQ6 NDP 0.03115 0.40872 15
39 5L4S NAP 0.0000005043 0.40173 15
40 5L4S 6KX 0.0000005043 0.40173 15
41 3V1Y NAD 0.01536 0.41605 16.5939
42 1HYH NAD 0.009716 0.41593 18.3406
43 4B1X ATP 0.02886 0.41519 21.875
44 1Q7B NAP 0.000008775 0.54843 35
45 3TLJ SAH 0.03098 0.4112 38.3333
46 3JQB NAP 0.00003967 0.52801 41.6667
47 3JQG NAP 0.00004043 0.52765 41.6667
48 4CM4 NAP 0.00003703 0.52544 41.6667
49 5JCJ NAP 0.00003928 0.52432 41.6667
50 4CMI NAP 0.00005403 0.51831 41.6667
51 1YXM ADE 0.001679 0.50912 41.6667
52 3JQ7 NAP 0.0001065 0.50911 41.6667
53 2WYV NAD 0.000000001664 0.42189 46.6667
54 4D42 W0I 0.0000000009489 0.48265 48.3333
55 4D42 NAP 0.0000000009489 0.48265 48.3333
Pocket No.: 8; Query (leader) PDB : 1NNU; Ligand: TCT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 1nnu.bio1) has 75 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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