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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: 121
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 OXK 0.768116 0.913979
18 COK 0.768116 0.913979
19 BCA 0.767606 0.924731
20 NHW 0.767123 0.914894
21 NHM 0.767123 0.914894
22 UOQ 0.767123 0.914894
23 1VU 0.76259 0.904255
24 CO6 0.76259 0.913979
25 COA 0.761194 0.934066
26 0T1 0.761194 0.913043
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 MC4 0.753521 0.867347
32 SCA 0.753521 0.913979
33 BCO 0.751773 0.913979
34 3HC 0.751773 0.923913
35 1HE 0.751773 0.914894
36 MLC 0.751773 0.913979
37 IVC 0.751773 0.923913
38 CIC 0.751724 0.934783
39 IRC 0.748252 0.923913
40 BYC 0.748252 0.934783
41 MCA 0.746479 0.904255
42 CAA 0.746479 0.923913
43 COO 0.746479 0.913979
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 CMX 0.73913 0.913043
50 SCO 0.73913 0.913043
51 01K 0.738562 0.934783
52 CS8 0.736486 0.905263
53 HGG 0.736111 0.913979
54 1GZ 0.736111 0.904255
55 COW 0.736111 0.924731
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 CO8 0.716216 0.894737
68 1CZ 0.716216 0.904255
69 WCA 0.713333 0.914894
70 1CV 0.713333 0.913979
71 NMX 0.713287 0.848485
72 MFK 0.711409 0.894737
73 DCC 0.711409 0.894737
74 5F9 0.711409 0.894737
75 ST9 0.711409 0.894737
76 UCC 0.711409 0.894737
77 MYA 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 HDC 0.697368 0.894737
83 4KX 0.697368 0.905263
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 93P 0.666667 0.945652
93 1HA 0.666667 0.914894
94 CCQ 0.660131 0.895833
95 F8G 0.658385 0.877551
96 7L1 0.643836 0.904255
97 UCA 0.627219 0.914894
98 CO7 0.620915 0.913979
99 COD 0.619718 0.923077
100 OXT 0.6 0.877551
101 5TW 0.584699 0.877551
102 4BN 0.584699 0.877551
103 BSJ 0.58011 0.925532
104 ASP ASP ASP ILE CMC NH2 0.572254 0.893617
105 JBT 0.569149 0.86
106 HMG 0.548781 0.882979
107 PLM COA 0.542169 0.864583
108 COA PLM 0.542169 0.864583
109 PAP 0.51145 0.758242
110 ACE SER ASP ALY THR NH2 COA 0.510526 0.893617
111 SFC 0.468927 0.914894
112 RFC 0.468927 0.914894
113 191 0.467456 0.815534
114 PPS 0.467153 0.707071
115 A3P 0.465649 0.747253
116 0WD 0.455696 0.757895
117 00A 0.424658 0.804348
118 PTJ 0.416107 0.815217
119 PUA 0.415663 0.787234
120 3AM 0.409091 0.736264
121 A22 0.40411 0.78022
Ligand no: 2; Ligand: AMP; Similar ligands found: 395
No: Ligand ECFP6 Tc MDL keys Tc
1 A 1 1
2 AMP 1 1
3 A2D 0.833333 0.943662
4 ABM 0.833333 0.943662
5 ADP 0.823529 0.971429
6 A12 0.808824 0.931507
7 AP2 0.808824 0.931507
8 BA3 0.808824 0.943662
9 SRA 0.80303 0.944444
10 AP5 0.797101 0.943662
11 B4P 0.797101 0.943662
12 HEJ 0.788732 0.971429
13 ATP 0.788732 0.971429
14 AT4 0.785714 0.931507
15 AN2 0.785714 0.957747
16 5FA 0.777778 0.971429
17 AQP 0.777778 0.971429
18 APC 0.777778 0.931507
19 CA0 0.774648 0.917808
20 M33 0.774648 0.930556
21 AU1 0.774648 0.944444
22 ADX 0.774648 0.848101
23 ACP 0.763889 0.944444
24 50T 0.763889 0.957747
25 25A 0.75641 0.971429
26 AR6 0.753425 0.943662
27 PRX 0.753425 0.917808
28 APR 0.753425 0.943662
29 ACQ 0.746667 0.944444
30 T99 0.746667 0.931507
31 TAT 0.746667 0.931507
32 SAP 0.743243 0.918919
33 AD9 0.743243 0.944444
34 AGS 0.743243 0.918919
35 RBY 0.743243 0.905405
36 ADV 0.743243 0.905405
37 ANP 0.723684 0.944444
38 ADP PO3 0.72 0.942857
39 6YZ 0.717949 0.944444
40 5AL 0.714286 0.930556
41 SON 0.712329 0.931507
42 LMS 0.710145 0.825
43 RAB 0.709677 0.842857
44 XYA 0.709677 0.842857
45 ADN 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 ADP ALF 0.683544 0.868421
54 ALF ADP 0.683544 0.868421
55 ADQ 0.682927 0.917808
56 MAP 0.679012 0.918919
57 ADP VO4 0.675 0.930556
58 VO4 ADP 0.675 0.930556
59 OOB 0.670732 0.930556
60 9ZA 0.670732 0.906667
61 8QN 0.670732 0.930556
62 5SV 0.670732 0.87013
63 9ZD 0.670732 0.906667
64 PTJ 0.670588 0.894737
65 AOC 0.666667 0.84507
66 PAJ 0.662651 0.858974
67 4AD 0.662651 0.893333
68 A3R 0.662651 0.881579
69 A1R 0.662651 0.881579
70 AMO 0.662651 0.905405
71 5N5 0.661538 0.816901
72 DAL AMP 0.658537 0.90411
73 IMO 0.657534 0.928571
74 AHX 0.654762 0.87013
75 00A 0.654762 0.881579
76 DLL 0.654762 0.930556
77 5AS 0.653333 0.776471
78 A4D 0.651515 0.816901
79 5CD 0.651515 0.828571
80 9X8 0.647059 0.893333
81 OAD 0.647059 0.917808
82 3UK 0.647059 0.917808
83 ADP BMA 0.647059 0.891892
84 25L 0.643678 0.957747
85 PR8 0.639535 0.848101
86 WAQ 0.639535 0.881579
87 LAD 0.639535 0.858974
88 B5V 0.639535 0.905405
89 DTA 0.637681 0.808219
90 V3L 0.6375 0.971429
91 3DH 0.633803 0.794521
92 BIS 0.632184 0.906667
93 ME8 0.632184 0.8375
94 3OD 0.632184 0.917808
95 FYA 0.632184 0.930556
96 NB8 0.632184 0.87013
97 1ZZ 0.632184 0.8375
98 TXA 0.632184 0.905405
99 MTA 0.628571 0.794521
100 3AM 0.625 0.956522
101 EP4 0.623188 0.773333
102 A A 0.62069 0.971429
103 9SN 0.617977 0.87013
104 M2T 0.614286 0.753247
105 JB6 0.613636 0.881579
106 YAP 0.611111 0.893333
107 B5Y 0.611111 0.893333
108 FA5 0.611111 0.905405
109 B5M 0.611111 0.893333
110 MYR AMP 0.606742 0.814815
111 G5A 0.604938 0.776471
112 XAH 0.604396 0.8375
113 4UV 0.597826 0.893333
114 71V 0.597403 0.906667
115 ATP A A A 0.593407 0.929577
116 PAP 0.592593 0.957143
117 G3A 0.591398 0.894737
118 2AM 0.589041 0.942857
119 5X8 0.5875 0.783784
120 6RE 0.586667 0.779221
121 6C6 0.585366 0.905405
122 AFH 0.585106 0.858974
123 4UU 0.585106 0.893333
124 G5P 0.585106 0.894737
125 GA7 0.585106 0.905405
126 7D3 0.584416 0.878378
127 A5A 0.583333 0.804878
128 TSB 0.581395 0.795181
129 AMP DBH 0.580645 0.891892
130 TYR AMP 0.580645 0.868421
131 2A5 0.580247 0.891892
132 DQV 0.578947 0.930556
133 DSH 0.578947 0.74359
134 GTA 0.578947 0.860759
135 TAD 0.578947 0.858974
136 6IA 0.578313 0.858974
137 SSA 0.576471 0.776471
138 AMZ 0.575342 0.888889
139 C2R 0.575342 0.876712
140 PGS 0.575 0.857143
141 7D4 0.575 0.878378
142 ZAS 0.573333 0.786667
143 ATR 0.573171 0.942857
144 LAQ 0.572917 0.8375
145 AAM 0.571429 1
146 J7C 0.571429 0.789474
147 A3N 0.571429 0.783784
148 PPS 0.571429 0.848101
149 AIR 0.571429 0.927536
150 52H 0.569767 0.776471
151 54H 0.569767 0.785714
152 VMS 0.569767 0.785714
153 AR6 AR6 0.568421 0.916667
154 ARG AMP 0.568421 0.82716
155 7MD 0.568421 0.8375
156 YLP 0.56701 0.817073
157 48N 0.56701 0.87013
158 OVE 0.565789 0.90411
159 UPA 0.565657 0.881579
160 2SA 0.564706 0.905405
161 S4M 0.564103 0.682353
162 5CA 0.563218 0.776471
163 53H 0.563218 0.776471
164 8X1 0.563218 0.75
165 UP5 0.561224 0.893333
166 NAI 0.561224 0.881579
167 6V0 0.561224 0.87013
168 NAX 0.561224 0.848101
169 4UW 0.561224 0.858974
170 DND 0.561224 0.905405
171 TXD 0.561224 0.881579
172 NXX 0.561224 0.905405
173 NIA 0.56 0.820513
174 D5M 0.558442 0.902778
175 DA 0.558442 0.902778
176 MAO 0.556962 0.777778
177 AHZ 0.556701 0.814815
178 OMR 0.555556 0.82716
179 ITT 0.555556 0.915493
180 TYM 0.555556 0.905405
181 TXE 0.555556 0.881579
182 5AD 0.552239 0.768116
183 A2R 0.551724 0.957747
184 LPA AMP 0.55102 0.814815
185 DSZ 0.550562 0.776471
186 NSS 0.550562 0.776471
187 LSS 0.550562 0.758621
188 AP0 0.55 0.87013
189 YLC 0.55 0.8375
190 4TC 0.55 0.87013
191 YLB 0.55 0.817073
192 P5A 0.549451 0.741573
193 139 0.54902 0.848101
194 A4P 0.544554 0.819277
195 NVA LMS 0.544444 0.75
196 GJV 0.544304 0.769231
197 7D7 0.544118 0.763889
198 9K8 0.543478 0.711111
199 A7D 0.54321 0.797297
200 AF3 ADP 3PG 0.54 0.835443
201 6K6 0.539326 0.957143
202 IOT 0.539216 0.829268
203 A3G 0.538462 0.797297
204 LEU LMS 0.538462 0.75
205 A5D 0.535714 0.808219
206 7MC 0.534653 0.817073
207 T5A 0.533981 0.817073
208 ADJ 0.533981 0.82716
209 YLA 0.533981 0.817073
210 GSU 0.532609 0.776471
211 KAA 0.532609 0.75
212 7RA 0.531646 0.985507
213 SFG 0.53012 0.77027
214 SAH 0.529412 0.763158
215 HFD 0.529412 0.918919
216 AYB 0.528846 0.807229
217 CNA 0.528846 0.905405
218 N6P 0.527473 0.942029
219 8BR 0.525 0.931507
220 F2R 0.52381 0.839506
221 80F 0.523364 0.817073
222 Y3J 0.521127 0.746479
223 YSA 0.520833 0.776471
224 7RP 0.518987 0.955882
225 BTX 0.518868 0.839506
226 NAD 0.518868 0.930556
227 COD 0.518868 0.788235
228 G A A A 0.518868 0.87013
229 MHZ 0.518072 0.714286
230 SA8 0.517647 0.725
231 6AD 0.517241 0.883117
232 DZD 0.514019 0.858974
233 BT5 0.514019 0.829268
234 RMB 0.5125 0.898551
235 SAI 0.511628 0.753247
236 AV2 0.511364 0.890411
237 8PZ 0.510417 0.776471
238 A3D 0.509259 0.917808
239 A3S 0.506024 0.808219
240 3AT 0.505747 0.943662
241 SAM 0.505747 0.707317
242 SMM 0.505618 0.702381
243 NA7 0.505376 0.931507
244 4TA 0.504673 0.804878
245 AMP NAD 0.504673 0.90411
246 EEM 0.5 0.707317
247 G 0.5 0.905405
248 NEC 0.5 0.743243
249 5GP 0.5 0.905405
250 AAT 0.5 0.725
251 YLY 0.495495 0.807229
252 M24 0.495495 0.848101
253 7C5 0.494949 0.815789
254 DAT 0.494118 0.878378
255 A3T 0.494118 0.819444
256 P2P 0.493827 0.928571
257 FAI 0.493827 0.888889
258 1RB 0.493671 0.911765
259 NAE 0.491071 0.893333
260 U A 0.490909 0.906667
261 NAJ PZO 0.490909 0.846154
262 A G 0.490741 0.881579
263 TM1 0.489583 0.771084
264 A A A 0.489362 0.90411
265 A6D 0.489362 0.740741
266 PO4 PO4 A A A A PO4 0.489362 0.901408
267 S7M 0.488889 0.707317
268 DTP 0.488636 0.878378
269 RBZ 0.4875 0.873239
270 101 0.4875 0.902778
271 EAD 0.486957 0.848101
272 NAQ 0.486726 0.87013
273 U A G G 0.486239 0.881579
274 4YB 0.485149 0.758621
275 NDE 0.483051 0.931507
276 ZID 0.482456 0.917808
277 N0B 0.482456 0.817073
278 WSA 0.480769 0.785714
279 RGT 0.479592 0.931507
280 ARU 0.478723 0.835443
281 GGZ 0.478261 0.8
282 JLN 0.47561 0.863014
283 ANZ 0.475248 0.820513
284 QQY 0.475 0.837838
285 ACK 0.475 0.885714
286 NAJ PYZ 0.473684 0.804878
287 S8M 0.473118 0.779221
288 GEK 0.473118 0.734177
289 AVV 0.473118 0.87013
290 3AD 0.472973 0.828571
291 A U 0.471698 0.868421
292 P1H 0.470588 0.82716
293 0UM 0.468085 0.716049
294 RVP 0.467532 0.847222
295 649 0.466667 0.741573
296 Z5A 0.465517 0.776471
297 PMO 0.464286 0.873239
298 SXZ 0.463918 0.707317
299 62X 0.463158 0.682353
300 QQX 0.4625 0.826667
301 8Q2 0.462264 0.75
302 2VA 0.45977 0.797297
303 IMP 0.458824 0.90411
304 K15 0.458333 0.698795
305 CC5 0.458333 0.84058
306 AS 0.457831 0.855263
307 DDS 0.455556 0.851351
308 V1N 0.455446 0.943662
309 NJP 0.454545 0.918919
310 7DD 0.453488 0.957143
311 93A 0.453488 0.804878
312 G7M 0.453488 0.87013
313 3L1 0.453333 0.77027
314 3D1 0.453333 0.77027
315 EO7 0.452381 0.785714
316 NDC 0.45082 0.87013
317 FB0 0.45082 0.781609
318 0WD 0.45045 0.894737
319 NVA 2AD 0.449438 0.75641
320 26A 0.447368 0.76
321 2FA 0.447368 0.810811
322 2BA 0.447059 0.914286
323 CMP 0.447059 0.927536
324 D3Y 0.446809 0.786667
325 KB1 0.444444 0.716049
326 APU 0.444444 0.893333
327 VRT 0.444444 0.766234
328 SO8 0.444444 0.786667
329 FDA 0.443548 0.809524
330 PUA 0.443478 0.858974
331 ODP 0.441441 0.883117
332 6FA 0.44 0.817073
333 103 0.439024 0.861111
334 RP1 0.439024 0.864865
335 SP1 0.439024 0.864865
336 3NZ 0.438776 0.779221
337 A C A C 0.438596 0.846154
338 7DT 0.438202 0.957143
339 NDP 0.436364 0.894737
340 NPW 0.436364 0.860759
341 MTP 0.434211 0.727273
342 FAS 0.433071 0.82716
343 SFD 0.433071 0.712766
344 FAD 0.433071 0.82716
345 IRN 0.432432 0.867647
346 ZZB 0.432432 0.792683
347 TXP 0.432432 0.894737
348 NZQ 0.432432 0.883117
349 62F 0.430769 0.8375
350 FNK 0.430769 0.781609
351 128 0.429907 0.752941
352 1DA 0.428571 0.842857
353 6MD 0.428571 0.805556
354 PAX 0.428571 0.82716
355 SLU 0.426087 0.767442
356 XNP 0.424779 0.848101
357 12D 0.424528 0.761905
358 5F1 0.423077 0.72973
359 ETB 0.422414 0.809524
360 DCA 0.422414 0.8
361 F0P 0.422018 0.725
362 WMP 0.421053 0.864865
363 GUO 0.421053 0.864865
364 FAY 0.416667 0.8375
365 38Y 0.415929 0.804878
366 5J9 0.415842 0.728395
367 COA 0.415254 0.8
368 0T1 0.415254 0.8
369 KH3 0.415094 0.690476
370 U A C C 0.413793 0.857143
371 N01 0.413793 0.90411
372 FMP 0.413793 0.871429
373 RFL 0.413534 0.797619
374 NMN AMP PO4 0.412281 0.868421
375 GP2 0.408602 0.858974
376 GDP 0.408602 0.893333
377 NAP 0.408333 0.944444
378 NOC 0.407895 0.760563
379 2ER 0.405941 0.831169
380 1PR 0.405941 0.820513
381 P5F 0.405797 0.8
382 CAO 0.404959 0.772727
383 TAP 0.404959 0.906667
384 30N 0.404959 0.731183
385 COS 0.404959 0.781609
386 AMX 0.404959 0.809524
387 XMP 0.402299 0.891892
388 G2P 0.402062 0.858974
389 APC G U 0.401709 0.833333
390 U A A U 0.401639 0.906667
391 CMX 0.401639 0.8
392 NA0 0.401639 0.931507
393 SCO 0.401639 0.8
394 9JJ 0.40146 0.8375
395 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 with APoc: 93
This union binding pocket(no: 1) in the query (biounit: 3cw9.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 1ZEI CRS None
2 1ZGS XMM 1.34228
3 2Z48 A2G 1.38889
4 1UH4 GLC 1.5873
5 3TAO PGH 1.87266
6 6GVZ CHO 1.96721
7 1T3D CYS 2.07612
8 1QKQ MAN 2.11268
9 4RF7 ARG 2.18254
10 4CIB 7UZ 2.41758
11 2VL1 GLY GLY 2.53165
12 5M0T AKG 2.72109
13 5YRF GLC GLC 2.8169
14 5YRG BGC GLC 2.8169
15 6E1Q CFA 2.97619
16 1KUJ MMA 3.00752
17 1JAC AMG 3.00752
18 1WS5 MMA 3.00752
19 1M26 GAL A2G 3.00752
20 5NC1 NAG 3.37553
21 1S3K FUC GAL NDG FUC 3.6036
22 1SW0 PGA 3.62903
23 1OFL ASG GCD 3.9501
24 1OYF MHN 4.13223
25 1I7Q BEZ 4.14508
26 6CI9 F3V 4.2471
27 3VY6 BGC BGC 4.25532
28 1XXR MAN 4.34783
29 1HTW ADP 4.43038
30 5YW5 ADE 4.46927
31 6FOF LAT 4.59184
32 2BTM PGA 4.7619
33 6GW4 CHO 4.88599
34 2GUC MAN 4.91803
35 2NU5 NAG 4.91803
36 2HYR BGC GLC 4.91803
37 2GUD MAN 4.91803
38 2HYQ MAN MAN 4.91803
39 2GUD BMA 4.91803
40 2NUO BGC 4.91803
41 5YRL GLC GLC 5.6338
42 5YRJ BGC GLC 5.6338
43 5YRM BGC GLC 5.6338
44 4E03 ADP 6.31068
45 5TQZ GLC 6.66667
46 3ITA AIC 6.81818
47 3CF6 SP1 7.34127
48 1VBO MAN MAN MAN 7.38255
49 4RYV ZEA 7.53968
50 4NAE 1GP 8.44444
51 2YPI PGA 8.50202
52 3EXS 5RP 8.59729
53 3KXW 1ZZ 10.1695
54 5EXK MET 10.2719
55 1QDS PGA 11.1554
56 1C3M MAN MAN 12.2449
57 2GNK ATP 12.5
58 5HM3 649 14.881
59 5EY9 5SV 15.0794
60 2Y4O DLL 18.0587
61 4R0M FA5 23.4127
62 4OXI GAP 28.7698
63 3E7W AMP 29.9603
64 2D1S SLU 31.746
65 5MST AMP 31.9444
66 5MST FUM 31.9444
67 5MSD AMP 32.3413
68 5MSD BEZ 32.3413
69 1PG4 COA 39.2857
70 1PG4 PRX 39.2857
71 5N81 8Q2 39.5785
72 5OE4 3UK 40.2948
73 2V7B BEZ 41.6667
74 3DHV DAL AMP 41.6667
75 1V25 ANP 41.6667
76 3C5E ATP 42.4603
77 3O84 HTJ 42.6587
78 1AMU AMP 42.8571
79 4D57 ARG AMP 43.8492
80 1RY2 AMP 44.246
81 1MDB AMP DBH 44.246
82 4RLQ 3SK 44.246
83 5N9X THR 44.8413
84 5WM2 SAL 44.8413
85 5WM2 AMP 44.8413
86 5N9X 8QN 44.8413
87 5N9X ATP 44.8413
88 3NYQ MCA 46.1386
89 3NYQ AMP 46.1386
90 5C5H 4YB 46.3576
91 5BSR COA 47.619
92 5BSR AMP 47.619
93 5X8G S0N 49.2784
Pocket No.: 2; Query (leader) PDB : 3CW9; Ligand: AMP; Similar sites found with APoc: 103
This union binding pocket(no: 2) in the query (biounit: 3cw9.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 3E1T FAD 0.992063
2 1CT9 AMP 1.38889
3 5KJW 53C 1.40515
4 1RWQ 5AP 1.5873
5 2VAR AMP 2.23642
6 4YVN EBS 2.57937
7 1R6T TYM 2.57937
8 1J2Z SOG 2.59259
9 5YSI NCA 2.63158
10 3HQP FDP 3.00601
11 1C3X 8IG 3.00752
12 2Z8L NAG FUC SIA GAL 3.36538
13 4EPM AMP 3.37302
14 1A5Z FBP 3.44828
15 6ACS CIT 3.48837
16 1QPR PHT 3.52113
17 5UI2 SUC 3.78549
18 1MLD CIT 3.82166
19 5KOD AMP 3.96825
20 3CBC DBS 4.0404
21 6FA4 D1W 4.04624
22 1M5B BN1 4.18251
23 2Z3U CRR 4.36508
24 3CT5 NAG NAG NAG 4.40252
25 2BOS GLA GAL GLC NBU 4.41176
26 1CZA G6P 4.7619
27 3QOX SAH 4.92958
28 1G51 AMP 4.96032
29 1KQR MNA 5.02793
30 1HSL HIS 5.04202
31 1MJT ITU 5.4755
32 5YRV 5AD 5.5
33 1Z2I NAD 5.58659
34 2P3I MNA 5.59006
35 2G30 ALA ALA PHE 5.81395
36 4BLW SAH 5.88235
37 1O8B ABF 5.93607
38 3E3U NVC 6.09137
39 2C91 NAP 6.34921
40 3ITA AIC 6.81818
41 5DYO FLU 6.88073
42 1GPM AMP 6.94444
43 1RYD GLC 6.97674
44 5WXU FLC 7.09812
45 6GNO XDI 7.40741
46 2OBF SAH 7.61246
47 4B2G V1N 7.7381
48 5D6J ATP 7.93651
49 5IKB KAI 8.17121
50 2BP1 NDP 9.72222
51 1RJW ETF 9.73451
52 5TE1 7A2 9.92064
53 1H8P PC 10.0917
54 4OKE AMP 10.119
55 3KXW 1ZZ 10.1695
56 2PKA BEN 11.1842
57 1GVE NAP 12.844
58 5F6U 5VK 13.3758
59 3GCM 5GP 14.6341
60 5HM3 649 14.881
61 5EY9 5SV 15.0794
62 2P0D I3P 15.5039
63 2Y4O DLL 18.0587
64 2J0B UDP 22.1429
65 4R0M FA5 23.4127
66 4DG8 AMP 27.1825
67 4OXI GAP 28.7698
68 3E7W AMP 29.9603
69 2D1S SLU 31.746
70 5MST AMP 31.9444
71 5MST FUM 31.9444
72 5MSD BEZ 32.3413
73 5MSD AMP 32.3413
74 4GXQ ATP 38.8889
75 4FUT ATP 38.8889
76 1PG4 COA 39.2857
77 1PG4 PRX 39.2857
78 5N81 8Q2 39.5785
79 5OE4 3UK 40.2948
80 1V25 ANP 41.6667
81 3DHV DAL AMP 41.6667
82 3IES M24 41.6667
83 2V7B BEZ 41.6667
84 4GR5 APC 42.0635
85 3C5E ATP 42.4603
86 3O84 HTJ 42.6587
87 1AMU AMP 42.8571
88 4D57 ARG AMP 43.8492
89 1RY2 AMP 44.246
90 1MDB AMP DBH 44.246
91 4RLQ 3SK 44.246
92 5N9X 8QN 44.8413
93 5N9X ATP 44.8413
94 5WM2 SAL 44.8413
95 5WM2 AMP 44.8413
96 5IE3 OXD 45.2381
97 5IE3 AMP 45.2381
98 3NYQ MCA 46.1386
99 3NYQ AMP 46.1386
100 5C5H 4YB 46.3576
101 5BSR COA 47.619
102 5BSR AMP 47.619
103 5X8G S0N 49.2784
Pocket No.: 3; Query (leader) PDB : 3CW9; Ligand: AMP; Similar sites found with APoc: 13
This union binding pocket(no: 3) in the query (biounit: 3cw9.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 1PIG BGC 1.41129
2 1SBR VIB 2
3 4ZH7 FUC GAL NAG GAL FUC 2.02578
4 3CL5 SIO 2.12202
5 1ELI PYC 2.57069
6 2HJR CIT 3.04878
7 4Z7X 3CX 3.78151
8 5U75 SIA GAL NDG FUC 4.16667
9 5NGZ 2BG 5.58376
10 1M0S CIT 6.84932
11 2OBF F83 7.61246
12 1KQF MGD 9.67742
13 2W68 SIA GAL BGC 9.74359
Pocket No.: 4; Query (leader) PDB : 3CW9; Ligand: 01A; Similar sites found with APoc: 18
This union binding pocket(no: 4) in the query (biounit: 3cw9.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 2DUR MAN MAN 1.97628
2 4XCZ T3Q 2.63789
3 1UGY GLA GLC 3.00752
4 4AKB GAL 3.00752
5 2GNB MAN 3.1746
6 1Q8V MAN MAN 3.1746
7 2GND MAN 3.1746
8 4YLZ LAT NAG GAL 3.92157
9 4WCX ALA 3.95833
10 4UCF GLA 4.36508
11 1NE6 SP1 4.59364
12 5YRI GLC GLC 5.6338
13 6FLZ MMA 6.15079
14 4JWK CTN 7.25389
15 5FPE 3TR 7.49354
16 5V6F MAN BMA MAN 9.42029
17 3T64 DU3 15.4696
18 2J0B UDP 22.1429
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