Receptor
PDB id Resolution Class Description Source Keywords
3CW9 2 Å EC: 6.2.1.33 4-CHLOROBENZOYL-COA LIGASE/SYNTHETASE IN THE THIOESTER-FORMI CONFORMATION, BOUND TO 4-CHLOROPHENACYL-COA ALCALIGENES SP. ADENYLATE-FORMING ENZYMES ACYL-COA LIGASE DOMAIN ALTERNATILIGASE
Ref.: STRUCTURAL CHARACTERIZATION OF A 140 DEGREES DOMAIN IN THE TWO-STEP REACTION CATALYZED BY 4-CHLOROBENZO LIGASE. BIOCHEMISTRY V. 47 8016 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
01A A:990;
B:991;
Valid;
Valid;
none;
none;
submit data
920.112 C29 H41 Cl N7 O17 P3 S CC(C)...
AMP A:997;
B:999;
Valid;
Valid;
none;
none;
submit data
347.221 C10 H14 N5 O7 P c1nc(...
EDO A:1003;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
MG A:1001;
B:1002;
Invalid;
Invalid;
none;
none;
submit data
24.305 Mg [Mg+2...
NO3 A:1303;
B:1301;
B:1302;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
62.005 N O3 [N+](...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3CW9 2 Å EC: 6.2.1.33 4-CHLOROBENZOYL-COA LIGASE/SYNTHETASE IN THE THIOESTER-FORMI CONFORMATION, BOUND TO 4-CHLOROPHENACYL-COA ALCALIGENES SP. ADENYLATE-FORMING ENZYMES ACYL-COA LIGASE DOMAIN ALTERNATILIGASE
Ref.: STRUCTURAL CHARACTERIZATION OF A 140 DEGREES DOMAIN IN THE TWO-STEP REACTION CATALYZED BY 4-CHLOROBENZO LIGASE. BIOCHEMISTRY V. 47 8016 2008
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3CW9 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
2 1T5D - 174 C7 H5 Cl O2 c1cc(ccc1C....
3 2QVZ - 3BZ C7 H5 Cl O2 c1cc(cc(c1....
4 3CW8 - 00A C17 H17 Cl N5 O8 P c1cc(ccc1C....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3CW9 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
2 1T5D - 174 C7 H5 Cl O2 c1cc(ccc1C....
3 2QVZ - 3BZ C7 H5 Cl O2 c1cc(cc(c1....
4 3CW8 - 00A C17 H17 Cl N5 O8 P c1cc(ccc1C....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3CW9 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
2 1T5D - 174 C7 H5 Cl O2 c1cc(ccc1C....
3 2QVZ - 3BZ C7 H5 Cl O2 c1cc(cc(c1....
4 3CW8 - 00A C17 H17 Cl N5 O8 P c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 01A; Similar ligands found: 119
No: Ligand ECFP6 Tc MDL keys Tc
1 01A 1 1
2 4CO 0.917293 0.945652
3 0FQ 0.888889 0.956044
4 SOP 0.862595 0.934783
5 CMC 0.842105 0.934783
6 COF 0.811594 0.956522
7 HFQ 0.811189 0.935484
8 COS 0.796992 0.913979
9 CAO 0.796992 0.904255
10 A1S 0.789855 0.934783
11 FYN 0.786765 0.934066
12 ACO 0.785185 0.904255
13 4CA 0.780142 0.945652
14 2CP 0.778571 0.924731
15 3KK 0.773723 0.913979
16 3CP 0.77305 0.934783
17 COK 0.768116 0.913979
18 OXK 0.768116 0.913979
19 BCA 0.767606 0.924731
20 NHW 0.767123 0.914894
21 UOQ 0.767123 0.914894
22 NHM 0.767123 0.914894
23 CO6 0.76259 0.913979
24 1VU 0.76259 0.904255
25 0T1 0.761194 0.913043
26 COA 0.761194 0.934066
27 DCA 0.759399 0.892473
28 30N 0.757353 0.858586
29 2MC 0.757143 0.876289
30 TGC 0.756944 0.924731
31 SCA 0.753521 0.913979
32 MC4 0.753521 0.867347
33 BCO 0.751773 0.913979
34 MLC 0.751773 0.913979
35 IVC 0.751773 0.923913
36 3HC 0.751773 0.923913
37 1HE 0.751773 0.914894
38 CIC 0.751724 0.934783
39 BYC 0.748252 0.934783
40 IRC 0.748252 0.923913
41 CAA 0.746479 0.923913
42 COO 0.746479 0.913979
43 MCA 0.746479 0.904255
44 FAM 0.746377 0.934783
45 ETB 0.746269 0.861702
46 AMX 0.744526 0.923077
47 NHQ 0.741722 0.945055
48 0ET 0.741497 0.914894
49 SCO 0.73913 0.913043
50 CMX 0.73913 0.913043
51 01K 0.738562 0.934783
52 CS8 0.736486 0.905263
53 HGG 0.736111 0.913979
54 COW 0.736111 0.924731
55 1GZ 0.736111 0.904255
56 2KQ 0.736111 0.894737
57 FCX 0.733813 0.924731
58 FAQ 0.731034 0.934783
59 MCD 0.730496 0.893617
60 HAX 0.728571 0.893617
61 2NE 0.727891 0.914894
62 GRA 0.726027 0.913979
63 HXC 0.726027 0.894737
64 COT 0.722581 0.956044
65 SCD 0.72028 0.913043
66 CA6 0.71831 0.851485
67 1CZ 0.716216 0.904255
68 CO8 0.716216 0.894737
69 WCA 0.713333 0.914894
70 1CV 0.713333 0.913979
71 NMX 0.713287 0.848485
72 DCC 0.711409 0.894737
73 MFK 0.711409 0.894737
74 UCC 0.711409 0.894737
75 5F9 0.711409 0.894737
76 MYA 0.711409 0.894737
77 ST9 0.711409 0.894737
78 CAJ 0.708333 0.893617
79 CA5 0.701863 0.978261
80 DAK 0.699346 0.925532
81 YE1 0.69863 0.923913
82 4KX 0.697368 0.905263
83 HDC 0.697368 0.894737
84 MRS 0.69281 0.894737
85 MRR 0.69281 0.894737
86 CA8 0.689189 0.851485
87 YNC 0.688312 0.904255
88 8Z2 0.683871 0.885417
89 S0N 0.682119 0.913979
90 CA3 0.68125 0.956044
91 93M 0.676647 0.945652
92 1HA 0.666667 0.914894
93 93P 0.666667 0.945652
94 CCQ 0.660131 0.895833
95 UCA 0.627219 0.914894
96 CO7 0.620915 0.913979
97 COD 0.619718 0.923077
98 OXT 0.6 0.877551
99 4BN 0.584699 0.877551
100 5TW 0.584699 0.877551
101 BSJ 0.58011 0.925532
102 JBT 0.569149 0.86
103 HMG 0.548781 0.882979
104 COA PLM 0.542169 0.864583
105 PLM COA 0.542169 0.864583
106 COA MYR 0.542169 0.864583
107 PAP 0.51145 0.758242
108 ACE SER ASP ALY THR NH2 COA 0.505155 0.893617
109 RFC 0.468927 0.914894
110 SFC 0.468927 0.914894
111 191 0.467456 0.815534
112 PPS 0.467153 0.707071
113 A3P 0.465649 0.747253
114 0WD 0.455696 0.757895
115 00A 0.424658 0.804348
116 PTJ 0.416107 0.815217
117 PUA 0.415663 0.787234
118 3AM 0.409091 0.736264
119 A22 0.40411 0.78022
Ligand no: 2; Ligand: AMP; Similar ligands found: 382
No: Ligand ECFP6 Tc MDL keys Tc
1 AMP 1 1
2 A 1 1
3 A2D 0.833333 0.943662
4 ABM 0.833333 0.943662
5 ADP 0.823529 0.971429
6 AMP MG 0.818182 0.916667
7 A12 0.808824 0.931507
8 AP2 0.808824 0.931507
9 BA3 0.808824 0.943662
10 SRA 0.80303 0.944444
11 AP5 0.797101 0.943662
12 B4P 0.797101 0.943662
13 ATP 0.788732 0.971429
14 AN2 0.785714 0.957747
15 APC 0.777778 0.931507
16 AQP 0.777778 0.971429
17 5FA 0.777778 0.971429
18 ADX 0.774648 0.848101
19 CA0 0.774648 0.917808
20 M33 0.774648 0.930556
21 AU1 0.774648 0.944444
22 ACP 0.763889 0.944444
23 50T 0.763889 0.957747
24 25A 0.75641 0.971429
25 AR6 0.753425 0.943662
26 APR 0.753425 0.943662
27 PRX 0.753425 0.917808
28 ADP MG 0.75 0.90411
29 TAT 0.746667 0.931507
30 ACQ 0.746667 0.944444
31 RBY 0.743243 0.905405
32 SAP 0.743243 0.918919
33 AGS 0.743243 0.918919
34 ADV 0.743243 0.905405
35 AD9 0.743243 0.944444
36 BEF ADP 0.739726 0.88
37 ADP BEF 0.739726 0.88
38 ANP 0.723684 0.944444
39 ADP PO3 0.72 0.942857
40 5AL 0.714286 0.930556
41 SON 0.712329 0.931507
42 ATP MG 0.710526 0.90411
43 ADN 0.709677 0.842857
44 XYA 0.709677 0.842857
45 RAB 0.709677 0.842857
46 ATF 0.705128 0.931507
47 GAP 0.701299 0.891892
48 A22 0.7 0.957747
49 SRP 0.696203 0.905405
50 7D5 0.691176 0.902778
51 A3P 0.684932 0.971014
52 A2P 0.684932 0.956522
53 ALF ADP 0.683544 0.868421
54 ADP ALF 0.683544 0.868421
55 ADQ 0.682927 0.917808
56 MAP 0.679012 0.918919
57 ANP MG 0.675 0.893333
58 ADP VO4 0.675 0.930556
59 VO4 ADP 0.675 0.930556
60 5SV 0.670732 0.87013
61 OOB 0.670732 0.930556
62 8QN 0.670732 0.930556
63 PTJ 0.670588 0.894737
64 AOC 0.666667 0.84507
65 4AD 0.662651 0.893333
66 A1R 0.662651 0.881579
67 AMO 0.662651 0.905405
68 PAJ 0.662651 0.858974
69 5N5 0.661538 0.816901
70 DAL AMP 0.658537 0.90411
71 IMO 0.657534 0.928571
72 DLL 0.654762 0.930556
73 AHX 0.654762 0.87013
74 00A 0.654762 0.881579
75 5AS 0.653333 0.776471
76 5CD 0.651515 0.828571
77 A4D 0.651515 0.816901
78 3UK 0.647059 0.917808
79 ADP BMA 0.647059 0.891892
80 OAD 0.647059 0.917808
81 25L 0.643678 0.957747
82 PR8 0.639535 0.848101
83 WAQ 0.639535 0.881579
84 LAD 0.639535 0.858974
85 DTA 0.637681 0.808219
86 V3L 0.6375 0.971429
87 3DH 0.633803 0.794521
88 BIS 0.632184 0.906667
89 TXA 0.632184 0.905405
90 FYA 0.632184 0.930556
91 ME8 0.632184 0.8375
92 1ZZ 0.632184 0.8375
93 3OD 0.632184 0.917808
94 NB8 0.632184 0.87013
95 MTA 0.628571 0.794521
96 3AM 0.625 0.956522
97 EP4 0.623188 0.773333
98 A A 0.62069 0.971429
99 9SN 0.617977 0.87013
100 M2T 0.614286 0.753247
101 JB6 0.613636 0.881579
102 YAP 0.611111 0.893333
103 FA5 0.611111 0.905405
104 MYR AMP 0.606742 0.814815
105 G5A 0.604938 0.776471
106 XAH 0.604396 0.8375
107 4UV 0.597826 0.893333
108 71V 0.597403 0.906667
109 ATP A A A 0.593407 0.929577
110 PAP 0.592593 0.957143
111 G3A 0.591398 0.894737
112 2AM 0.589041 0.942857
113 5X8 0.5875 0.783784
114 TYR AMP 0.586957 0.88
115 6RE 0.586667 0.779221
116 6C6 0.585366 0.905405
117 4UU 0.585106 0.893333
118 G5P 0.585106 0.894737
119 AFH 0.585106 0.858974
120 7D3 0.584416 0.878378
121 A5A 0.583333 0.804878
122 TSB 0.581395 0.795181
123 AMP DBH 0.580645 0.891892
124 2A5 0.580247 0.891892
125 DSH 0.578947 0.74359
126 TAD 0.578947 0.858974
127 GTA 0.578947 0.860759
128 6IA 0.578313 0.858974
129 SSA 0.576471 0.776471
130 C2R 0.575342 0.876712
131 AMZ 0.575342 0.888889
132 7D4 0.575 0.878378
133 PGS 0.575 0.857143
134 ZAS 0.573333 0.786667
135 ATR 0.573171 0.942857
136 LAQ 0.572917 0.8375
137 PPS 0.571429 0.848101
138 AAM 0.571429 1
139 AIR 0.571429 0.927536
140 J7C 0.571429 0.789474
141 A3N 0.571429 0.783784
142 54H 0.569767 0.785714
143 VMS 0.569767 0.785714
144 52H 0.569767 0.776471
145 7MD 0.568421 0.8375
146 AR6 AR6 0.568421 0.916667
147 48N 0.56701 0.87013
148 YLP 0.56701 0.817073
149 OVE 0.565789 0.90411
150 UPA 0.565657 0.881579
151 2SA 0.564706 0.905405
152 S4M 0.564103 0.682353
153 53H 0.563218 0.776471
154 5CA 0.563218 0.776471
155 4UW 0.561224 0.858974
156 NAI 0.561224 0.881579
157 TXD 0.561224 0.881579
158 6V0 0.561224 0.87013
159 UP5 0.561224 0.893333
160 DND 0.561224 0.905405
161 NXX 0.561224 0.905405
162 NAX 0.561224 0.848101
163 NIA 0.56 0.820513
164 D5M 0.558442 0.902778
165 DA 0.558442 0.902778
166 MAO 0.556962 0.777778
167 AHZ 0.556701 0.814815
168 ARG AMP 0.556701 0.82716
169 ITT 0.555556 0.915493
170 TXE 0.555556 0.881579
171 TYM 0.555556 0.905405
172 OMR 0.555556 0.82716
173 5AD 0.552239 0.768116
174 A2R 0.551724 0.957747
175 LPA AMP 0.55102 0.814815
176 DSZ 0.550562 0.776471
177 LSS 0.550562 0.758621
178 NSS 0.550562 0.776471
179 YLB 0.55 0.817073
180 YLC 0.55 0.8375
181 4TC 0.55 0.87013
182 AP0 0.55 0.87013
183 P5A 0.549451 0.741573
184 139 0.54902 0.848101
185 A4P 0.544554 0.819277
186 NVA LMS 0.544444 0.758621
187 GJV 0.544304 0.769231
188 7D7 0.544118 0.763889
189 A7D 0.54321 0.797297
190 ALF ADP 3PG 0.54 0.835443
191 LA8 ALF 3PG 0.54 0.835443
192 AF3 ADP 3PG 0.54 0.835443
193 6K6 0.539326 0.957143
194 IOT 0.539216 0.829268
195 LEU LMS 0.538462 0.758621
196 A3G 0.538462 0.797297
197 A5D 0.535714 0.808219
198 7MC 0.534653 0.817073
199 T5A 0.533981 0.817073
200 YLA 0.533981 0.817073
201 ADJ 0.533981 0.82716
202 KAA 0.532609 0.75
203 GSU 0.532609 0.776471
204 7RA 0.531646 0.985507
205 SFG 0.53012 0.77027
206 SAH 0.529412 0.763158
207 AYB 0.528846 0.807229
208 CNA 0.528846 0.905405
209 N6P 0.527473 0.942029
210 8BR 0.525 0.931507
211 Y3J 0.521127 0.746479
212 YSA 0.520833 0.776471
213 7RP 0.518987 0.955882
214 G A A A 0.518868 0.87013
215 COD 0.518868 0.788235
216 BTX 0.518868 0.839506
217 NAD 0.518868 0.930556
218 MHZ 0.518072 0.714286
219 SA8 0.517647 0.725
220 6AD 0.517241 0.883117
221 DZD 0.514019 0.858974
222 BT5 0.514019 0.829268
223 RMB 0.5125 0.898551
224 SAI 0.511628 0.753247
225 AV2 0.511364 0.890411
226 NAD IBO 0.509434 0.868421
227 A3D 0.509259 0.917808
228 A3S 0.506024 0.808219
229 SAM 0.505747 0.707317
230 3AT 0.505747 0.943662
231 SMM 0.505618 0.702381
232 NA7 0.505376 0.931507
233 4TA 0.504673 0.804878
234 5GP 0.5 0.905405
235 EEM 0.5 0.707317
236 NEC 0.5 0.743243
237 AAT 0.5 0.725
238 G 0.5 0.905405
239 YLY 0.495495 0.807229
240 M24 0.495495 0.848101
241 7C5 0.494949 0.815789
242 DAT 0.494118 0.878378
243 A3T 0.494118 0.819444
244 FAI 0.493827 0.888889
245 P2P 0.493827 0.928571
246 1RB 0.493671 0.911765
247 NAE 0.491071 0.893333
248 NAJ PZO 0.490909 0.846154
249 TM1 0.489583 0.771084
250 A6D 0.489362 0.740741
251 PO4 PO4 A A A A PO4 0.489362 0.901408
252 A A A 0.489362 0.90411
253 S7M 0.488889 0.707317
254 DTP 0.488636 0.878378
255 101 0.4875 0.902778
256 RBZ 0.4875 0.873239
257 EAD 0.486957 0.848101
258 NAQ 0.486726 0.87013
259 U A G G 0.486239 0.881579
260 4YB 0.485149 0.758621
261 NDE 0.483051 0.931507
262 N0B 0.482456 0.817073
263 ZID 0.482456 0.917808
264 WSA 0.480769 0.785714
265 RGT 0.479592 0.931507
266 ARU 0.478723 0.835443
267 GGZ 0.478261 0.8
268 JLN 0.47561 0.863014
269 ANZ 0.475248 0.820513
270 ACK 0.475 0.885714
271 QQY 0.475 0.837838
272 NAJ PYZ 0.473684 0.848101
273 S8M 0.473118 0.779221
274 GEK 0.473118 0.734177
275 AVV 0.473118 0.87013
276 3AD 0.472973 0.828571
277 A U 0.471698 0.868421
278 P1H 0.470588 0.82716
279 AMP NAD 0.469565 0.88
280 0UM 0.468085 0.716049
281 RVP 0.467532 0.847222
282 649 0.466667 0.741573
283 Z5A 0.465517 0.776471
284 PMO 0.464286 0.873239
285 SXZ 0.463918 0.707317
286 62X 0.463158 0.682353
287 QQX 0.4625 0.826667
288 2VA 0.45977 0.797297
289 IMP 0.458824 0.90411
290 K15 0.458333 0.698795
291 CC5 0.458333 0.84058
292 AS 0.457831 0.855263
293 DDS 0.455556 0.851351
294 V1N 0.455446 0.943662
295 NJP 0.454545 0.918919
296 93A 0.453488 0.804878
297 G7M 0.453488 0.87013
298 7DD 0.453488 0.957143
299 3D1 0.453333 0.77027
300 3L1 0.453333 0.77027
301 NDC 0.45082 0.87013
302 FB0 0.45082 0.781609
303 0WD 0.45045 0.894737
304 26A 0.447368 0.76
305 2FA 0.447368 0.810811
306 CMP 0.447059 0.927536
307 2BA 0.447059 0.914286
308 D3Y 0.446809 0.786667
309 SO8 0.444444 0.786667
310 APU 0.444444 0.893333
311 VRT 0.444444 0.766234
312 KB1 0.444444 0.716049
313 FDA 0.443548 0.809524
314 PUA 0.443478 0.858974
315 ODP 0.441441 0.883117
316 6FA 0.44 0.817073
317 RP1 0.439024 0.864865
318 SP1 0.439024 0.864865
319 103 0.439024 0.861111
320 3NZ 0.438776 0.779221
321 7DT 0.438202 0.957143
322 U G A 0.436508 0.8375
323 NDP 0.436364 0.894737
324 NPW 0.436364 0.860759
325 MTP 0.434211 0.727273
326 NVA 2AD 0.433333 0.74026
327 FAD 0.433071 0.82716
328 SFD 0.433071 0.712766
329 FAS 0.433071 0.82716
330 TXP 0.432432 0.894737
331 IRN 0.432432 0.867647
332 NZQ 0.432432 0.883117
333 ZZB 0.432432 0.792683
334 FNK 0.430769 0.781609
335 62F 0.430769 0.8375
336 128 0.429907 0.752941
337 PLP AAD 0.429825 0.758621
338 PAX 0.428571 0.82716
339 6MD 0.428571 0.805556
340 1DA 0.428571 0.842857
341 SLU 0.426087 0.767442
342 XNP 0.424779 0.848101
343 12D 0.424528 0.761905
344 5F1 0.423077 0.72973
345 ETB 0.422414 0.809524
346 DCA 0.422414 0.8
347 WMP 0.421053 0.864865
348 GUO 0.421053 0.864865
349 FAY 0.416667 0.8375
350 38Y 0.415929 0.804878
351 5J9 0.415842 0.728395
352 NAD BBN 0.415385 0.817073
353 0T1 0.415254 0.8
354 COA 0.415254 0.8
355 KH3 0.415094 0.690476
356 FMP 0.413793 0.871429
357 U A C C 0.413793 0.857143
358 N01 0.413793 0.90411
359 RFL 0.413534 0.797619
360 NMN AMP PO4 0.412281 0.868421
361 NAD CJ3 0.409091 0.788235
362 GDP 0.408602 0.893333
363 GP2 0.408602 0.858974
364 NAP 0.408333 0.944444
365 NOC 0.407895 0.760563
366 CNV FAD 0.407407 0.770115
367 2ER 0.405941 0.831169
368 1PR 0.405941 0.820513
369 P5F 0.405797 0.8
370 TAP 0.404959 0.906667
371 CAO 0.404959 0.772727
372 AMX 0.404959 0.809524
373 COS 0.404959 0.781609
374 30N 0.404959 0.731183
375 XMP 0.402299 0.891892
376 G2P 0.402062 0.858974
377 APC G U 0.401709 0.833333
378 U A A U 0.401639 0.906667
379 CMX 0.401639 0.8
380 SCO 0.401639 0.8
381 NA0 0.401639 0.931507
382 F2N 0.4 0.790698
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3CW9; Ligand: 01A; Similar sites found: 23
This union binding pocket(no: 1) in the query (biounit: 3cw9.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5M0T AKG 0.03854 0.40097 2.72109
2 2GUC MAN 0.001445 0.46984 4.91803
3 3KXW 1ZZ 0.001042 0.41818 10.1695
4 5EY9 5SV 0.0006374 0.42232 15.0794
5 2Y4N DLL 0.004247 0.40008 18.7643
6 4OXI GAP 0.0005069 0.40758 28.7698
7 2D1S SLU 0.003171 0.40638 31.746
8 5MST FUM 0.0006057 0.41781 31.9444
9 5MSD BEZ 0.0004461 0.40167 32.3413
10 1PG4 PRX 0.000001882 0.55456 39.2857
11 1PG4 COA 0.000001882 0.55456 39.2857
12 1V25 ANP 0.002326 0.41683 41.6667
13 3IES M24 0.004051 0.40727 41.6667
14 3C5E ATP 0.00001261 0.52874 42.4603
15 3O84 HTJ 0.0002064 0.44079 42.6587
16 4D57 ARG AMP 0.0004919 0.44488 43.8492
17 4RLQ 3SK 0.0001159 0.40668 44.246
18 3NYQ MCA 0.0000000101 0.62492 46.1386
19 3NYQ AMP 0.00000001148 0.62492 46.1386
20 5C5H 4YB 0.00008547 0.4593 46.3576
21 5BSR COA 0.0000001954 0.60827 47.619
22 5BSR AMP 0.003115 0.41947 47.619
23 5X8G S0N 0.000000003064 0.67559 49.2784
Pocket No.: 2; Query (leader) PDB : 3CW9; Ligand: AMP; Similar sites found: 56
This union binding pocket(no: 2) in the query (biounit: 3cw9.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3E1T FAD 0.02613 0.40553 0.992063
2 1RWQ 5AP 0.0125 0.4144 1.5873
3 1R6T TYM 0.02099 0.40369 2.57937
4 5BVE 4VG 0.03694 0.40747 2.77008
5 4EPM AMP 0.0004084 0.42262 3.37302
6 3ABI NAD 0.0108 0.41049 3.56164
7 5KOD AMP 0.00006527 0.47769 3.96825
8 3QOX SAH 0.01023 0.40318 4.92958
9 4BLW SAH 0.01411 0.4012 5.88235
10 2C91 NAP 0.01802 0.40475 6.34921
11 4B2G V1N 0.0002126 0.47674 7.7381
12 5D6J ATP 0.00001408 0.52193 7.93651
13 3GD4 FAD 0.04421 0.40352 8.73016
14 2BP1 NDP 0.01783 0.40497 9.72222
15 3KXW 1ZZ 0.000003361 0.56625 10.1695
16 1GVE NAP 0.02082 0.4007 12.844
17 5HM3 649 0.00001582 0.43128 14.881
18 5EY9 5SV 0.0003334 0.47364 15.0794
19 2Y4O DLL 0.000000004781 0.68725 18.0587
20 2Y4N DLL 0.000002233 0.57848 18.7643
21 2Y4N PAC 0.00001867 0.52155 18.7643
22 4R0M FA5 0.0000002128 0.62079 23.4127
23 4DG8 AMP 0.000005373 0.53037 27.1825
24 4OXI GAP 0.000000004425 0.68244 28.7698
25 3E7W AMP 0.00000003981 0.60962 29.9603
26 2D1S SLU 0.0000000452 0.65854 31.746
27 5MST FUM 0.00000004345 0.647 31.9444
28 5MST AMP 0.00000002078 0.64609 31.9444
29 5MSD AMP 0.000000005937 0.65508 32.3413
30 5MSD BEZ 0.00000001548 0.65508 32.3413
31 4FUT ATP 0.0000001009 0.61915 38.8889
32 4GXQ ATP 0.00000003702 0.58914 38.8889
33 1PG4 PRX 0.000000008502 0.71963 39.2857
34 1PG4 COA 0.000000008502 0.71963 39.2857
35 5OE4 3UK 0.0000003007 0.60113 40.2948
36 1V25 ANP 0.00000001047 0.69677 41.6667
37 3IES M24 0.00000001557 0.68869 41.6667
38 3DHV DAL AMP 0.00000001225 0.66281 41.6667
39 4GR5 APC 0.0000007046 0.59148 42.0635
40 3C5E ATP 0.0000004345 0.6465 42.4603
41 3O84 HTJ 0.00003694 0.51693 42.6587
42 1AMU AMP 0.000000004584 0.65922 42.8571
43 4D57 ARG AMP 0.000000005216 0.71305 43.8492
44 1RY2 AMP 0.000000004527 0.64632 44.246
45 1MDB AMP DBH 0.0000007788 0.57999 44.246
46 4RLQ 3SK 0.000000277 0.44031 44.246
47 5N9X 8QN 0.0000000001084 0.75756 44.8413
48 5N9X ATP 0.000000002092 0.69688 44.8413
49 5IE3 OXD 0.00000004153 0.65793 45.2381
50 5IE3 AMP 0.00000004153 0.65793 45.2381
51 3NYQ AMP 0.0000001449 0.64141 46.1386
52 3NYQ MCA 0.0000001407 0.64 46.1386
53 5C5H 4YB 0.000003825 0.56369 46.3576
54 5BSR AMP 0.000001567 0.60611 47.619
55 5BSR COA 0.000003379 0.60611 47.619
56 5X8G S0N 0.00000000346 0.74497 49.2784
Pocket No.: 3; Query (leader) PDB : 3CW9; Ligand: AMP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3cw9.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3CW9; Ligand: 01A; 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: 3cw9.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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