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Receptor
PDB id Resolution Class Description Source Keywords
4DDY 1.36 Å EC: 3.5.2.6 CTX-M-9 CLASS A BETA-LACTAMASE COMPLEXED WITH COMPOUND 10 ESCHERICHIA COLI CTX-M MOLECULAR DOCKING FRAGMENT INHIBITOR HYDROLASE-HYDINHIBITOR COMPLEX
Ref.: STRUCTURE-BASED DESIGN OF POTENT AND LIGAND-EFFICIE INHIBITORS OF CTX-M CLASS A BETA-LACTAMASE J.MED.CHEM. V. 55 2163 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DMS A:305;
A:306;
B:309;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
DN6 A:301;
A:302;
A:303;
A:304;
B:301;
B:302;
B:303;
B:304;
B:305;
B:306;
B:307;
B:308;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
Ki = 21 uM
333.268 C15 H10 F3 N5 O c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4DDY 1.36 Å EC: 3.5.2.6 CTX-M-9 CLASS A BETA-LACTAMASE COMPLEXED WITH COMPOUND 10 ESCHERICHIA COLI CTX-M MOLECULAR DOCKING FRAGMENT INHIBITOR HYDROLASE-HYDINHIBITOR COMPLEX
Ref.: STRUCTURE-BASED DESIGN OF POTENT AND LIGAND-EFFICIE INHIBITORS OF CTX-M CLASS A BETA-LACTAMASE J.MED.CHEM. V. 55 2163 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 38 families.
1 4DDY Ki = 21 uM DN6 C15 H10 F3 N5 O c1cc(cc(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 32 families.
1 4DDY Ki = 21 uM DN6 C15 H10 F3 N5 O c1cc(cc(c1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 4DDY Ki = 21 uM DN6 C15 H10 F3 N5 O c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DN6; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 DN6 1 1
2 F13 0.707692 0.933333
3 DN8 0.681818 0.891304
4 0J7 0.630137 0.866667
5 DN3 0.616438 0.684211
6 0J6 0.564103 0.866667
7 0JB 0.5 0.8125
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4DDY; Ligand: DN6; Similar sites found with APoc: 35
This union binding pocket(no: 1) in the query (biounit: 4ddy.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 4USI ATP None
2 1NU4 MLA None
3 3HUN ZZ7 1.90114
4 4WGF HX2 1.95122
5 5TPR NAD 2.6616
6 3ORK AGS 3.04183
7 3OV6 MK0 3.04183
8 6CGD GNP 3.04183
9 4CS4 AXZ 3.42205
10 4CS4 ANP 3.42205
11 4YNU FAD 3.42205
12 4YNU LGC 3.42205
13 3UEC ALA ARG TPO LYS 3.42466
14 4CNK FAD 3.80228
15 4JBL MET 3.80228
16 1I0B PEL 3.80228
17 1YQS BSA 4.18251
18 4KQR VPP 4.18251
19 2EFX NFA 4.56274
20 1C3X 8IG 4.94297
21 3I7V B4P 5.97015
22 3LF0 ATP 6.14035
23 5EOB 5QQ 6.46388
24 3IHB GLU 7.22433
25 5EXE 5SR 7.22433
26 5BUK FAD 7.98479
27 1JOC ITP 8
28 4K91 SIN 8.36502
29 2VGK REZ 10.2662
30 3NOJ PYR 13.0252
31 5GM9 CBK 15.0235
32 5EYK 5U5 15.2542
33 5TVF PUT 21.1765
34 5TVM PUT 21.1765
35 4OKE AMP 23.2143
Pocket No.: 2; Query (leader) PDB : 4DDY; Ligand: DN6; 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: 4ddy.bio2) has 4 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4DDY; Ligand: DN6; Similar sites found with APoc: 175
This union binding pocket(no: 3) in the query (biounit: 4ddy.bio2) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 3FAP ARD None
2 1ZEI CRS None
3 2QA8 GEN None
4 3UUD EST None
5 5HYR EST None
6 5WGD EST None
7 5DXE EST None
8 2QZO KN1 None
9 5WGQ EST None
10 2BJ4 OHT None
11 3WR7 COA None
12 5XSS XYP None
13 1XON PIL 1.14068
14 3GWT 066 1.14068
15 5OHJ 9VE 1.14068
16 2I0G I0G 1.16732
17 3OLL EST 1.25
18 4J24 EST 1.25
19 4G6I RS3 1.42857
20 3WCA FPS 1.52091
21 3G58 988 1.52091
22 1YKI NFZ 1.84332
23 1YKI FMN 1.84332
24 5G57 6M5 1.90114
25 5W6Y TRP 1.90114
26 1NP7 FAD 1.90114
27 4UDB CV7 1.90114
28 4LOC BTN 1.90114
29 2RHO GSP 1.90114
30 6FBA D48 1.90114
31 2RHO GDP 1.90114
32 5MWY YNU 1.90114
33 2HFP NSI 1.90114
34 5HCV 60R 1.94553
35 4XB4 45D 1.97368
36 4H6U ACO 2
37 5WL1 CUY 2.0202
38 5WL1 D3D 2.0202
39 1TID ATP 2.20588
40 3KH5 ADP 2.28137
41 3KH5 AMP 2.28137
42 3DWB RDF 2.28137
43 4RPL FAD 2.28137
44 4RPL 3UC 2.28137
45 3OBT SLB 2.28137
46 2VL8 UDP 2.28137
47 2VL8 CTS 2.28137
48 4RW3 TDA 2.28137
49 1DB1 VDX 2.3166
50 2P1C GG3 2.5641
51 1TH8 ADP 2.58621
52 2HFN FMN 2.61438
53 3A51 VDY 2.6616
54 4D42 W0I 2.6616
55 4D42 NAP 2.6616
56 4Q0A 4OA 2.6616
57 4ZBA GDS 2.69058
58 5HGZ ACO 2.88066
59 2IL4 COA 2.91262
60 5FVJ ACO 3.01205
61 4Y30 49L 3.04183
62 4Y30 SAH 3.04183
63 4HWS 1B3 3.04183
64 3P9C SAH 3.04183
65 3E7O 35F 3.04183
66 1H65 GDP 3.04183
67 3KLL MAL 3.04183
68 4UA3 COA 3.09278
69 4R57 ACO 3.40909
70 3CV9 VDX 3.42205
71 6BHV DQV 3.42205
72 5APK 76E 3.42205
73 3QT6 2P0 3.42205
74 1HYH NAD 3.42205
75 4PJT 2YQ 3.42205
76 5W7K SAH 3.42205
77 5EEH P9P 3.45745
78 5EEH SAH 3.45745
79 4DRI RAP 3.47222
80 4B7P 9UN 3.47826
81 4IWN GEK 3.49345
82 5HH0 COA 3.5
83 4BUY F37 3.75
84 5NTP 98E 3.78151
85 4MFL MFK 3.80228
86 5MBC FMN 3.80228
87 3NTA COA 3.80228
88 3NTD COA 3.80228
89 1KIJ NOV 3.80228
90 5EPO TUD 3.81679
91 5ICE 2H4 4.18251
92 5L92 C0R 4.18251
93 5L92 MLA 4.18251
94 4COL DTP 4.18251
95 1ZGA HMK 4.18251
96 5N8V KZZ 4.34783
97 5B4B LP5 4.43548
98 2IV3 UDP 4.56274
99 4QWT ACD 4.56274
100 3PVT 3HC 4.56274
101 3WUR O4B 4.67836
102 3TKY N7I 4.94297
103 2VPY PCI 4.94297
104 3HLX PQQ 5.03876
105 3VVY ET 5.15464
106 5A4W QCT 5.18868
107 4WQ2 3SU 5.20231
108 1POC GEL 5.22388
109 2B4D COA 5.26316
110 3KP6 SAL 5.29801
111 3RDE OYP 5.32319
112 2BVL GLC 5.32319
113 2BVL UDP 5.32319
114 6FK6 DOK 5.32319
115 4RDN 6MD 5.38922
116 3L0E G58 5.5336
117 4DRJ RAP 5.55556
118 6F68 GSH 5.69106
119 6F68 4EU 5.69106
120 2P54 735 5.70342
121 3KDU NKS 5.70342
122 5W3K 9TY 5.70342
123 5W3K NDP 5.70342
124 2WH8 II2 5.70342
125 2UXI G50 5.71429
126 6C28 WCA 5.91398
127 2O4J VD4 6.08365
128 3VRV YSD 6.08365
129 5ERM 210 6.08365
130 1RDT L79 6.19835
131 6A5Y 9CR 6.30252
132 1FM9 9CR 6.30252
133 3KXC PLM 6.32911
134 4XDY HIO 6.46388
135 4POJ 2VP 6.49351
136 5GPG RAP 6.83761
137 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 6.84411
138 2GCE RFC 6.84411
139 2GCE SFC 6.84411
140 4KVX ACO 7.05128
141 3HUJ AGH 7.17703
142 4DW4 U5P 7.18563
143 1GNI OLA 7.22433
144 3STK PLM 7.57576
145 1XVB BHL 7.60456
146 4KQW NAP 7.60456
147 4R6W PC 7.75194
148 2BYC FMN 8.0292
149 4WRI OKA 8.85417
150 5W7U GY8 9.13706
151 5CSD ACD 9.43396
152 5NJI 8Z2 9.93789
153 5B25 4QJ 11.0266
154 5ZCE MTT 11.0266
155 4KBY C2E 11.1111
156 1X0P FAD 11.1888
157 2E2R 2OH 11.4754
158 6DXL HG4 11.5183
159 2IYG FMN 12.0968
160 3ZJ0 ACO 12.1359
161 1YRX FMN 12.3967
162 4V1T ADP 12.5
163 3D9F FAD 13.6882
164 3D9F N6C 13.6882
165 3UXM 0DN 14.218
166 2FV5 541 14.5594
167 5ZCO PSC 15.2941
168 2DYS PSC 15.2941
169 2DYR PSC 15.2941
170 5WIU AQD 16.73
171 4NKW PLO 17.1103
172 3B99 U51 17.1103
173 5NWD 9C8 18.3673
174 2WPF FAD 18.6312
175 2XXP DSL 20.1521
Pocket No.: 4; Query (leader) PDB : 4DDY; Ligand: DN6; Similar sites found with APoc: 13
This union binding pocket(no: 4) in the query (biounit: 4ddy.bio2) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 5T2U NAP 2.82258
2 4ZA2 NAD 3.16206
3 1UH4 GLC GLC GLC 3.80228
4 4NBW NAD 3.89105
5 5HSA FAS 4.18251
6 1H5Q NAP 4.90566
7 1HV9 UD1 7.22433
8 6EJI UD2 7.60456
9 5F5N NAD 8.3045
10 1MQ0 BRD 9.28571
11 2FB3 5AD 12.1673
12 2FB3 GTP 12.1673
13 5OES ADP 20.1521
Pocket No.: 5; Query (leader) PDB : 4DDY; Ligand: DN6; Similar sites found with APoc: 1
This union binding pocket(no: 5) in the query (biounit: 4ddy.bio2) has 6 residues
No: Leader PDB Ligand Sequence Similarity
1 6C99 EQY 3.04183
Pocket No.: 6; Query (leader) PDB : 4DDY; Ligand: DN6; 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: 4ddy.bio2) has 1 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4DDY; Ligand: DN6; Similar sites found with APoc: 416
This union binding pocket(no: 7) in the query (biounit: 4ddy.bio2) has 5 residues
No: Leader PDB Ligand Sequence Similarity
1 4U5X GNP None
2 4NP3 2L2 None
3 1Z0K GTP None
4 5N1Z 8GQ None
5 3HVJ 705 None
6 1TU3 GNP None
7 5EQ0 5R0 PHE ALA LEU ELY 5R5 None
8 5EPL 5R0 PHE ALA LEU ELY 5R5 None
9 5YLT C7N 0.760456
10 5YLT SFG 0.760456
11 1UJ2 C5P 0.793651
12 1UJ2 ADP 0.793651
13 2CFA FAD 0.921659
14 1XX6 ADP 1.04712
15 6EDK 1YA 1.14068
16 6CDG PRO GLY LEU TRP LYS SER 1.1976
17 5GQI CTP 1.21457
18 3EWA ANP 1.24224
19 3RK0 AMP 1.26582
20 3RK1 ATP 1.26582
21 2HF9 GSP 1.32743
22 2YOH WMJ 1.42857
23 2CNE DFJ 1.52091
24 1D2E GDP 1.52091
25 1DAK DPU 1.78571
26 1DAK ADP 1.78571
27 2DPM SAM 1.90114
28 2C78 GNP 1.90114
29 2C77 GNP 1.90114
30 3TK1 GDP 1.90114
31 5W7Q GDP 1.90114
32 1T7Q 152 1.90114
33 1T7Q COA 1.90114
34 2OBM ADP 1.90114
35 5W75 GDP 1.90114
36 4LC1 GDP 1.90114
37 5D63 FUC GAL GLA 1.90114
38 2WOE AR6 1.90114
39 1LPD ADE 1.9685
40 4BAS GNP 2.01005
41 2BME GNP 2.15054
42 4YDS ATP 2.19298
43 2GQT FAD 2.28137
44 4RD0 GDP 2.28137
45 1G7S GDP 2.28137
46 5X40 ACP 2.28137
47 4EIL NDP 2.28137
48 4LYA ATP 2.28137
49 5L3W GDP 2.28137
50 1RYI FAD 2.28137
51 4IXH IMP 2.28137
52 2GH9 MLR 2.28137
53 1RYI GOA 2.28137
54 3P4X ADP 2.28137
55 3A4M ADP 2.30769
56 2ZE7 AMP 2.37154
57 2ZE7 DST 2.37154
58 3QLM PLM 2.41935
59 4E03 ADP 2.42718
60 6EBQ FMN 2.5
61 5U32 GDP 2.54237
62 4ZG4 VO4 ADP 2.6616
63 3DZD ADP 2.6616
64 4PFO ADP 2.6616
65 2GKS ADP 2.6616
66 2IYL GDP 2.6616
67 4MZU COA 2.6616
68 1DAR GDP 2.6616
69 2OM2 GDP 2.6616
70 2XT3 ADP 2.6616
71 1Y3A GDP 2.6616
72 2VHW NAI 2.6616
73 2NCD ADP 2.6616
74 4NON GDP 2.69231
75 2BEK ATP 2.72374
76 5CSM TRP 2.73438
77 1YZG GDP 2.7933
78 2FH5 GTP 2.80374
79 1M7G AV2 2.8436
80 1RC0 KT5 2.87081
81 3B5J 12D 2.88066
82 3QXC ATP 2.89256
83 5Z49 RUB 2.92887
84 5J3R GSH 2.95567
85 1F9V ADP 3.04183
86 2IHU TP9 3.04183
87 2Y65 ADP 3.04183
88 4DEC UDP 3.04183
89 4DEC 3PG 3.04183
90 5FTB ANP 3.04183
91 2JB2 FAD 3.04183
92 2JB2 PHE 3.04183
93 2B8W ALF 5GP 3.04183
94 1BG2 ADP 3.04183
95 5WC2 ADP 3.04183
96 1OXV ANP 3.04183
97 1YTM ATP 3.04183
98 3COB ADP 3.04183
99 6CS8 F9Y 3.04183
100 6DEN FAD 3.04183
101 6DEN G8A 3.04183
102 6DEN TP9 3.04183
103 1M2O GNP 3.15789
104 1ZD9 GDP 3.19149
105 5A65 TPP 3.22581
106 4YMU ATP 3.33333
107 4KCL H4B 3.42205
108 4KCL H44 3.42205
109 2E9L PLM 3.42205
110 2WKQ GTP 3.42205
111 1V5F TPP 3.42205
112 1V5F FAD 3.42205
113 4XYM A12 3.42205
114 1SC6 NAD 3.42205
115 5H7K GDP 3.42205
116 4JB1 NAP 3.42205
117 4JB1 FAD 3.42205
118 5I0H ADP BEF 3.42205
119 4AVB ACO 3.42205
120 5N6C NAD 3.42205
121 1WDT GTP 3.42205
122 2MBR FAD 3.42205
123 2MBR EPU 3.42205
124 1KGZ PRP 3.42205
125 3FVQ ATP 3.42205
126 5UR0 NAD 3.42205
127 4R98 GNH 3.42205
128 1RYH GNP 3.44828
129 4LHW GNP 3.44828
130 3QBT GNP 3.44828
131 3VX3 ADP 3.62903
132 2CJW GDP 3.64583
133 1D5C GDP 3.7037
134 2X77 GDP 3.7037
135 5EE5 GTP 3.75587
136 1FNN ADP 3.80228
137 3EZ2 ADP 3.80228
138 4FRZ ADP 3.80228
139 1XMV ADP 3.80228
140 3FWY ADP 3.80228
141 3LRE ADP 3.80228
142 3AB3 GDP 3.80228
143 3T34 GDP 3.80228
144 4R43 GDP 3.80228
145 2OFW ADX 3.84615
146 4XVU ATP 3.91304
147 4XTR ADP 3.91304
148 4XTR ATP 3.91304
149 3D3H M4O 4
150 2HT6 GDP 4.02299
151 2W2X GSP 4.03226
152 4YV5 SVR 4.09836
153 1Z6T ADP 4.18251
154 5FG3 GDP 4.18251
155 1SAY PYR 4.18251
156 2ZR9 DTP 4.18251
157 2VVG ADP 4.18251
158 1RE8 BD2 4.18251
159 2HCJ GDP 4.18251
160 1XKV ATP 4.18251
161 4G86 BNT 4.18251
162 5YT0 GDP 4.18251
163 2QZ4 ADP 4.19847
164 1Z06 GNP 4.2328
165 6FTB M0E 4.28571
166 1U70 MTX 4.30108
167 1U70 NDP 4.30108
168 1YZN GNP 4.32432
169 1VG1 GDP 4.32432
170 1VG9 GDP 4.32432
171 3UXH FAD 4.34783
172 3UXH UXH 4.34783
173 2BCG GDP 4.36893
174 6B8B CZJ 4.41767
175 6B8B ADP 4.41767
176 2QG6 NMN 4.52261
177 5M7P ADP 4.56274
178 5JCP GDP ALF 4.56274
179 1TI7 NAP 4.56274
180 3K00 MTT 4.56274
181 1FP6 ADP 4.56274
182 2CFD R4A 4.56274
183 5L3V GDP 4.56274
184 6B4K ANP 4.56274
185 5IRR GSP 4.56274
186 5L3S GNP 4.56274
187 2VOS ADP 4.56274
188 3QDK QDK 4.56274
189 6BK3 UDP 4.56274
190 4IHQ ADP 4.56274
191 1RRC ADP 4.56274
192 2ZPA ADP 4.56274
193 6G14 G4P 4.56274
194 3Q9L ATP 4.61538
195 3W9F I3P 4.61538
196 4R2I ANP 4.7619
197 2ZTS ADP 4.78088
198 3Q72 GNP 4.81928
199 2H04 4UN 4.94297
200 6C0B MLI 4.94297
201 2G77 GDP 4.94297
202 3UYK 0CX 4.94297
203 1KK1 GNP 4.94297
204 2ZYK GLC GLC GLC GLC GLC GLC GLC GLC 4.94297
205 4YJ1 ADP 4.94297
206 2C1X UDP 4.94297
207 3HU3 AGS 4.94297
208 1MDZ DCS 4.94297
209 1MDZ PLP 4.94297
210 5VGR GDP 4.94297
211 5EXT ADP 5
212 1Z0F GDP 5.02793
213 5EP2 AZU 5.07812
214 2A5J GDP 5.2356
215 4PTZ FMN 5.2356
216 5KUT GDP 5.29101
217 4KVA GTP 5.32319
218 5FAL COA 5.32319
219 5FAL SKT 5.32319
220 4RZ3 ADP 5.32319
221 2WIC GNP 5.32319
222 2QN6 GDP 5.37634
223 3IA4 NDP 5.55556
224 2J0V GDP 5.66038
225 1W0J ADP BEF 5.70342
226 5TSH ADP 5.70342
227 4UMX VVS 5.70342
228 5TSH ANP 5.70342
229 2O4C NAD 5.70342
230 3MD0 GDP 5.70342
231 5AM1 I5T 5.70342
232 3E70 GDP 5.70342
233 2X2M X2M 5.70342
234 2OG2 MLI 5.70342
235 4D0G GTP 5.71429
236 3HIW C2X 5.79151
237 5J5R 6G1 5.9126
238 5J5R IMP 5.9126
239 5DI3 GNP 5.94595
240 3ZL8 ADP 5.94966
241 5N69 ADP 6.03015
242 1F6B GDP 6.06061
243 2DPY ADP 6.08365
244 5V2J 7WV 6.08365
245 5V2J UDP 6.08365
246 2ZFI ADP 6.08365
247 2YNE YNE 6.08365
248 2YNE NHW 6.08365
249 1GQY ACP 6.08365
250 1P3D ANP 6.08365
251 5ZBR ANP 6.08365
252 1B0U ATP 6.10687
253 1DS6 GDP 6.11111
254 3IIJ ADP 6.11111
255 1OW3 GDP 6.21762
256 4TL6 ANP 6.32411
257 4QM7 GTP 6.43275
258 4ZVV GN0 6.46388
259 4ZVV NAD 6.46388
260 3FSJ D7K 6.46388
261 2FAH GDP 6.46388
262 2GK6 ADP 6.46388
263 5IRN ADP 6.46388
264 2GCN GDP 6.46766
265 2GCO GNP 6.46766
266 4D0N GDP 6.48649
267 6BCA GSP 6.48649
268 5HPY GDP 6.48649
269 6BCB GSP 6.48649
270 6BC0 GSP 6.48649
271 1YRB GDP 6.48855
272 3G6K POP 6.49351
273 3G6K FAD 6.49351
274 1KMQ GNP 6.52174
275 1CXZ GSP 6.59341
276 4XOI GTP 6.66667
277 4YBN FAD 6.69643
278 1G8K MGD 6.76692
279 4BQS ADP 6.81818
280 3ZIA ADP 6.84411
281 2EW1 GNP 6.84411
282 1CR1 TTP 6.84411
283 3BFV ADP 6.84411
284 1IHU AF3 6.84411
285 1IHU ADP 6.84411
286 3EC1 GDP 6.84411
287 1H5T DAU 6.84411
288 2CK3 ANP 6.84932
289 2V7Q ADP 6.84932
290 2CK3 ADP 6.84932
291 2V7Q ATP 6.84932
292 4WOP CTP 7.11111
293 1Q19 APC 7.22433
294 3LXR GDP 7.29167
295 1AOE GW3 7.29167
296 1AOE NDP 7.29167
297 1DR1 HBI 7.40741
298 1DR1 NAP 7.40741
299 1TX4 ALF GDP 7.57576
300 5E72 SAM 7.60456
301 5IKI A9H 7.60456
302 3VMF GTP 7.60456
303 5J1J ANP 7.60456
304 3WXM GTP 7.60456
305 4IEE AGS 7.60456
306 2QEN ADP 7.60456
307 1GWN GTP 7.80488
308 1NF3 GNP 7.8125
309 1I4D GDP 7.8125
310 1W7J ADP BEF 7.94702
311 5L3R GCP 7.98479
312 1KO8 6PG 8
313 3SBD GNP 8.02139
314 1MH1 GNP 8.06452
315 1G4U GDP 8.15217
316 1Y63 ADP 8.15217
317 1NY5 ADP 8.36502
318 1E96 GTP 8.37438
319 2FJU GSP 8.42697
320 5UWQ GNP 8.43882
321 1L2T ATP 8.51064
322 1HE1 GDP 8.52273
323 1M7B GTP 8.69565
324 2ZJ5 ADP 8.74525
325 4DID GDP 8.80829
326 3H4S ADP 8.88889
327 1A4R GNH 8.90052
328 1A4R GDP 8.90052
329 2NGR GDP 8.90052
330 1GRN GDP 8.90052
331 2QTV GNP 8.98204
332 3GJ7 GDP 9.04977
333 3GJ3 GDP 9.04977
334 3GJ8 GDP 9.04977
335 3GJ5 GDP 9.04977
336 3GJ0 GDP 9.04977
337 4LPS GDP 9.09091
338 4XSH GSP 9.13242
339 1KSH GDP 9.21053
340 3T5G GDP 9.21053
341 5BXQ GDP 9.25926
342 4YC7 GNP 9.39227
343 1OIX GDP 9.42408
344 2WMO GTP 9.5057
345 5B0I BOG 9.88593
346 2VB6 ADP BEF 10.0671
347 2D7C GTP 10.1796
348 5YU3 NAD 10.2662
349 5YU3 PRO 10.2662
350 3REF GDP 10.3093
351 4C4P GNP 10.4046
352 5UPK GNP 10.4167
353 3UIE ANP 10.5
354 1DNP MHF 10.6464
355 3Q85 GNP 10.6509
356 2KIN ADP 11
357 2HV8 GTP 11.0465
358 3IX9 NDP 11.0526
359 5TUZ 7L6 11.1111
360 5TUZ SAM 11.1111
361 3N5C GDP 11.1111
362 4QOS ADP 11.4068
363 1BZY IMU 11.5207
364 2VUT NAD 11.6279
365 2BVN GNP 11.7871
366 5JBQ GDP 11.7871
367 1D8T GDP 11.7871
368 4P3Y GDP 11.7871
369 3U6K GDP 11.7871
370 3U6B GDP 11.7871
371 4PC3 GDP 11.7871
372 5JCZ GDP 12.1673
373 4OI4 ATP 12.1673
374 1D2N ANP 12.1673
375 1G16 GDP 12.3529
376 3WYA GDP 12.5475
377 1Z0A GDP 12.6437
378 1PUJ GNP 12.9278
379 1MJH ATP 12.963
380 4KAX GTP 13.0178
381 4U00 ADP 13.1148
382 4CVN ADP 13.1387
383 3SFV GDP 13.2597
384 3CH5 GDP 13.4615
385 1Z0J GTP 13.5593
386 4ITR GDP 13.6882
387 4PFT MAB 13.6882
388 4R2M ANP 13.9241
389 1RE0 GDP 14.0244
390 5BN3 ADP 14.0684
391 1FQJ GDP 14.2857
392 4IS0 1R4 14.9378
393 5OYH T99 15.0259
394 5ZCO PGV 15.2941
395 5Z84 PGV 15.2941
396 2DYR PGV 15.2941
397 2DYS PGV 15.2941
398 3TKL GTP 15.3061
399 5SZH GNP 15.7635
400 3H4L ANP 15.9696
401 1T9D 1MM 16.3498
402 1T9D PYD 16.3498
403 1T9D FAD 16.3498
404 1T9D P25 16.3498
405 5WKC AUJ 16.3498
406 5WKC TP9 16.3498
407 1UPT GTP 16.6667
408 2AWN ADP 16.73
409 5O74 GDP 17.7778
410 3GJ4 GDP 18.1818
411 3NKV GNP 18.2857
412 4QDI ATP 18.6312
413 1R4A GNP 19.6078
414 1JI0 ATP 20.4167
415 1TQ4 GDP 20.5323
416 1KK8 BEF ADP 21.5827
Pocket No.: 8; Query (leader) PDB : 4DDY; Ligand: DN6; Similar sites found with APoc: 280
This union binding pocket(no: 8) in the query (biounit: 4ddy.bio2) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 2HMT NAI None
2 5OCG 9R5 None
3 2V1O COA None
4 6E2B PT7 None
5 2P3T 993 0.858369
6 5GQI ATP 1.21457
7 1C0I FAD 1.52091
8 1C0I BE2 1.52091
9 1DL5 SAH 1.52091
10 4ASJ N6A 1.52091
11 3EVG SAH 1.52091
12 2PX8 SAH 1.52091
13 3RG9 NDP 1.66667
14 3RG9 WRA 1.66667
15 5XK9 GST 1.72414
16 2BHW LUX 1.72414
17 5XK9 DMA 1.72414
18 4L3L 5FI 1.90114
19 1ZY5 ANP 1.90114
20 6GAS FAD 1.90114
21 3ZNN FAD 1.90114
22 3ZNN 4WL 1.90114
23 3WGT FAD 1.90114
24 3WGT QSC 1.90114
25 2PO3 T4K 1.90114
26 4KCT PYR 1.90114
27 5D63 FUC GLA GLA 1.90114
28 2V2V V12 1.90114
29 3AXX CBI 1.90114
30 2A8Y MTA 1.90114
31 2GQS C2R 2.1097
32 4R38 RBF 2.14286
33 3GD8 BOG 2.24215
34 3GD8 GOL 2.24215
35 3V8S 0HD 2.28137
36 2RCU BUJ 2.28137
37 1AFS NAP 2.28137
38 1OJ7 NZQ 2.28137
39 3CAQ NDP 2.28137
40 3CTY FAD 2.28137
41 4N70 2HX 2.28137
42 5EYG NAP 2.28137
43 2WSI FAD 2.28758
44 5VYR B62 2.29885
45 5VYR GMP 2.29885
46 1H7F C5P 2.44898
47 1H9G COA MYR 2.46914
48 2BL9 CP6 2.52101
49 3C3Y SAH 2.53165
50 4L9I 8PR 2.6616
51 3NYC IAR 2.6616
52 3NYC FAD 2.6616
53 4DQ2 BTX 2.6616
54 3LZW NAP 2.6616
55 3LZW FAD 2.6616
56 3TEG DAH 2.6616
57 1RX0 FAD 2.6616
58 1VPE ANP 2.6616
59 1M5B BN1 2.6616
60 1VBJ NAP 2.6616
61 3KRB NAP 2.6616
62 3LKZ SFG 2.6616
63 4XUC 43G 2.75229
64 4XUC SAM 2.75229
65 3FIU POP 2.81124
66 4HIA FMN 2.84091
67 1FRB ZST 2.85714
68 1FNZ A2G 2.95359
69 4DP3 MMV 3.04183
70 4DP3 NDP 3.04183
71 6AMI TRP 3.04183
72 6C0T EE4 3.04183
73 3NC9 TR3 3.04183
74 6AM8 TRP 3.04183
75 5ULP KB1 3.04183
76 3ZRM ZRM 3.04183
77 1HXD BTN 3.04183
78 2XBK XBK 3.04183
79 5O9X G16 3.04183
80 1ZUA TOL 3.04183
81 1ZUA NAP 3.04183
82 5CUQ NSC 3.04183
83 3IES M24 3.04183
84 2VAR ANP 3.04183
85 6GAR FAD 3.04183
86 3TAY MN0 3.06748
87 3LXN MI1 3.14465
88 5CFQ 1SY 3.20856
89 5WB6 9ZM 3.27869
90 4JZ8 CIT 3.42205
91 6C8R SAH 3.42205
92 2A2C NG1 3.42205
93 2A2C ADP 3.42205
94 3FC4 EDO 3.42205
95 1LVW TYD 3.42205
96 5X68 FAD 3.42205
97 4F06 PHB 3.42205
98 5KDO GDP 3.42205
99 4FFG 0U8 3.42205
100 1DLJ NAI 3.42205
101 1G2O IMH 3.42205
102 1DLJ UGA 3.42205
103 4POO SAM 3.5
104 4LTN FMN 3.5533
105 4LTN NAI 3.5533
106 1D1G NDP 3.57143
107 2BW7 APC 3.65297
108 2BW7 ECS 3.65297
109 3NTY NAP 3.80228
110 3NTY 5P3 3.80228
111 4L1F FAD 3.80228
112 4GCZ FMN 3.80228
113 1ZCB GDP 3.80228
114 3NRR D16 3.80228
115 2WBP SIN 3.80228
116 2WBP ZZU 3.80228
117 3KJS DQ1 3.80228
118 3KJS NAP 3.80228
119 6G28 AR6 3.80228
120 2I3G NAP 3.80228
121 4R4U COA 3.80228
122 4NES UDP 3.80228
123 1LQA NDP 3.80228
124 4GCZ ADP 3.80228
125 4PL9 ADP 3.82514
126 5A89 FMN 3.84615
127 5A89 ADP 3.84615
128 1Y8O ADP 3.90625
129 2GMP NAG MAN 3.96825
130 1IIU RTL 4.02299
131 3D36 ADP 4.09836
132 5TUF TDC 4.18251
133 3DLG GWE 4.18251
134 2JLD AG1 4.18251
135 4OTH DRN 4.18251
136 1IWE IMP 4.18251
137 3NGL NAP 4.18251
138 2Q3R FMN 4.18251
139 4XF6 ADP 4.18251
140 4XF6 LIP 4.18251
141 4XF6 INS 4.18251
142 5UBG PRT 4.42478
143 3ML1 MGD 4.44444
144 3AB4 LYS 4.49438
145 4H8N NDP 4.56274
146 5KVA SAM 4.56274
147 5L3S G 4.56274
148 3QVV A3P 4.56274
149 3QVV 3QV 4.56274
150 1W5T ANP 4.56274
151 5WS9 AMP 4.56274
152 4NV7 COA 4.56274
153 1NFU RRP 4.61538
154 1VLJ NAP 4.6683
155 1U1F 183 4.6875
156 5L2Z 70C 4.72441
157 3F6R FMN 4.72973
158 5TIV A3P 4.74308
159 4QVX 3CQ 4.79042
160 2XWL CTP 4.93274
161 3QXG TLA 4.93827
162 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 4.94297
163 2JDR L20 4.94297
164 1PL6 572 4.94297
165 5T0A GLC GLC GLC GLC 4.94297
166 3WG6 NDP 4.94297
167 4M4K GDU 4.94297
168 4M4K XYP XYP 4.94297
169 3AKK ADP 4.94297
170 4ZLU ADP 4.94297
171 1OTH PAO 4.94297
172 1XHL NDP 4.94297
173 3QKD HI0 4.97238
174 4N82 FMN 5.05618
175 3EFS BTN 5.15021
176 5G5G MCN 5.24017
177 4GAH 0ET 5.26316
178 1ZQ5 E04 5.32319
179 1ZQ5 NAP 5.32319
180 4EWH T77 5.32319
181 1LSH PLD 5.32319
182 3CX8 GSP 5.41872
183 3CYI ATP 5.45455
184 3OU2 SAH 5.50459
185 3TCT 3MI 5.51181
186 3S1S SAH 5.70342
187 2NU8 COA 5.70342
188 5C4L SIS 5.70342
189 1C1D PHE 5.70342
190 4D9C PMP 5.70342
191 3PNQ 2HA 5.70342
192 4MO4 ACP 5.70342
193 2HW1 ANP 5.70342
194 1PK8 ATP 5.70342
195 3DJF BC3 5.70342
196 2BOS GLA GAL GLC 5.88235
197 2BOS GLA GAL GLC NBU 5.88235
198 3ACC 5GP 6.07735
199 5UR1 YY9 6.08365
200 2ZKJ ADP 6.08365
201 2WA2 SAM 6.08365
202 5DJU FMN 6.2069
203 1N62 MCN 6.46388
204 1YKJ FAD 6.46388
205 4XFR CIT 6.46388
206 5JJR SAH 6.46388
207 6MVU K4V 6.46388
208 2A9W GA9 6.46388
209 5ZFJ 9BF 6.60793
210 1UJP CIT 6.64207
211 4KM2 ATR 6.70391
212 4KM2 TOP 6.70391
213 2AG4 LP3 6.70732
214 2AG4 OLA 6.70732
215 2CVQ NDP 6.72783
216 5TC4 NAD 6.84411
217 3LOO B4P 6.84411
218 2CIG 1DG 6.91824
219 3IS2 FAD 7.14286
220 3U4L ATP 7.14286
221 6H5E ANP 7.22433
222 5IDM ANP 7.26257
223 4QAC KK3 7.37327
224 3D72 FAD 7.38255
225 3DFR NDP 7.40741
226 5E5U MLI 7.53769
227 2CXG GLC G6D ACI GLC 7.60456
228 4IJR NDP 7.60456
229 4UUG PXG 7.60456
230 1QAN SAH 7.78689
231 3T50 FMN 7.8125
232 4GLW NMN 7.98479
233 2PR5 FMN 8.33333
234 4B2Z P5S 8.36502
235 1VBH PEP 8.36502
236 1TT8 PHB 8.53659
237 5XFV FMN 9.12547
238 1NFS DED 9.28962
239 4BTI 7R9 9.375
240 2DXU BT5 9.78723
241 1WPY BTN 9.78723
242 1B7Y FYA 9.88593
243 5UXM PEP 9.88593
244 3O3R NAP 9.88593
245 1C4Q GLA GAL BGC 10.1449
246 1WY7 SAH 10.1449
247 4K5S FAD 10.2662
248 3H7R NAP 10.2662
249 4EES FMN 10.4348
250 5UXF 2BA 10.6464
251 5TWB FAD 10.6464
252 2ABS ACP 10.6464
253 2D1S SLU 10.6464
254 5I34 GDP 11.0266
255 4LAE 1VM 11.3772
256 4LAE NAP 11.3772
257 1T3Q MCN 11.4068
258 3PFD FDA 11.4068
259 1NMU MTT 11.5385
260 5FJJ MAN 11.7871
261 1YBU APC 11.9565
262 5EJL C2E 12.0968
263 2ART LPA AMP 12.9771
264 4M7V RAR 13.1429
265 4M7V NAP 13.1429
266 1SKQ GDP 13.6882
267 5XDT MB3 14.4487
268 2UUU FAD 14.8289
269 4ZVF GAV 16.8605
270 1G7C 5GP 17.0213
271 3CV7 C2U 18.6312
272 3CV7 NAP 18.6312
273 2WJH FLC 19.8795
274 2WJH GDP 19.8795
275 2GU8 796 20
276 1UPF URF 22.3214
277 2F5Z FAD 28.125
278 1GP2 GDP 28.169
279 6CRK GDP 28.169
280 5UKL SIX 32.2581
Pocket No.: 9; Query (leader) PDB : 4DDY; Ligand: DN6; Similar sites found with APoc: 6
This union binding pocket(no: 9) in the query (biounit: 4ddy.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 3R6K FUC GAL GLA 1.14068
2 6CGD AKN 3.04183
3 1QG6 TCL 4.21456
4 1RHC F42 ACN 4.56274
5 4RLQ 3SK 6.08365
6 1QM5 GLC GLC GLC PO4 SGC GLC 9.12547
Pocket No.: 10; Query (leader) PDB : 4DDY; Ligand: DN6; Similar sites found with APoc: 5
This union binding pocket(no: 10) in the query (biounit: 4ddy.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 5VAD 91Y 3.04183
2 3Q87 SAM 4.11765
3 2IO8 ADP 4.56274
4 4BJ8 BTN 4.7619
5 6B2M COA 8.36502
Pocket No.: 11; Query (leader) PDB : 4DDY; Ligand: DN6; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 4ddy.bio1) has 2 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 4DDY; Ligand: DN6; Similar sites found with APoc: 118
This union binding pocket(no: 12) in the query (biounit: 4ddy.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 2EVL GAL SPH EIC None
2 4MN3 ACE PHE ALA TYR M3L SER NH2 None
3 1JR8 FAD None
4 3GWN FAD None
5 2TPS TPS 1.32159
6 3QMN COA 1.55039
7 2XHK AKG 1.8018
8 2Z7R STU 1.90114
9 1N83 CLR 1.90114
10 3N9R TD3 1.90114
11 2XKO AKG 2.24719
12 4I9A NCN 2.28137
13 3PP0 03Q 2.28137
14 1RP7 TZD 2.28137
15 6A3J NAI 2.28137
16 4B7X NAP 2.28137
17 3ICC NAP 2.35294
18 5IXG OTP 2.36686
19 2AKO ADP 2.39044
20 3SAO DBH 2.5
21 3QWB NDP 2.6616
22 4KWI 1TJ 2.6616
23 3QCP FAD 2.6616
24 4JBI NDP 2.6616
25 1XPM CAA 2.6616
26 5LIA 6XN 3.04183
27 4O08 PO6 3.04183
28 2JG1 ANP 3.04183
29 6FNU FAD 3.04183
30 2AF6 FAD 3.10078
31 2GQ2 NAP 3.10078
32 5D9G GLU ASN LEU TYR PHE GLN 3.25203
33 3DCT 064 3.40426
34 2QA1 FAD 3.42205
35 2DKH FAD 3.42205
36 3EE4 MYR 3.42205
37 4ZBR NPS 3.42205
38 3T58 FAD 3.42205
39 5N6C TLA 3.42205
40 3RUU 37G 3.49345
41 1JBW ACQ 3.80228
42 1K0E TRP 3.80228
43 6F6E PLM 3.80228
44 6B5K TYD 3.80228
45 4XTX 590 3.80228
46 4E5N NAD 3.80228
47 3SFI 3SF 3.81356
48 3LA3 2FT 4.11523
49 2PID YSA 4.18251
50 2BCG GER 4.36893
51 3GN8 DEX 4.41767
52 3GYT DL4 4.5082
53 5H2U 1N1 4.56274
54 5DWQ SFG 4.56274
55 4IXW IXW 4.72441
56 1EBF NAD 4.7486
57 1T0S BML 4.94297
58 1UDY FAD 4.94297
59 4LH7 NMN 4.94297
60 3HAD NAD 4.94297
61 3UR0 SVR 4.94297
62 1IA9 ANP 4.94297
63 1UDY CS8 4.94297
64 5Y5Q DUT 5.17241
65 4WEY EG6 5.29101
66 4ITH RCM 5.32319
67 4X7R UDP 5.32319
68 4X7R 3YW 5.32319
69 4RLT FSE 5.44218
70 2AX9 BHM 5.46875
71 3IA4 MTX 5.55556
72 3ZLR X0B 5.6962
73 5J5Z FAD 5.70342
74 1NHX PEP 5.70342
75 1NHX FTB 5.70342
76 3MBG FAD 5.7554
77 2GJ5 VD3 6.17284
78 3FAL LO2 6.19835
79 3O55 FAD 6.4
80 2HJ3 FAD 6.4
81 5EJ2 NAD 6.46388
82 2YG3 FAD 6.84411
83 2QV6 GTP 6.84411
84 5DYO FLU 7.07547
85 4POW OP1 7.22433
86 3ZZQ TRP 7.69231
87 6G5J EM8 7.87879
88 1NTV ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 7.89474
89 5G5W R8C 7.98479
90 3JYN NDP 7.98479
91 3RMK BML 7.98479
92 1SR7 MOF 8.10811
93 1QAW TRP 8.10811
94 4LSJ LSJ 8.13953
95 1KQ4 FAD 8.18966
96 3BQD DAY 8.23529
97 4P6X HCY 8.23529
98 3HRD FAD 8.36502
99 3F3E LEU 9.12547
100 5X1M THG 9.12547
101 5X1M DHB 9.12547
102 4KBA 1QM 9.12547
103 3ZZS TRP 9.23077
104 6D6L FY4 9.41177
105 2ZWI C5P 9.5057
106 5TV6 PML 9.58333
107 4HBM 0Y7 10
108 5LU5 M7P 10.1523
109 3N7H DE3 10.4
110 5OWC AYZ 10.6557
111 4WZ8 3W7 11.4068
112 4B3J COA 11.4068
113 3F8K COA 11.875
114 4IX4 ADP 13.308
115 5WKC FAD 16.3498
116 5H41 IFM 18.2509
117 5DN9 NAD 19.7719
118 1OQC FAD 20.8
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