Receptor
PDB id Resolution Class Description Source Keywords
2PK3 1.82 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF A GDP-4-KETO-6-DEOXY-D-MANNOSE REDUCTAS ANEURINIBACILLUS THERMOAEROPHILUS SDR SHORT-CHAIN DEHYDROGENASE/REDUCTASE ROSSMANN FOLD OXIDOREDUCTASE
Ref.: THE STRUCTURAL BASIS FOR CATALYTIC FUNCTION OF GMD TWO CLOSELY RELATED ENZYMES FROM THE GDP-D-RHAMNOSE BIOSYNTHESIS PATHWAY. FEBS J. V. 276 2686 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A2R A:401;
B:402;
Valid;
Valid;
none;
none;
submit data
639.296 C15 H24 N5 O17 P3 c1nc(...
GDD A:410;
B:411;
Valid;
Valid;
none;
none;
submit data
605.341 C16 H25 N5 O16 P2 c1nc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2PK3 1.82 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF A GDP-4-KETO-6-DEOXY-D-MANNOSE REDUCTAS ANEURINIBACILLUS THERMOAEROPHILUS SDR SHORT-CHAIN DEHYDROGENASE/REDUCTASE ROSSMANN FOLD OXIDOREDUCTASE
Ref.: THE STRUCTURAL BASIS FOR CATALYTIC FUNCTION OF GMD TWO CLOSELY RELATED ENZYMES FROM THE GDP-D-RHAMNOSE BIOSYNTHESIS PATHWAY. FEBS J. V. 276 2686 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 2PK3 - GDD C16 H25 N5 O16 P2 c1nc2c(n1[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 2PK3 - GDD C16 H25 N5 O16 P2 c1nc2c(n1[....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1RPN - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
2 2PK3 - GDD C16 H25 N5 O16 P2 c1nc2c(n1[....
3 1N7H - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
4 1N7G - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
5 5IN4 Kd = 11 uM 6CK C16 H22 F3 N5 O15 P2 c1nc2c(n1[....
6 1T2A - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
7 5IN5 Kd = 35 uM GFB C16 H25 N5 O15 P2 C[C@H]1[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: A2R; Similar ligands found: 279
No: Ligand ECFP6 Tc MDL keys Tc
1 A2R 1 1
2 ATR 0.825 0.957747
3 A22 0.821429 0.972222
4 NA7 0.784091 0.945946
5 A2P 0.772152 0.943662
6 AR6 0.72619 0.985915
7 APR 0.72619 0.985915
8 2AM 0.683544 0.930556
9 ENP 0.670213 0.932432
10 25L 0.666667 0.972222
11 NPW 0.666667 0.875
12 25A 0.655914 0.958333
13 NDP 0.650943 0.909091
14 XNP 0.648148 0.8625
15 TXP 0.64486 0.909091
16 NZQ 0.64486 0.897436
17 A2D 0.642857 0.958333
18 ODP 0.638889 0.897436
19 NJP 0.638889 0.933333
20 BA3 0.609195 0.958333
21 AGS 0.604396 0.933333
22 SAP 0.604396 0.933333
23 ADP 0.602273 0.985915
24 B4P 0.602273 0.958333
25 AP5 0.602273 0.958333
26 ATP 0.6 0.985915
27 AN2 0.595506 0.972222
28 AQP 0.593407 0.985915
29 5FA 0.593407 0.985915
30 M33 0.588889 0.945205
31 ADV 0.586957 0.945946
32 PAP 0.586957 0.971831
33 RBY 0.586957 0.945946
34 OAD 0.585859 0.958904
35 DG1 0.584746 0.909091
36 1DG 0.584746 0.909091
37 ADQ 0.581633 0.958904
38 OVE 0.581395 0.893333
39 2A5 0.576087 0.906667
40 V3L 0.574468 0.985915
41 3OD 0.574257 0.958904
42 TAP 0.571429 0.896104
43 AD9 0.569892 0.958904
44 ACP 0.565217 0.958904
45 NAP 0.563025 0.932432
46 ACQ 0.557895 0.958904
47 A3P 0.555556 0.957747
48 PO4 PO4 A A A A PO4 0.554455 0.890411
49 7D4 0.554348 0.893333
50 NA0 0.553719 0.92
51 APX 0.553398 0.921053
52 AMP 0.551724 0.957747
53 A 0.551724 0.957747
54 7D3 0.544444 0.893333
55 PRX 0.542553 0.881579
56 ANP 0.541667 0.958904
57 3AM 0.54023 0.916667
58 ADX 0.537634 0.8625
59 CA0 0.537634 0.958904
60 PPS 0.536082 0.8625
61 A1R 0.534653 0.896104
62 50T 0.531915 0.945205
63 CO7 0.53125 0.795455
64 ATF 0.530612 0.945946
65 BIS 0.528846 0.921053
66 OMR 0.526786 0.864198
67 0WD 0.521368 0.909091
68 7D5 0.517241 0.866667
69 ABM 0.516484 0.905405
70 SRA 0.511111 0.906667
71 APC 0.510417 0.945946
72 TAT 0.510204 0.945946
73 AMP MG 0.505495 0.88
74 AP2 0.505376 0.945946
75 A12 0.505376 0.945946
76 5AL 0.50505 0.945205
77 NAX 0.504425 0.8625
78 AV2 0.5 0.905405
79 00A 0.5 0.896104
80 NMN AMP PO4 0.495798 0.858974
81 AP0 0.495652 0.884615
82 AFH 0.495495 0.897436
83 5SV 0.495146 0.8375
84 SRP 0.49505 0.92
85 3AT 0.494949 0.958333
86 NAI 0.491228 0.896104
87 4AD 0.490385 0.933333
88 AU1 0.489583 0.958904
89 ADP MG 0.489583 0.893333
90 FYA 0.485981 0.893333
91 DLL 0.485714 0.945205
92 BEF ADP 0.484536 0.87013
93 ADP BEF 0.484536 0.87013
94 48N 0.482456 0.909091
95 XYA 0.481928 0.833333
96 RAB 0.481928 0.833333
97 ADN 0.481928 0.833333
98 8QN 0.480769 0.945205
99 OOB 0.480769 0.945205
100 DTP 0.48 0.893333
101 6V0 0.478261 0.884615
102 TXD 0.478261 0.896104
103 AMO 0.47619 0.945946
104 PAJ 0.47619 0.897436
105 ADP PO3 0.474747 0.930556
106 TXE 0.474138 0.896104
107 G3A 0.473214 0.909091
108 PTJ 0.472222 0.909091
109 1ZZ 0.472222 0.851852
110 AHX 0.471698 0.884615
111 MAP 0.471154 0.933333
112 UPA 0.470085 0.896104
113 ATP MG 0.47 0.893333
114 DAT 0.469388 0.893333
115 AR6 AR6 0.469027 0.931507
116 G5P 0.469027 0.909091
117 ADP BMA 0.46729 0.932432
118 3UK 0.46729 0.932432
119 NXX 0.465517 0.945946
120 DND 0.465517 0.945946
121 UP5 0.465517 0.907895
122 GTA 0.464912 0.875
123 SON 0.463918 0.945946
124 9SN 0.463636 0.884615
125 PR8 0.462963 0.8625
126 LAD 0.462963 0.873418
127 WAQ 0.462963 0.896104
128 N01 0.459677 0.893333
129 FA5 0.459459 0.92
130 ME8 0.458716 0.851852
131 NB8 0.458716 0.909091
132 TXA 0.458716 0.945946
133 ADJ 0.458333 0.864198
134 139 0.458333 0.8625
135 ADP ALF 0.456311 0.858974
136 ALF ADP 0.456311 0.858974
137 ETB 0.456 0.823529
138 DCA 0.456 0.813953
139 ANP MG 0.451923 0.883117
140 VO4 ADP 0.451923 0.918919
141 ADP VO4 0.451923 0.918919
142 DDS 0.45098 0.866667
143 GAP 0.45098 0.906667
144 30N 0.449612 0.744681
145 COA 0.448819 0.813953
146 0T1 0.448819 0.813953
147 COD 0.447154 0.802326
148 YAP 0.446429 0.907895
149 4TC 0.445378 0.884615
150 NDO 0.445312 0.906667
151 ITT 0.444444 0.930556
152 CNA 0.442623 0.92
153 XAH 0.442478 0.829268
154 A4P 0.441667 0.833333
155 APU 0.441667 0.883117
156 PUA 0.440945 0.873418
157 5AS 0.438776 0.770115
158 4UV 0.438596 0.907895
159 AMX 0.438462 0.823529
160 CAO 0.438462 0.786517
161 COS 0.438462 0.795455
162 TYM 0.436975 0.92
163 5N5 0.436782 0.808219
164 A A 0.436364 0.931507
165 LAQ 0.435897 0.851852
166 7D7 0.435294 0.733333
167 EAD 0.435115 0.8625
168 SCO 0.435115 0.835294
169 CMX 0.435115 0.835294
170 T5A 0.434426 0.831325
171 IVC 0.433824 0.804598
172 ATP A A A 0.433628 0.917808
173 EP4 0.433333 0.74359
174 CA6 0.432836 0.721649
175 OXK 0.432836 0.816092
176 JB6 0.432432 0.871795
177 ACO 0.431818 0.786517
178 FAM 0.431818 0.795455
179 5CD 0.431818 0.794521
180 A4D 0.431818 0.808219
181 FCX 0.431818 0.806818
182 101 0.431579 0.866667
183 4UU 0.431034 0.907895
184 GGZ 0.429907 0.814815
185 DAL AMP 0.429907 0.918919
186 62F 0.429577 0.851852
187 4UW 0.428571 0.873418
188 HAX 0.428571 0.795455
189 128 0.428571 0.788235
190 A A A 0.427273 0.893333
191 G5A 0.427184 0.770115
192 DA 0.427083 0.866667
193 AOC 0.427083 0.810811
194 D5M 0.427083 0.866667
195 FYN 0.425373 0.813953
196 3KK 0.425373 0.795455
197 12D 0.423729 0.797619
198 COK 0.422222 0.795455
199 SOP 0.422222 0.795455
200 MCD 0.422222 0.816092
201 P1H 0.422222 0.841463
202 G1R 0.420561 0.921053
203 YLP 0.420168 0.831325
204 CMC 0.419118 0.816092
205 CO6 0.419118 0.795455
206 NMX 0.419118 0.752688
207 1VU 0.419118 0.786517
208 6RE 0.416667 0.75
209 SCD 0.416058 0.835294
210 CAJ 0.416058 0.816092
211 FB0 0.416058 0.795455
212 2MC 0.416058 0.76087
213 MYR AMP 0.415929 0.829268
214 CA8 0.414286 0.721649
215 BCO 0.413043 0.795455
216 MLC 0.413043 0.816092
217 DTA 0.413043 0.776316
218 A1S 0.413043 0.795455
219 M2T 0.413043 0.725
220 1HE 0.413043 0.777778
221 3HC 0.413043 0.804598
222 AVV 0.412844 0.884615
223 BTX 0.412698 0.831325
224 NAD 0.412698 0.918919
225 1CZ 0.412587 0.806818
226 A3G 0.412371 0.789474
227 2VA 0.411765 0.789474
228 5X8 0.411765 0.776316
229 FAQ 0.411348 0.795455
230 MCA 0.410072 0.806818
231 YE1 0.410072 0.804598
232 CAA 0.410072 0.804598
233 COO 0.410072 0.795455
234 YLB 0.409836 0.831325
235 YLC 0.409836 0.851852
236 MTA 0.408602 0.763158
237 AYB 0.408 0.821429
238 MC4 0.407143 0.752688
239 SCA 0.407143 0.816092
240 2CP 0.407143 0.806818
241 A U 0.406504 0.858974
242 A3D 0.40625 0.906667
243 6AD 0.40566 0.897436
244 TYR AMP 0.405172 0.894737
245 NAE 0.40458 0.883117
246 COF 0.404255 0.777778
247 3CP 0.404255 0.816092
248 HGG 0.404255 0.816092
249 BYC 0.404255 0.795455
250 2KQ 0.404255 0.797753
251 COW 0.404255 0.786517
252 IRC 0.404255 0.804598
253 1GZ 0.404255 0.786517
254 TSB 0.40367 0.809524
255 TAD 0.403361 0.873418
256 IOT 0.403226 0.843373
257 CO8 0.402778 0.777778
258 S0N 0.402778 0.816092
259 A5A 0.401869 0.797619
260 V1N 0.401709 0.931507
261 AMP DBH 0.401709 0.906667
262 ALF ADP 3PG 0.401639 0.85
263 LA8 ALF 3PG 0.401639 0.85
264 BCA 0.401408 0.786517
265 4CA 0.401408 0.786517
266 UOQ 0.401361 0.777778
267 NHM 0.401361 0.777778
268 NHW 0.401361 0.777778
269 MYA 0.4 0.777778
270 UCC 0.4 0.777778
271 DCC 0.4 0.777778
272 3DH 0.4 0.763158
273 5F9 0.4 0.777778
274 YLA 0.4 0.831325
275 AHZ 0.4 0.829268
276 ST9 0.4 0.777778
277 MFK 0.4 0.777778
278 SO8 0.4 0.779221
279 VRT 0.4 0.759494
Ligand no: 2; Ligand: GDD; Similar ligands found: 134
No: Ligand ECFP6 Tc MDL keys Tc
1 GDD 1 1
2 GDC 1 1
3 GKE 1 1
4 GFB 0.804124 0.974359
5 GDR 0.804124 0.974359
6 6CK 0.795918 0.95
7 GDX 0.772277 0.987013
8 GP3 0.755556 0.961538
9 GDP 0.747253 0.961039
10 GKD 0.745098 1
11 JB2 0.745098 0.974359
12 GSP 0.744681 0.91358
13 GTP 0.741935 0.961039
14 GNH 0.73913 0.948718
15 G1R 0.734043 0.974026
16 JB3 0.719626 0.962025
17 GPD 0.704762 0.938272
18 GCP 0.697917 0.936709
19 G 0.692308 0.948052
20 5GP 0.692308 0.948052
21 GNP 0.690722 0.936709
22 GPG 0.683168 0.974359
23 G2R 0.673267 0.925
24 GMV 0.670103 0.936709
25 G3A 0.660377 0.961538
26 G5P 0.654206 0.961538
27 GAV 0.643564 0.925
28 Y9Z 0.641509 0.892857
29 G2P 0.64 0.925
30 GP2 0.639175 0.925
31 GTG 0.635514 0.925926
32 GDP MG 0.626263 0.888889
33 GMP 0.625 0.87013
34 GDP BEF 0.62 0.86747
35 ADQ 0.61165 0.910256
36 U2G 0.608696 0.95
37 G4M 0.604651 0.916667
38 ALF 5GP 0.60396 0.857143
39 0O2 0.603774 0.948052
40 GTP MG 0.601942 0.888889
41 BEF GDP 0.601942 0.857143
42 YGP 0.601852 0.891566
43 GCP G 0.596154 0.9
44 G4P 0.596154 0.948052
45 G3D 0.592233 0.948052
46 GDP ALF 0.584906 0.857143
47 GDP AF3 0.584906 0.857143
48 CG2 0.584746 0.95
49 G G 0.583333 0.924051
50 NGD 0.581197 0.949367
51 3GP 0.56701 0.935065
52 2MD 0.566667 0.882353
53 CAG 0.565574 0.872093
54 FEG 0.554622 0.892857
55 MGD 0.552846 0.882353
56 ZGP 0.55 0.860465
57 GDP 7MG 0.53913 0.901235
58 TPG 0.539062 0.833333
59 PGD 0.535433 0.914634
60 MD1 0.535433 0.882353
61 2GP 0.535354 0.948052
62 FE9 0.527559 0.770833
63 DBG 0.527132 0.9375
64 G A A A 0.524194 0.936709
65 U A G G 0.52 0.924051
66 G1R G1R 0.515385 0.9375
67 GH3 0.513761 0.935897
68 I2C FE2 CMO CMO 0.5 0.802198
69 DGT 0.495413 0.888889
70 IDP 0.495238 0.935065
71 GPX 0.491071 0.910256
72 DGI 0.485981 0.888889
73 G1G 0.484615 0.914634
74 BGO 0.48 0.9375
75 GPC 0.469231 0.892857
76 G C 0.46875 0.91358
77 P2G 0.466667 0.897436
78 PGD O 0.466667 0.842697
79 2GW 0.466102 0.792683
80 GUD 0.463636 0.8
81 UFM 0.463636 0.8
82 GDU 0.463636 0.8
83 MGP 0.463636 0.925
84 UPG 0.463636 0.8
85 U G A 0.461538 0.902439
86 C5G 0.460177 0.85
87 JBT 0.45977 0.810526
88 6G0 0.459459 0.925
89 G G U 0.459016 0.924051
90 P1G 0.457944 0.886076
91 GGM 0.457364 0.914634
92 DAU 0.448276 0.724138
93 IMP 0.447619 0.922078
94 GTA 0.447154 0.925926
95 DG 0.443396 0.876543
96 DGP 0.443396 0.876543
97 G U34 0.44186 0.902439
98 ADP BMA 0.435897 0.886076
99 APC G U 0.432836 0.876543
100 A2D 0.432692 0.884615
101 SAP 0.427273 0.841463
102 AGS 0.427273 0.841463
103 A G U 0.424658 0.902439
104 BA3 0.424528 0.884615
105 G G G RPC 0.424242 0.865854
106 G2Q 0.423729 0.925
107 ATP 0.422018 0.884615
108 AP5 0.420561 0.884615
109 B4P 0.420561 0.884615
110 ADP 0.420561 0.884615
111 139 0.419847 0.845238
112 AQP 0.418182 0.884615
113 APR 0.418182 0.884615
114 AR6 0.418182 0.884615
115 5FA 0.418182 0.884615
116 AN2 0.416667 0.873418
117 G7M 0.416667 0.9125
118 G G G C 0.416058 0.902439
119 AD9 0.414414 0.8625
120 UCG 0.414286 0.901235
121 A22 0.413793 0.897436
122 A G C C 0.413043 0.901235
123 SGP 0.412844 0.819277
124 ITT 0.412844 0.835443
125 ACQ 0.40708 0.8625
126 ANP 0.40708 0.8625
127 01G 0.406504 0.892857
128 1GW 0.40625 0.764706
129 DG DG 0.404959 0.879518
130 AFH 0.404762 0.855422
131 A4P 0.40458 0.882353
132 G C C C 0.401408 0.91358
133 ATF 0.4 0.851852
134 M33 0.4 0.85
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2PK3; Ligand: A2R; Similar sites found: 416
This union binding pocket(no: 1) in the query (biounit: 2pk3.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1ZGA SAH 0.005354 0.4183 1.24611
2 3LST SAH 0.01077 0.40423 1.24611
3 2WYV NAD 0.0001023 0.42412 1.53257
4 5KMS NAD 0.003979 0.44865 1.55763
5 1BXG NAD 0.002663 0.42677 1.55763
6 5KMS FAD 0.006282 0.42171 1.55763
7 1BW9 NAD 0.003546 0.40273 1.55763
8 3EVG SAH 0.00128 0.43394 1.81818
9 4K6B GLU 0.01815 0.40943 1.86335
10 4HXY NDP 0.0000001246 0.62488 1.86916
11 9LDT NAD 0.0001037 0.49511 1.86916
12 3CMC NAD 0.002456 0.46362 1.86916
13 1H6C SIN 0.005132 0.42888 1.86916
14 1H6C NDP 0.004795 0.42813 1.86916
15 2VVM FAD 0.007137 0.42331 1.86916
16 9LDB NAD 0.00008382 0.41905 1.86916
17 5M67 ADE 0.01255 0.41889 1.86916
18 5M67 NAD 0.01309 0.41803 1.86916
19 5M67 3D1 0.01337 0.4176 1.86916
20 5FJN FAD 0.01509 0.41012 1.86916
21 5FJN BE2 0.01713 0.41012 1.86916
22 4N9Z V3L 0.01328 0.40513 1.86916
23 2J5V PCA 0.0363 0.40363 1.86916
24 1LSS NAD 0.001613 0.42053 2.14286
25 4PIV NDP 0.00001632 0.5308 2.18069
26 2WPF FAD 0.01266 0.44087 2.18069
27 1BZL FAD 0.01328 0.44026 2.18069
28 2WPF WPF 0.01851 0.43381 2.18069
29 3SQP FAD 0.03828 0.43273 2.18069
30 1I0Z NAI 0.00009873 0.42223 2.18069
31 4TM3 FAD 0.02585 0.415 2.18069
32 5EW9 5VC 0.01969 0.43244 2.21402
33 5KKA 6V0 0.0001257 0.49295 2.24359
34 5ITV NAI 0.00000007965 0.63352 2.35294
35 3BP1 GUN 0.03487 0.40231 2.41379
36 4D42 NAP 0.00002442 0.54723 2.48227
37 4D42 W0I 0.00002442 0.54723 2.48227
38 5MDH NAD 0.00001135 0.45918 2.49221
39 4MDH NAD 0.00001968 0.45204 2.49221
40 2NAD NAD 0.001555 0.448 2.49221
41 1DXY NAD 0.002632 0.427 2.49221
42 1CER NAD 0.0003961 0.4137 2.49221
43 5EOW FAD 0.009735 0.41088 2.49221
44 5EB4 FAD 0.01331 0.41083 2.49221
45 4NTC FAD 0.01654 0.40738 2.49221
46 1WMA AB3 0.00000007142 0.44665 2.53623
47 1WMA NDP 0.00000007142 0.44665 2.53623
48 1NVM NAD 0.002162 0.43908 2.5641
49 1H5Q NAP 0.0000002424 0.4996 2.64151
50 2JHF NAD 0.01122 0.45471 2.6738
51 4ZA2 NAD 0.0000003531 0.6006 2.7668
52 3ORF NAD 0.00002674 0.44447 2.78884
53 4J1Q NDP 0.0000001103 0.62058 2.80374
54 1ZBQ NAD 0.000005109 0.45412 2.80374
55 5UAV TFB 0.003344 0.43414 2.80374
56 5UAV NDP 0.003344 0.43414 2.80374
57 1EBF NAD 0.002852 0.42233 2.80374
58 5MZI FYK 0.01565 0.42143 2.80374
59 5MZI FAD 0.01517 0.42143 2.80374
60 3ULK NDP 0.00398 0.41274 2.80374
61 1O5I NAD 0.00002403 0.50299 2.81124
62 1GZ6 NAI 0.00000262 0.46906 2.82132
63 1LTH NAD 0.0001119 0.44971 2.82132
64 4NZ6 DGL 0.02738 0.40333 2.8754
65 3O26 NDP 0.00000006614 0.63492 2.89389
66 2UYQ SAM 0.001339 0.47517 2.90323
67 5AYV NAP 0.0025 0.42313 2.91262
68 5AYV KPL 0.01136 0.40894 2.91262
69 4EUE NAI 0.001093 0.45103 3.11526
70 1V59 FAD 0.003257 0.4438 3.11526
71 4MP8 NAD 0.007055 0.42049 3.11526
72 5JAQ NAI 0.008999 0.41769 3.11526
73 5DP2 NAP 0.00607 0.41253 3.11526
74 3ZNN FAD 0.02212 0.41221 3.11526
75 1REO FAD 0.01319 0.41006 3.11526
76 2DKH FAD 0.009997 0.40922 3.11526
77 2DKH 3HB 0.01553 0.4068 3.11526
78 1VKO NAD 0.0001266 0.40546 3.11526
79 3BAZ NAP 0.001364 0.40104 3.11526
80 1EZ4 NAD 0.0005868 0.45548 3.14465
81 3GCZ SAM 0.003291 0.40807 3.19149
82 1GUZ NAD 0.0002045 0.47885 3.22581
83 2EXX NAP 0.0001596 0.40102 3.26797
84 1TZD ADP 0.01147 0.42269 3.27273
85 2CVQ NDP 0.0001534 0.41611 3.36391
86 1HDO NAP 0.0000001437 0.48499 3.39806
87 3V1U NAD 0.00000002068 0.64733 3.42679
88 1T26 NAI 0.00002087 0.5422 3.42679
89 1SOW NAD 0.00001788 0.53073 3.42679
90 1HYE NAP 0.00004725 0.4663 3.42679
91 5JY6 NAD 0.001939 0.45791 3.42679
92 3CIF NAD 0.0007483 0.45402 3.42679
93 4IDC NDP 0.001102 0.45221 3.42679
94 4IDC 1XX 0.001102 0.45221 3.42679
95 3C1O NAP 0.00087 0.44465 3.42679
96 5LD5 NAD 0.001343 0.43476 3.42679
97 3CIF G3H 0.008179 0.41541 3.42679
98 2A92 NAI 0.00005816 0.4147 3.42679
99 2CDU ADP 0.002344 0.41059 3.42679
100 1F06 2NP 0.01676 0.4002 3.4375
101 1F06 NDP 0.01676 0.4002 3.4375
102 5N2I NAP 0.004574 0.4084 3.44828
103 1WP4 NDP 0.0007105 0.40357 3.46021
104 1X1T NAD 0.000001645 0.46232 3.46154
105 1TDF NAP 0.01404 0.42915 3.48101
106 1TDF FAD 0.009161 0.4237 3.48101
107 4O1M NAD 0.0000142 0.53172 3.49206
108 1GV0 NAD 0.0000583 0.50458 3.54839
109 1KYQ NAD 0.000959 0.44361 3.64964
110 2VDV SAM 0.00507 0.4194 3.65854
111 2BD0 NAP 0.00000006092 0.5091 3.68852
112 1E1M FAD 0.02231 0.40999 3.69565
113 2BKA NDP 0.00003373 0.44359 3.71901
114 1H9A NAP 0.00002522 0.52726 3.73832
115 4TXI FAD 0.003007 0.4314 3.73832
116 1V6A TRE 0.008263 0.42906 3.73832
117 2BRY FAD 0.003998 0.42711 3.73832
118 5U8U FAD 0.0213 0.4174 3.73832
119 1DSS NAD 0.0005894 0.41359 3.73832
120 1A5Z NAD 0.0006546 0.42975 3.76176
121 3MB5 SAM 0.002623 0.40027 3.92157
122 2IMG MLT 0.02222 0.40175 3.97351
123 2PD4 DCN 0.00004758 0.51634 4
124 2PD4 NAD 0.0000558 0.51322 4
125 3A4T SFG 0.002001 0.41063 4.0146
126 1VBO MAN 0.01868 0.40845 4.02685
127 1D7O NAD 0.000002727 0.43421 4.0404
128 1UWK NAD 0.001288 0.46257 4.04984
129 5DN9 NAD 0.0007612 0.4594 4.04984
130 2VHW NAI 0.003885 0.43118 4.04984
131 2QRK AMP 0.005078 0.42806 4.04984
132 1PL6 NAD 0.002026 0.41601 4.04984
133 5JCA NDP 0.03089 0.40772 4.04984
134 5JCA FAD 0.017 0.40772 4.04984
135 3GDN HBX 0.02398 0.40707 4.04984
136 3GDN FAD 0.01756 0.40707 4.04984
137 4CNK FAD 0.02078 0.40278 4.04984
138 2CDC NAP 0.04497 0.40146 4.04984
139 1RP0 AHZ 0.007763 0.41298 4.22535
140 2ZAT NAP 0.000004134 0.46878 4.23077
141 2Q2V NAD 0.000001808 0.57695 4.31373
142 5MSO NAP 0.00000002525 0.64616 4.36137
143 1FEC FAD 0.003605 0.44265 4.36137
144 1GET NAP 0.01815 0.42255 4.36137
145 1GET FAD 0.01718 0.42255 4.36137
146 1X87 NAD 0.002613 0.42231 4.36137
147 2AQJ FAD 0.0224 0.41326 4.36137
148 2AQJ TRP 0.02172 0.41326 4.36137
149 5MBX SP5 0.02442 0.40881 4.36137
150 5MBX FAD 0.02442 0.40881 4.36137
151 4Q9N NAI 0.00001037 0.53956 4.36242
152 1P77 ATR 0.01053 0.42157 4.41176
153 3O03 NAP 0.0000001075 0.61869 4.46735
154 5L53 NAP 0.00000003768 0.62771 4.6729
155 2BH9 NAP 0.000198 0.47901 4.6729
156 3B20 NAD 0.001118 0.43994 4.6729
157 4EIP K2C 0.005464 0.4342 4.6729
158 4EIP FAD 0.005464 0.4342 4.6729
159 1I8T FAD 0.004192 0.43291 4.6729
160 1YKJ FAD 0.01052 0.43107 4.6729
161 1YKJ PHB 0.01052 0.43107 4.6729
162 5BUK FAD 0.02194 0.40425 4.6729
163 4L8V NAP 0.01085 0.40401 4.6729
164 1LDN NAD 0.000149 0.48813 4.74684
165 3H4V DVP 0.00001061 0.55576 4.86111
166 3H4V NAP 0.00003823 0.52882 4.86111
167 2HMT NAI 0.001711 0.4147 4.86111
168 1LUA NAP 0.004705 0.40788 4.87805
169 1Z6Z NAP 0.00001455 0.53125 4.96454
170 4U7W NDP 0.00000006475 0.63072 4.98442
171 4J36 FAD 0.003249 0.43115 4.98442
172 3L9W AMP 0.003137 0.42928 4.98442
173 4J36 1HR 0.006652 0.42755 4.98442
174 3L9W GSH 0.004777 0.4185 4.98442
175 2PWY SAH 0.005361 0.40886 4.98442
176 5JJR SAH 0.006827 0.40249 4.98442
177 5O4J PJL 0.01228 0.4052 5.10949
178 5O4J SAH 0.01343 0.40456 5.10949
179 5O4J 9KH 0.01343 0.40456 5.10949
180 2WSB NAD 0.00000008808 0.64851 5.11811
181 4D3F NAP 0.00212 0.42446 5.16129
182 2VZ0 D64 0.00005504 0.55041 5.22388
183 2VZ0 NAP 0.00005504 0.55041 5.22388
184 2WD7 NAP 0.00001165 0.53369 5.22388
185 1UGY GLA BGC 0.009656 0.40962 5.26316
186 1YXM ADE 0.000001124 0.64014 5.28053
187 1O6Z NAD 0.0002871 0.43122 5.28053
188 3MJE NDP 0.0000003834 0.60114 5.29595
189 2FR1 NDP 0.00000002758 0.5213 5.29595
190 4BVA NDP 0.002322 0.4351 5.29595
191 5MW4 5JU 0.004674 0.43176 5.29595
192 1PS9 FAD 0.006021 0.42768 5.29595
193 5HSA FAS 0.006032 0.42764 5.29595
194 2P41 SAH 0.002955 0.41823 5.29595
195 4BVA T3 0.01874 0.40208 5.29595
196 2VDY HCY 0.01226 0.42154 5.36193
197 1GEE NAD 0.00000004131 0.52842 5.36398
198 1R37 NAD 0.00127 0.45072 5.4755
199 1AE1 NAP 0.00000005407 0.64522 5.49451
200 3NJ4 AFX 0.01528 0.44355 5.60748
201 3NJ4 NAD 0.01533 0.44348 5.60748
202 5H81 NAP 0.001527 0.41547 5.60748
203 1KYZ SAH 0.004788 0.41276 5.60748
204 3R51 MMA 0.02441 0.42118 5.625
205 2HK9 ATR 0.01115 0.4114 5.81818
206 1J0X NAD 0.002143 0.45036 5.919
207 4MO2 FDA 0.009586 0.41442 5.919
208 5CUQ NSC 0.006442 0.4166 5.99251
209 2AE2 NAP 0.0000002805 0.62544 6.15385
210 2AE2 PTO 0.0000002805 0.62544 6.15385
211 1SAY PYR 0.001149 0.45269 6.23053
212 4RSL FAD 0.002847 0.4373 6.23053
213 1RSG FAD 0.007498 0.42422 6.23053
214 1GAD NAD 0.003246 0.42301 6.23053
215 1YY5 FAD 0.01023 0.41974 6.23053
216 3I6I NDP 0.00000841 0.41821 6.23053
217 1LDM NAD 0.0001313 0.417 6.23053
218 4REP FAD 0.01553 0.40679 6.23053
219 2DC1 NAD 0.001088 0.44534 6.35593
220 2GDZ NAD 0.00000006575 0.63503 6.36704
221 1E3W NAD 0.00000003173 0.53265 6.51341
222 1E6W NAD 0.00000006052 0.52505 6.53846
223 3S5W FAD 0.002096 0.43708 6.54206
224 1MO9 FAD 0.01401 0.43295 6.54206
225 1MO9 KPC 0.01446 0.43278 6.54206
226 3WLE NAD 0.003771 0.43177 6.54206
227 3GU3 SAH 0.007183 0.42068 6.54206
228 2XVE FAD 0.01643 0.42042 6.54206
229 5UAO FAD 0.00847 0.4179 6.54206
230 4USQ FAD 0.01335 0.40469 6.54206
231 1VM6 NAD 0.006612 0.40802 6.57895
232 2Q46 NAP 0.000001697 0.48292 6.71937
233 2CFC NAD 0.0000002344 0.5146 6.8
234 3H8V ATP 0.001774 0.42781 6.84932
235 3ABI NAD 0.0000207 0.44273 6.85358
236 2GVC FAD 0.002882 0.43349 6.85358
237 1JNR FAD 0.01549 0.42871 6.85358
238 3OND ADN 0.007619 0.42828 6.85358
239 4RPL FAD 0.01701 0.42157 6.85358
240 2YVF FAD 0.01703 0.41966 6.85358
241 2YVF NAD 0.01755 0.41966 6.85358
242 4RPL 3UC 0.02111 0.41876 6.85358
243 2R4J 13P 0.01777 0.414 6.85358
244 4CM9 NAP 0.000005614 0.54956 6.94444
245 4CME NAP 0.000005755 0.54718 6.94444
246 3JQ9 NAP 0.000007174 0.54485 6.94444
247 4CLR NAP 0.00001177 0.53349 6.94444
248 4CLO NAP 0.00001177 0.53159 6.94444
249 3BMQ NAP 0.0000038 0.47032 6.94444
250 3JQF NAP 0.000004914 0.46726 6.94444
251 3JQA NAP 0.00001191 0.46597 6.94444
252 3JQB NAP 0.00001286 0.46426 6.94444
253 3JQ8 NAP 0.000007329 0.46211 6.94444
254 3JQG NAP 0.00001604 0.46144 6.94444
255 3BMN NAP 0.000008816 0.45995 6.94444
256 4CM8 NAP 0.00001175 0.45988 6.94444
257 3BMO NAP 0.00001288 0.45868 6.94444
258 4CMI NAP 0.00001392 0.45789 6.94444
259 4CM4 NAP 0.00001463 0.45705 6.94444
260 3JQ7 NAP 0.00002756 0.45182 6.94444
261 3CH6 NAP 0.00001145 0.57294 6.99301
262 3CH6 311 0.00001145 0.57294 6.99301
263 3RJ5 NAD 0.00000009519 0.46797 7.08661
264 3QV1 NAD 0.0004326 0.45955 7.12166
265 5L95 AMP 0.0009781 0.43492 7.16846
266 4II2 ATP 0.003938 0.40381 7.22892
267 1UZN NAP 0.0000001705 0.56524 7.28745
268 1NFQ NAI 0.00000001175 0.67272 7.30769
269 1Y1P NMN AMP PO4 0.0000009015 0.57127 7.47664
270 3RKR NAP 0.00003819 0.53093 7.47664
271 4W6Z 8ID 0.0004401 0.47404 7.47664
272 1RM4 NDP 0.00078 0.45168 7.47664
273 4K26 NDP 0.000004958 0.45638 7.6087
274 4K26 SFF 0.000007727 0.41234 7.6087
275 1XSE NDP 0.000001429 0.42859 8.09969
276 4KQW NAP 0.01057 0.40926 8.09969
277 3OID NDP 0.000004342 0.55991 8.13953
278 4J7U NAP 0.00002074 0.54233 8.33333
279 4J7U YTZ 0.00002074 0.54233 8.33333
280 1H82 GZZ 0.003274 0.45486 8.41121
281 1H82 FAD 0.00281 0.45436 8.41121
282 1RYO OXL 0.01973 0.40848 8.41121
283 3LKZ SFG 0.005215 0.40415 8.41121
284 1UXG NAD 0.0001716 0.49516 8.41424
285 2YIP YIO 0.02778 0.40188 8.69565
286 5E4R NAP 0.005761 0.41491 8.72274
287 4XDZ NDP 0.00474 0.41432 8.72274
288 2F5Z FAD 0.01472 0.41151 8.72274
289 3V1Y NAD 0.0005552 0.40972 8.72274
290 1U7T NAD 0.00000008379 0.53546 8.81226
291 1U7T TDT 0.00000009411 0.45432 8.81226
292 5T9E NAP 0.0008742 0.44791 8.85609
293 1OAA OAA 0.000001151 0.42026 8.88031
294 4J4H NAI 0.01407 0.41496 8.88031
295 4J4H 1J1 0.01407 0.41496 8.88031
296 4JK3 NAD 0.008844 0.40395 8.88031
297 5U7W ADE 0.01852 0.41227 9.03427
298 4FGC PQ0 0.02404 0.40503 9.09091
299 5T9F TYR 0.000175 0.49349 9.22509
300 5T9F NAP 0.0006723 0.46571 9.22509
301 4YSX FAD 0.01687 0.40607 9.57447
302 2O4C NAD 0.002919 0.43068 9.73684
303 1CF2 NAP 0.005133 0.4143 9.96885
304 3ICC NAP 0.000001294 0.4718 10.1961
305 1G0N NDP 0.0000002584 0.62379 10.2473
306 1G0N PHH 0.000000371 0.62143 10.2473
307 1W8D NAP 0.0000006232 0.52892 10.2649
308 1W73 NAP 0.0000007216 0.52708 10.2649
309 3GGO ENO 0.004357 0.43416 10.2804
310 3UCL NAP 0.01668 0.42434 10.2804
311 3UCL CYH 0.01652 0.42279 10.2804
312 3UCL FAD 0.01652 0.42279 10.2804
313 3HB5 NAP 0.0000001659 0.4161 10.2804
314 3AY6 NAI 0.0000004662 0.45532 10.4089
315 1GEG NAD 0.0000000623 0.52236 10.5469
316 1MUU NAD 0.001131 0.40454 10.5919
317 1W6U NAP 0.0000005067 0.58454 10.596
318 5JCM ISD 0.008249 0.43745 10.643
319 5JCM FAD 0.008004 0.43745 10.643
320 5JCM NAD 0.008249 0.43745 10.643
321 2DBZ NAP 0.001071 0.44715 10.9034
322 1N5D NDP 0.00000001582 0.53529 11.1111
323 5X20 NAD 0.008979 0.40222 11.2179
324 1A27 NAP 0.0000006728 0.48962 11.4187
325 3WV8 ATP 0.004411 0.40724 11.9266
326 1ZK4 NAP 0.0000005526 0.60539 11.9522
327 1ZK4 AC0 0.01208 0.46248 11.9522
328 1X14 NAD 0.006243 0.40766 12.1495
329 4N49 SAM 0.004894 0.40714 12.1495
330 4JBI NDP 0.007893 0.40467 12.1495
331 1FK8 NAD 0.000001255 0.51265 12.4514
332 2DTX BMA 0.00000002611 0.67097 12.5
333 3ZV6 NAD 0.0000003884 0.43878 12.8114
334 3ZV6 4HB 0.000000419 0.43372 12.8114
335 2DKN NAI 0.0000001491 0.51979 12.9412
336 3D3W NAP 0.0000004823 0.60265 13.1148
337 1PR9 NAP 0.000000546 0.60024 13.1148
338 3AFN NAP 0.0000003928 0.60664 13.1783
339 1E5Q NDP 0.00007939 0.42929 13.3956
340 4FC7 NAP 0.0000006054 0.61314 13.7184
341 4FC7 COA 0.0000006054 0.61314 13.7184
342 1PN0 FAD 0.01742 0.41139 14.0187
343 1PN0 IPH 0.01809 0.41139 14.0187
344 3AD8 PYC 0.02982 0.41082 14.1414
345 3AD8 FAD 0.02982 0.41082 14.1414
346 1XKQ NDP 0.000002243 0.4608 15
347 3LN9 FLC 0.01416 0.43219 15.1079
348 1Q7B NAP 0.00000008794 0.51716 15.1639
349 5L4S 6KX 0.0000003539 0.61589 15.4088
350 5L4S NAP 0.0000003539 0.61589 15.4088
351 5CG1 NAD BBN 0.0001106 0.5256 15.4098
352 3OIG NAD 0.00002778 0.45276 16.5414
353 1QG6 TCL 0.00004378 0.52857 18.0077
354 3OJF IMJ 0.00001826 0.54359 18.2879
355 3OJF NDP 0.00001301 0.54176 18.2879
356 1JAY NAP 0.001329 0.4183 19.3396
357 4QED NAP 0.000000008094 0.67529 19.7581
358 4TQG NDP 0.0000001798 0.61352 20.743
359 3NUG NAD 0.00000003338 0.65031 22.2672
360 1I2B UPG 0.0002197 0.53993 23.676
361 1I2B USQ 0.0002197 0.53993 23.676
362 1I2B NAD 0.00000001213 0.42099 23.676
363 3QWI NAP 0.0000004551 0.60186 23.9875
364 3QWI CUE 0.0000009879 0.60186 23.9875
365 4CQM NAP 0.0000001444 0.51367 24.2991
366 1ZEM NAD 0.000000007664 0.57723 24.4275
367 1E6E FAD 0.01165 0.40952 25.7812
368 2YY7 NAD 0.0000000002355 0.74592 25.9615
369 1J5P NAD 0.0001339 0.42281 26.087
370 3RFV NAI 0.00000002295 0.55414 26.5918
371 3RFV 15L 0.00000008752 0.54018 26.5918
372 3A4V NAD 0.0000000001757 0.54941 29.653
373 3A4V PYR 0.0000000001757 0.54941 29.653
374 3WXB NDP 0.000000008981 0.54062 29.9065
375 3LAD FAD 0.007971 0.42299 30.8411
376 2C29 NAP 0.0000004859 0.42429 30.8605
377 2C29 DQH 0.000001886 0.40924 30.8605
378 2X6T NAP 0.00000005771 0.51939 31.7757
379 1VL8 NAP 0.000000362 0.48078 31.8352
380 1EQ2 NAP 0.0000005993 0.49006 33.2258
381 4NBT NAD 0.00000002663 0.54311 33.3333
382 2B4Q NAP 0.0000001972 0.50655 33.3333
383 2RH4 EMO 0.00000003358 0.44369 33.6449
384 1XHL NDP 0.0000009452 0.5877 34.2679
385 4PVD NDP 0.0000002416 0.60332 34.891
386 3VZS NAP 0.0000005377 0.42617 35.7977
387 1SB8 UD2 0.000000001125 0.7542 36.0795
388 1SB8 NAD 0.0000000008233 0.7542 36.0795
389 1BXK NAD 0.000000001967 0.69993 36.4486
390 3LU1 NAD 0.00000000007023 0.60935 36.7601
391 2C5A GDC 0.0000002012 0.40704 37.0717
392 2C5A NAD 0.0000002012 0.40704 37.0717
393 1E7S NAP 0.00000001684 0.66574 38.3178
394 2Q1S NAI 0.000001132 0.60203 38.3178
395 3SJ7 NDP 0.0000004908 0.50393 41.2698
396 1UDB NAD 0.000000001829 0.44712 41.433
397 1EK6 UPG 0.000000003062 0.73796 42.9907
398 1EK6 NAI 0.000000002916 0.73612 42.9907
399 1RKX NAD 0.0000000003863 0.57984 42.9907
400 1GY8 NAD 0.00000002586 0.52833 43.3022
401 1KEW TYD 0.00000000428 0.72381 44.2368
402 1ORR NAD 0.000000001495 0.71501 44.2368
403 1KEW NAD 0.0000000146 0.70021 44.2368
404 1Z45 NAD 0.000000009099 0.54875 44.2368
405 4GLL NAD 0.00000001316 0.67051 44.5483
406 2Q1W NAD 0.00000148 0.46987 44.5483
407 2PZM NAD 0.0000003799 0.62396 44.8598
408 2PZM UDP 0.0000003799 0.62396 44.8598
409 3KO8 NAD 0.000000004024 0.54359 44.8718
410 1R6D NAD 0.000000001996 0.74392 45.1713
411 1R6D DAU 0.000000007971 0.71403 45.1713
412 1WVG APR 0.0000000002613 0.63717 46.729
413 4ZRN NAD 0.0000000009123 0.54486 46.7949
414 4ZRN UPG 0.000000008152 0.44106 46.7949
415 1OC2 NAD 0.00000004158 0.40826 47.352
416 1OC2 TDX 0.00000004158 0.40826 47.352
Pocket No.: 2; Query (leader) PDB : 2PK3; Ligand: A2R; 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: 2pk3.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2PK3; Ligand: GDD; Similar sites found: 36
This union binding pocket(no: 3) in the query (biounit: 2pk3.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2FKA BEF 0.0121 0.42625 None
2 2GN3 MMA 0.04823 0.40963 2.38095
3 3AJ6 NGA 0.02657 0.40911 2.44755
4 3I7V ATP 0.01946 0.40659 3.73134
5 4XG0 CIT 0.02609 0.40683 4.68384
6 5HX1 UMP 0.03424 0.40481 5.7971
7 2CFC KPC 0.01915 0.41777 6.8
8 3CH6 NAP 0.006263 0.42663 6.99301
9 3CH6 311 0.006263 0.42663 6.99301
10 2EB5 OXL 0.03453 0.40518 7.86517
11 4DZ1 DAL 0.02899 0.4103 8.10811
12 4ZWP M44 0.03379 0.40288 9.34579
13 3AI3 SOL 0.003077 0.45755 10.2662
14 4A91 GLU 0.01561 0.42898 10.7383
15 3A4M ADP 0.03805 0.40013 12.3077
16 3G5N PB2 0.04017 0.4022 14.3302
17 2X6T ADP BMA 0.0007197 0.41474 31.7757
18 1EQ2 ADQ 0.001031 0.43929 33.2258
19 1SB8 UD2 0.00000004103 0.64522 36.0795
20 1SB8 NAD 0.0000007925 0.58455 36.0795
21 3LU1 UD2 0.00000005479 0.60728 36.7601
22 2Q1S NAI 0.0006648 0.45537 38.3178
23 1EK6 NAI 0.000000237 0.61352 42.9907
24 1EK6 UPG 0.000002319 0.57277 42.9907
25 1GY8 UDP 0.00004902 0.53643 43.3022
26 1KEW NAD 0.0000001705 0.61716 44.2368
27 1Z45 UPG 0.0000002338 0.60887 44.2368
28 1KEW TYD 0.0000004947 0.59592 44.2368
29 2PZM NAD 0.0004169 0.46395 44.8598
30 2PZM UDP 0.0004169 0.46395 44.8598
31 1R6D DAU 0.0000000225 0.65651 45.1713
32 1R6D NAD 0.00000005426 0.64129 45.1713
33 1WVG CXY 0.00000008753 0.60569 46.729
34 4ZRN UPG 0.000009407 0.40452 46.7949
35 1OC2 NAD 0.00000007045 0.43135 47.352
36 1OC2 TDX 0.00000007045 0.43135 47.352
Pocket No.: 4; Query (leader) PDB : 2PK3; Ligand: GDD; 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: 2pk3.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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