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Receptor
PDB id Resolution Class Description Source Keywords
4KM2 1.4 Å EC: 1.5.1.3 CRYSTAL STRUCTURE OF DIHYDROFOLATE REDUCTASE FROM MYCOBACTER TUBERCULOSIS IN AN OPEN CONFORMATION IN COMPLEX WITH TRIMET MYCOBACTERIUM TUBERCULOSIS REDUCTASE OXIDOREDUCTASE
Ref.: MYCOBACTERIUM TUBERCULOSIS DIHYDROFOLATE REDUCTASE TWO CONFORMATIONAL STATES AND A POSSIBLE LOW AFFINI MECHANISM TO ANTIFOLATE DRUGS. STRUCTURE V. 22 94 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ATR A:201;
B:201;
Valid;
Valid;
none;
none;
submit data
507.181 C10 H16 N5 O13 P3 c1nc(...
TOP B:202;
A:202;
Valid;
Valid;
none;
none;
Kd = 0.82 uM
290.318 C14 H18 N4 O3 COc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4KM2 1.4 Å EC: 1.5.1.3 CRYSTAL STRUCTURE OF DIHYDROFOLATE REDUCTASE FROM MYCOBACTER TUBERCULOSIS IN AN OPEN CONFORMATION IN COMPLEX WITH TRIMET MYCOBACTERIUM TUBERCULOSIS REDUCTASE OXIDOREDUCTASE
Ref.: MYCOBACTERIUM TUBERCULOSIS DIHYDROFOLATE REDUCTASE TWO CONFORMATIONAL STATES AND A POSSIBLE LOW AFFINI MECHANISM TO ANTIFOLATE DRUGS. STRUCTURE V. 22 94 2014
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 4KL9 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
2 4KNE Kd = 1.26 uM 1CY C11 H14 Cl N5 CC1(N=C(N=....
3 4KM2 Kd = 0.82 uM TOP C14 H18 N4 O3 COc1cc(cc(....
4 4KLX - ATR C10 H16 N5 O13 P3 c1nc(c2c(n....
5 4KM0 Kd = 0.91 uM CP6 C12 H13 Cl N4 CCc1c(c(nc....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 4KL9 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
2 4KNE Kd = 1.26 uM 1CY C11 H14 Cl N5 CC1(N=C(N=....
3 4KM2 Kd = 0.82 uM TOP C14 H18 N4 O3 COc1cc(cc(....
4 4KLX - ATR C10 H16 N5 O13 P3 c1nc(c2c(n....
5 4KM0 Kd = 0.91 uM CP6 C12 H13 Cl N4 CCc1c(c(nc....
6 2CIG Ki = 1 nM 1DG C27 H33 N8 O18 P3 c1cnccc1C(....
7 1DG8 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
8 1DG5 Ki = 88 uM TOP C14 H18 N4 O3 COc1cc(cc(....
9 1DF7 Ki = 11 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
10 5JA3 ic50 = 173 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
11 1DG7 Ki = 187 nM WRB C14 H20 Br N5 O2 CC1(N=C(N=....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 4KL9 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
2 4KNE Kd = 1.26 uM 1CY C11 H14 Cl N5 CC1(N=C(N=....
3 4KM2 Kd = 0.82 uM TOP C14 H18 N4 O3 COc1cc(cc(....
4 4KLX - ATR C10 H16 N5 O13 P3 c1nc(c2c(n....
5 4KM0 Kd = 0.91 uM CP6 C12 H13 Cl N4 CCc1c(c(nc....
6 2CIG Ki = 1 nM 1DG C27 H33 N8 O18 P3 c1cnccc1C(....
7 1DG8 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
8 1DG5 Ki = 88 uM TOP C14 H18 N4 O3 COc1cc(cc(....
9 1DF7 Ki = 11 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
10 5JA3 ic50 = 173 nM U06 C23 H22 N4 O3 CCc1c(c(nc....
11 1DG7 Ki = 187 nM WRB C14 H20 Br N5 O2 CC1(N=C(N=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ATR; Similar ligands found: 328
No: Ligand ECFP6 Tc MDL keys Tc
1 ATR 1 1
2 A2P 0.835616 0.985294
3 A2R 0.825 0.957747
4 A22 0.814815 0.957747
5 NA7 0.776471 0.931507
6 2AM 0.739726 0.971014
7 25L 0.711111 0.957747
8 ADP 0.708861 0.971429
9 PAP 0.707317 0.985507
10 2A5 0.695122 0.917808
11 25A 0.681818 0.943662
12 7D3 0.6625 0.90411
13 ODP 0.644231 0.883117
14 HEJ 0.642857 0.971429
15 ATP 0.642857 0.971429
16 NPW 0.640777 0.860759
17 NDP 0.640777 0.894737
18 AQP 0.635294 0.971429
19 5FA 0.635294 0.971429
20 NZQ 0.634615 0.883117
21 TXP 0.634615 0.894737
22 A2D 0.62963 0.943662
23 NJP 0.628571 0.918919
24 B4P 0.626506 0.943662
25 AP5 0.626506 0.943662
26 OVE 0.625 0.930556
27 XNP 0.622642 0.871795
28 AN2 0.619048 0.957747
29 BA3 0.614458 0.943662
30 7D4 0.611765 0.90411
31 SAP 0.609195 0.918919
32 AGS 0.609195 0.918919
33 PO4 PO4 A A A A PO4 0.606383 0.928571
34 AT4 0.6 0.931507
35 AV2 0.6 0.943662
36 V3L 0.595506 0.943662
37 ACQ 0.595506 0.944444
38 A3P 0.595238 0.971014
39 6YZ 0.593407 0.944444
40 M33 0.593023 0.930556
41 NAP 0.59292 0.917808
42 TAP 0.587719 0.881579
43 ACP 0.586207 0.944444
44 7L1 0.582609 0.772727
45 NA0 0.582609 0.905405
46 3AM 0.580247 0.928571
47 APR 0.579545 0.943662
48 AR6 0.579545 0.943662
49 ANP 0.577778 0.944444
50 DG1 0.573913 0.894737
51 1DG 0.573913 0.894737
52 A 0.573171 0.942857
53 AMP 0.573171 0.942857
54 AD9 0.573034 0.944444
55 PPS 0.571429 0.871795
56 ADQ 0.568421 0.917808
57 DAT 0.568182 0.930556
58 TAT 0.56044 0.931507
59 T99 0.56044 0.931507
60 ADX 0.556818 0.848101
61 CA0 0.556818 0.917808
62 7D5 0.555556 0.876712
63 50T 0.550562 0.930556
64 ATF 0.548387 0.931507
65 CO7 0.544715 0.781609
66 PRX 0.544444 0.866667
67 APC 0.544444 0.931507
68 3AT 0.543478 0.971429
69 ENP 0.540816 0.891892
70 9X8 0.540816 0.893333
71 OAD 0.540816 0.917808
72 ABM 0.534884 0.890411
73 BIS 0.53 0.906667
74 SRA 0.529412 0.891892
75 DTP 0.526882 0.930556
76 AP2 0.522727 0.931507
77 A12 0.522727 0.931507
78 5AL 0.521277 0.90411
79 A1R 0.520408 0.881579
80 A3R 0.520408 0.881579
81 00A 0.515152 0.857143
82 3OD 0.514852 0.917808
83 SRP 0.510417 0.88
84 5SV 0.510204 0.822785
85 0WD 0.508772 0.894737
86 NMN AMP PO4 0.508772 0.844156
87 AU1 0.505495 0.944444
88 ADP PO3 0.505376 0.915493
89 XYA 0.5 0.816901
90 RAB 0.5 0.816901
91 ADN 0.5 0.816901
92 AR6 AR6 0.495327 0.890411
93 ADP BMA 0.49505 0.891892
94 8QN 0.494949 0.90411
95 OOB 0.494949 0.90411
96 DDS 0.494737 0.902778
97 AMO 0.49 0.905405
98 PAJ 0.49 0.858974
99 4AD 0.49 0.893333
100 RBY 0.489362 0.905405
101 ADV 0.489362 0.905405
102 OMR 0.486486 0.82716
103 12D 0.486239 0.804878
104 FYA 0.485437 0.878378
105 PTJ 0.485437 0.87013
106 1ZZ 0.485437 0.814815
107 AHX 0.485149 0.87013
108 DLL 0.485149 0.90411
109 MAP 0.484848 0.918919
110 ALF ADP 0.484536 0.844156
111 ADP ALF 0.484536 0.844156
112 N01 0.483051 0.878378
113 LMS 0.482759 0.802469
114 UPA 0.482143 0.881579
115 AFH 0.481481 0.858974
116 G5P 0.481481 0.894737
117 3UK 0.480392 0.891892
118 VO4 ADP 0.479592 0.90411
119 ADP VO4 0.479592 0.90411
120 GAP 0.479167 0.866667
121 SON 0.478261 0.905405
122 NAI 0.477477 0.881579
123 128 0.477477 0.795181
124 NAX 0.477477 0.848101
125 UP5 0.477477 0.893333
126 9SN 0.47619 0.846154
127 PR8 0.475728 0.825
128 B5V 0.475728 0.88
129 WAQ 0.475728 0.857143
130 LAD 0.475728 0.835443
131 6AD 0.474227 0.883117
132 ITT 0.473118 0.915493
133 G3A 0.472222 0.894737
134 ME8 0.471154 0.814815
135 TXA 0.471154 0.905405
136 NB8 0.471154 0.87013
137 AP0 0.469027 0.87013
138 48N 0.468468 0.87013
139 7D7 0.468354 0.739726
140 NDO 0.467213 0.891892
141 DCA 0.466667 0.8
142 ETB 0.466667 0.809524
143 APU 0.464912 0.893333
144 TXD 0.464286 0.881579
145 6V0 0.464286 0.87013
146 DQV 0.463636 0.930556
147 GTA 0.463636 0.860759
148 A A 0.461538 0.916667
149 101 0.460674 0.876712
150 TXE 0.460177 0.881579
151 COA 0.459016 0.8
152 0T1 0.459016 0.8
153 B5Y 0.457944 0.868421
154 ATP A A A 0.457944 0.902778
155 FA5 0.457944 0.88
156 YAP 0.457944 0.868421
157 B5M 0.457944 0.868421
158 139 0.456897 0.848101
159 4TC 0.45614 0.87013
160 DA 0.455556 0.902778
161 D5M 0.455556 0.902778
162 GGZ 0.455446 0.846154
163 DAL AMP 0.455446 0.878378
164 XAH 0.453704 0.814815
165 HFD 0.453608 0.918919
166 A4P 0.452174 0.819277
167 A A A 0.451923 0.878378
168 5AS 0.451613 0.755814
169 DND 0.451327 0.905405
170 NXX 0.451327 0.905405
171 5N5 0.451219 0.791667
172 9ZD 0.45098 0.881579
173 9ZA 0.45098 0.881579
174 PUA 0.45082 0.883117
175 4UV 0.449541 0.868421
176 F2R 0.449153 0.839506
177 CAO 0.448 0.772727
178 30N 0.448 0.731183
179 COS 0.448 0.781609
180 AMX 0.448 0.809524
181 7DD 0.446809 0.957143
182 LAQ 0.446429 0.814815
183 5CD 0.445783 0.777778
184 A4D 0.445783 0.791667
185 COD 0.445378 0.788235
186 SCO 0.444444 0.8
187 ADJ 0.444444 0.82716
188 T5A 0.444444 0.817073
189 CMX 0.444444 0.8
190 NVA 2AD 0.443299 0.734177
191 CA6 0.44186 0.708333
192 GA7 0.441441 0.88
193 4UU 0.441441 0.868421
194 ACO 0.440945 0.772727
195 FCX 0.440945 0.772727
196 FAM 0.440945 0.781609
197 HDV 0.44 0.917808
198 AOC 0.43956 0.794521
199 A3G 0.43956 0.773333
200 MYR AMP 0.439252 0.792683
201 APX 0.439252 0.881579
202 4UW 0.438596 0.835443
203 NMX 0.438462 0.73913
204 80F 0.438017 0.817073
205 HAX 0.4375 0.781609
206 2VA 0.4375 0.773333
207 TYM 0.434783 0.88
208 FYN 0.434109 0.8
209 3KK 0.434109 0.781609
210 NAD 0.433333 0.90411
211 IVC 0.431818 0.790698
212 OXK 0.430769 0.781609
213 SOP 0.430769 0.781609
214 COK 0.430769 0.781609
215 MCD 0.430769 0.781609
216 EP4 0.430233 0.727273
217 JB6 0.429907 0.857143
218 YLP 0.429825 0.795181
219 CNA 0.428571 0.905405
220 6RE 0.428571 0.734177
221 CMC 0.427481 0.781609
222 1VU 0.427481 0.772727
223 CO6 0.427481 0.781609
224 A U 0.42735 0.844156
225 A3D 0.42623 0.891892
226 TM1 0.425926 0.792683
227 MC4 0.425373 0.73913
228 DTA 0.425287 0.76
229 M2T 0.425287 0.708861
230 J7V 0.425197 0.809524
231 SO8 0.424242 0.763158
232 CAJ 0.424242 0.781609
233 G5A 0.424242 0.755814
234 VRT 0.424242 0.74359
235 SCD 0.424242 0.8
236 2MC 0.424242 0.747253
237 TYR AMP 0.423423 0.844156
238 5X8 0.42268 0.736842
239 CA8 0.422222 0.708333
240 1HE 0.421053 0.764045
241 MLC 0.421053 0.781609
242 A1S 0.421053 0.781609
243 BCO 0.421053 0.781609
244 3HC 0.421053 0.790698
245 MTA 0.420455 0.746667
246 5AD 0.419753 0.742857
247 AS 0.419355 0.855263
248 YLB 0.418803 0.795181
249 YLC 0.418803 0.814815
250 CAA 0.41791 0.790698
251 YE1 0.41791 0.790698
252 COO 0.41791 0.781609
253 MCA 0.41791 0.772727
254 ZAS 0.417582 0.74026
255 ACK 0.417582 0.885714
256 103 0.417582 0.835616
257 QQY 0.417582 0.837838
258 A3S 0.416667 0.783784
259 Y3J 0.416667 0.722222
260 ARG AMP 0.415929 0.804878
261 7MD 0.415929 0.8375
262 SCA 0.414815 0.781609
263 2CP 0.414815 0.772727
264 ZDA 0.414141 0.863014
265 TSB 0.413462 0.795181
266 NAE 0.412698 0.868421
267 3CP 0.411765 0.781609
268 A5A 0.411765 0.783133
269 2KQ 0.411765 0.764045
270 COF 0.411765 0.764045
271 IRC 0.411765 0.790698
272 1GZ 0.411765 0.772727
273 COW 0.411765 0.772727
274 BYC 0.411765 0.781609
275 IOT 0.411765 0.807229
276 HGG 0.411765 0.781609
277 3AD 0.411765 0.802817
278 3DH 0.411111 0.746667
279 EAD 0.410853 0.848101
280 AMP DBH 0.410714 0.866667
281 S0N 0.410072 0.781609
282 1CZ 0.410072 0.772727
283 CO8 0.410072 0.764045
284 BTX 0.409836 0.817073
285 NAQ 0.409449 0.846154
286 4CA 0.408759 0.772727
287 BCA 0.408759 0.772727
288 FAQ 0.408759 0.781609
289 AHZ 0.408696 0.792683
290 NEC 0.408602 0.743243
291 NHW 0.408451 0.764045
292 NHM 0.408451 0.764045
293 UOQ 0.408451 0.764045
294 YLA 0.408333 0.795181
295 A3T 0.408163 0.794521
296 SSA 0.407767 0.776471
297 MFK 0.407143 0.764045
298 MYA 0.407143 0.764045
299 UCC 0.407143 0.764045
300 ST9 0.407143 0.764045
301 5F9 0.407143 0.764045
302 62F 0.407143 0.8375
303 DCC 0.407143 0.764045
304 QQX 0.406593 0.826667
305 ZID 0.40625 0.891892
306 HXC 0.405797 0.764045
307 GRA 0.405797 0.781609
308 LPA AMP 0.405172 0.792683
309 AYB 0.404959 0.785714
310 J7C 0.404255 0.74359
311 0ET 0.404255 0.764045
312 7DT 0.40404 0.957143
313 54H 0.403846 0.764706
314 52H 0.403846 0.755814
315 VMS 0.403846 0.764706
316 ANZ 0.403509 0.820513
317 PAX 0.403101 0.82716
318 TGC 0.402878 0.772727
319 S4M 0.4 0.643678
320 8X1 0.4 0.730337
321 G3D 0.4 0.905405
322 TAD 0.4 0.858974
323 CIC 0.4 0.781609
324 CCQ 0.4 0.747253
325 53H 0.4 0.755814
326 5CA 0.4 0.776471
327 A C A C 0.4 0.822785
328 2NE 0.4 0.764045
Ligand no: 2; Ligand: TOP; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 TOP 1 1
2 DH3 0.540541 0.807018
3 MUJ 0.492754 0.918367
4 31I 0.421053 0.730159
5 XCF 0.417722 0.886792
6 I2H 0.417722 0.886792
7 53J 0.4 0.707692
8 53I 0.4 0.707692
9 RAR 0.4 0.69697
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4KM2; Ligand: TOP; Similar sites found with APoc: 162
This union binding pocket(no: 1) in the query (biounit: 4km2.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
1 3KPE TM3 None
2 4X9D U5P None
3 5NNT DPV None
4 5WHU SIA 1.34228
5 3NOJ PYR 1.67598
6 3KC1 2T6 1.67598
7 5W6Y TRP 2.23464
8 4V03 ADP 2.23464
9 2ZV2 609 2.23464
10 4CNL CHT 2.23464
11 2FKA BEF 2.32558
12 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.7933
13 2F2U M77 2.7933
14 3V8S 0HD 2.7933
15 4OUC 5ID 2.7933
16 6EGU 43Y 2.7933
17 3QPB URA 2.7933
18 3WQM B29 2.7933
19 4NTO 1PW 3.35196
20 3KN5 ANP 3.35196
21 2BO4 FLC 3.35196
22 2OBM ADP 3.35196
23 4TV1 36M 3.35196
24 1XX6 ADP 3.35196
25 3W68 4PT 3.35196
26 3RK0 AMP 3.35196
27 4UP3 NDP 3.35196
28 1NXJ TLA 3.35196
29 4IF4 BEF 3.35196
30 5EE7 5MV 3.35196
31 3RK1 ATP 3.35196
32 5XQW 8EU 3.35196
33 6F3G CJN 3.35196
34 1O6Z NAD 3.35196
35 1BW9 PPY 3.35196
36 3K5I AIR 3.47395
37 2HZL PYR 3.91061
38 4JMO JAF 3.91061
39 1VKF CIT 3.91061
40 3HWW AKG 3.91061
41 1RYD GLC 3.91061
42 5KJW 53C 3.91061
43 6HKE MLT 3.91061
44 5OVK NDP 3.91061
45 2F5X ASP 3.91061
46 3U9Z ADP 4.26667
47 4UCC ZKW 4.29185
48 5AHO TLA 4.46927
49 3W5J GDP 4.46927
50 3FXU TSU 4.46927
51 2Z48 A2G 4.46927
52 3C0G 3AM 4.46927
53 5AJP UDP 4.46927
54 2IYA UDP 4.46927
55 5G1X ADP 4.91228
56 4XT8 TMQ 5.02793
57 4XT8 NAP 5.02793
58 4HA9 NDP 5.02793
59 5JWC 4W0 5.02793
60 1JS8 MAN MAN BMA 5.02793
61 2X1L ADN 5.02793
62 1XJD STU 5.02793
63 5A96 GTP 5.02793
64 2PZE ATP 5.02793
65 6F5W KG1 5.02793
66 3QSB 743 5.02793
67 3DLS ADP 5.02793
68 5I8F ML1 5.45455
69 6A56 LAT 5.4878
70 4XFR CIT 5.58659
71 1M2Z BOG 5.58659
72 2J5V PCA 5.58659
73 2WQN ADP 5.58659
74 2IYF UDP 5.58659
75 4PPF FLC 5.58659
76 2QGI UDP 5.58659
77 3HMO STU 5.58659
78 3KCC CMP 5.58659
79 5WKC TP9 5.58659
80 6F6J SIN 5.58659
81 4AVB CMP 5.58659
82 5FPE 3TR 5.58659
83 1U26 IHS 5.58659
84 1VBO MAN MAN MAN 6.04027
85 4G86 BNT 6.14525
86 4KVL PLM 6.14525
87 4YJ1 ADP 6.14525
88 5OBU ANP 6.14525
89 1DTL BEP 6.21118
90 3HY2 ATP 6.31068
91 2EFX NFA 6.70391
92 2VZ6 FEF 6.70391
93 4B5W PYR 6.70391
94 6BK3 UDP 6.70391
95 4XCP PLM 7.05882
96 2A19 ANP 7.26257
97 3B6C SDN 7.26257
98 2ACV UDP 7.26257
99 3WCS MAN NAG 7.26257
100 3QFU ADP 7.26257
101 1XXA ARG 7.69231
102 6ACS CIT 7.82123
103 1Q19 SSC 7.82123
104 4X1T UDP 7.82123
105 5UXM TRP 7.82123
106 4JX1 CAM 7.82123
107 2J0B UDP 8.37989
108 5B0I BOG 8.37989
109 3BY9 SIN 8.37989
110 5E5U MLI 8.93855
111 1BYG STU 8.93855
112 2X1E X1E 8.93855
113 4HE2 AMP 8.93855
114 43CA NPO 9.40171
115 3OF1 CMP 10.0559
116 4MRP GSH 10.0559
117 1PIG BGC 10.6145
118 5W7B MYR 10.6145
119 5WPJ NDP 10.6145
120 2BS5 BGC GAL FUC 11.1111
121 5Z5I XYP 11.1732
122 1KJ8 GAR 11.1732
123 3E4O SIN 11.1732
124 5GWE GWM 11.1732
125 2W5T GP9 11.1732
126 2CDU ADP 11.1732
127 4FHT DHB 11.465
128 5NM7 GLY 11.7318
129 3KVY URA 11.7318
130 3ITJ CIT 11.7318
131 5A7Y SAH 11.7318
132 1VKJ A3P 11.7318
133 1RJW ETF 12.2905
134 3A16 PXO 12.2905
135 1GPM AMP 12.8492
136 1GPM CIT 12.8492
137 5URY PAM 13.0137
138 5C9P FUC 13.4078
139 3TL1 JRO 13.8365
140 2AWN ADP 13.9665
141 5LX9 OLB 13.9665
142 2Y69 CHD 14.7287
143 4WBD CIT 15.0838
144 4M00 SUC 15.0838
145 5AJU RP5 15.0838
146 2CE7 ADP 15.0838
147 5KL0 G16 15.6425
148 2G36 TRP 16.2011
149 3ICT ADP 16.7598
150 1JJ7 ADP 17.3184
151 2D7I UDP 17.3184
152 5ZCO CHD 18.3673
153 3B8I OXL 18.9944
154 1FWV SGA MAG FUC 19.403
155 4V2O CLQ 19.5122
156 1YQT ADP 23.4637
157 6G33 5ID 24.0223
158 5DXV NAP 37.8205
159 3NRR D16 39.1061
160 3NRR NAP 39.1061
161 4EIL FOL 39.6648
162 4EIL NDP 39.6648
Pocket No.: 2; Query (leader) PDB : 4KM2; Ligand: ATR; Similar sites found with APoc: 167
This union binding pocket(no: 2) in the query (biounit: 4km2.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 3KPE TM3 None
2 4X9D U5P None
3 3KO0 TFP None
4 5NNT DPV None
5 5WHU SIA 1.34228
6 3NOJ PYR 1.67598
7 3KC1 2T6 1.67598
8 5W6Y TRP 2.23464
9 2YAB AMP 2.23464
10 4CNL CHT 2.23464
11 2FKA BEF 2.32558
12 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.7933
13 2F2U M77 2.7933
14 3V8S 0HD 2.7933
15 6EGU 43Y 2.7933
16 4OUC 5ID 2.7933
17 3WQM B29 2.7933
18 5HWV MBN 3.07692
19 4NTO 1PW 3.35196
20 3KN5 ANP 3.35196
21 4TV1 36M 3.35196
22 2OBM ADP 3.35196
23 1XX6 ADP 3.35196
24 4RL4 PPV 3.35196
25 3W68 4PT 3.35196
26 2BO4 FLC 3.35196
27 3L6R MLI 3.35196
28 4UP3 NDP 3.35196
29 3FIU POP 3.35196
30 4IF4 BEF 3.35196
31 5EE7 5MV 3.35196
32 1U5R ATP 3.35196
33 1O6Z NAD 3.35196
34 1BW9 PPY 3.35196
35 4WNP 3RJ 3.35196
36 1C1X HFA 3.35196
37 1NLM UD1 3.35196
38 3K5I AIR 3.47395
39 2HZL PYR 3.91061
40 4JMO JAF 3.91061
41 1VKF CIT 3.91061
42 3HWW AKG 3.91061
43 1RYD GLC 3.91061
44 5KJW 53C 3.91061
45 6HKE MLT 3.91061
46 5OVK NDP 3.91061
47 5N53 8NB 3.91061
48 2F5X ASP 3.91061
49 4F9C 0SX 3.91061
50 1XPJ TLA 3.96825
51 4UCC ZKW 4.29185
52 3ZUY TCH 4.33437
53 5AHO TLA 4.46927
54 1JGU HBC 4.46927
55 3W5J GDP 4.46927
56 3FXU TSU 4.46927
57 2Z48 A2G 4.46927
58 2Z49 AMG 4.46927
59 3C0G 3AM 4.46927
60 5AJP UDP 4.46927
61 1TE2 PGA 4.46927
62 2IYA UDP 4.46927
63 5G1X ADP 4.91228
64 4XT8 TMQ 5.02793
65 4XT8 NAP 5.02793
66 5A96 GTP 5.02793
67 4HA9 NDP 5.02793
68 5JWC 4W0 5.02793
69 1JS8 MAN MAN BMA 5.02793
70 1XJD STU 5.02793
71 2PZE ATP 5.02793
72 6F5W KG1 5.02793
73 3OFK SAH 5.02793
74 3EYK EYK 5.23256
75 5I8F ML1 5.45455
76 6A56 LAT 5.4878
77 4XFR CIT 5.58659
78 1T9D P22 5.58659
79 2WQN ADP 5.58659
80 2J5V PCA 5.58659
81 3KCC CMP 5.58659
82 4PPF FLC 5.58659
83 4C2W ANP 5.58659
84 2QGI UDP 5.58659
85 3HMO STU 5.58659
86 5WKC TP9 5.58659
87 1YBH P22 5.58659
88 4AVB CMP 5.58659
89 6F6J SIN 5.58659
90 5FPE 3TR 5.58659
91 1U26 IHS 5.58659
92 2IYF UDP 5.58659
93 1VBO MAN MAN MAN 6.04027
94 4G86 BNT 6.14525
95 4KVL PLM 6.14525
96 1NW4 IMH 6.14525
97 4YJ1 ADP 6.14525
98 5OBU ANP 6.14525
99 1DTL BEP 6.21118
100 2EFX NFA 6.70391
101 2VZ6 FEF 6.70391
102 4B5W PYR 6.70391
103 4DC2 ADE 6.70391
104 6BK3 UDP 6.70391
105 2NZU BG6 6.81818
106 4XCP PLM 7.05882
107 2A19 ANP 7.26257
108 3B6C SDN 7.26257
109 6FXR UDP 7.26257
110 2ACV UDP 7.26257
111 3QFU ADP 7.26257
112 6ACS CIT 7.82123
113 1Q19 SSC 7.82123
114 3A06 NDP 7.82123
115 4X1T UDP 7.82123
116 2J0B UDP 8.37989
117 5B0I BOG 8.37989
118 5E5U MLI 8.93855
119 1BYG STU 8.93855
120 3I53 SAH 8.93855
121 5LVP ATP 8.93855
122 43CA NPO 9.40171
123 5FJJ MAN 9.49721
124 4BFM ANP 9.49721
125 3OF1 CMP 10.0559
126 4MRP GSH 10.0559
127 1PIG BGC 10.6145
128 5W7B MYR 10.6145
129 5Z7B VNL 10.6145
130 5WPJ NDP 10.6145
131 2BS5 BGC GAL FUC 11.1111
132 1KJ8 GAR 11.1732
133 2W5T GP9 11.1732
134 2CDU ADP 11.1732
135 4FHT DHB 11.465
136 5NM7 GLY 11.7318
137 3ITJ CIT 11.7318
138 1VKJ A3P 11.7318
139 5A7Y SAH 11.7318
140 1RJW ETF 12.2905
141 3A16 PXO 12.2905
142 1GPM CIT 12.8492
143 5URY PAM 13.0137
144 3TL1 JRO 13.8365
145 2AWN ADP 13.9665
146 5LX9 OLB 13.9665
147 2Y69 CHD 14.7287
148 4USI AKG 14.9351
149 4O08 PO6 15.0838
150 5AJU RP5 15.0838
151 4WBD CIT 15.0838
152 2CE7 ADP 15.0838
153 5F7J ADE 16.2011
154 2G36 TRP 16.2011
155 1JJ7 ADP 17.3184
156 2D7I UDP 17.3184
157 1GXU 2HP 17.5824
158 5Z84 CHD 18.3673
159 5ZCO CHD 18.3673
160 3B8I OXL 18.9944
161 1YQT ADP 23.4637
162 6G33 5ID 24.0223
163 5DXV NAP 37.8205
164 3NRR D16 39.1061
165 3NRR NAP 39.1061
166 4EIL FOL 39.6648
167 4EIL NDP 39.6648
Pocket No.: 3; Query (leader) PDB : 4KM2; Ligand: TOP; Similar sites found with APoc: 53
This union binding pocket(no: 3) in the query (biounit: 4km2.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 2RDK MAN MAN None
2 1LSS NAD None
3 3EGI ADP 1.67598
4 5ZI9 FLC 1.67598
5 5HWK BEZ 2.23464
6 5CKS GAL 2.23464
7 1UAY ADN 2.7933
8 3PIJ FRU 2.7933
9 3FIU POP 3.35196
10 1G6H ADP 3.35196
11 4U00 ADP 3.35196
12 1T10 F6P 3.91061
13 1XPJ TLA 3.96825
14 3B6R CRN 4.46927
15 1U25 IHS 4.46927
16 5WXK TYD 4.46927
17 3PUN FUC GAL NDG FUC 4.46927
18 3FGZ BEF 4.6875
19 3GXW SIN 4.85437
20 3PMA SCR 5.02793
21 2W68 SIA GAL BGC 5.02793
22 4WZ6 ATP 5.02793
23 2XFE GAL GAL 5.35714
24 1T9D P22 5.58659
25 3HRD NIO 6.14525
26 3CV2 COA 6.14525
27 3QMN A3P 6.14525
28 3K56 IS3 6.14525
29 1W0O SIA 6.70391
30 5LY1 PPI 6.70391
31 4DDY DN6 6.70391
32 2NZU BG6 6.81818
33 5HV7 RBL 7.26257
34 5T96 79J 7.60234
35 1PJS NAD 7.82123
36 5XHA FRU 8.93855
37 2RI1 GLP 9.3617
38 5FJJ MAN 9.49721
39 1D2E GDP 9.49721
40 4CQM NAP 9.49721
41 2D5X L35 9.92908
42 6B3P GLC GLC GLC GLC 11.1732
43 5LJW ANP 11.1732
44 4NS3 NAD 11.7318
45 4OKD GLC GLC GLC 12.8492
46 3LQV ADE 13.0435
47 1PFK ADP 13.4078
48 4O08 PO6 15.0838
49 5JCM NAD 15.6425
50 5F7J ADE 16.2011
51 4BGB ADP 17.3184
52 1GXU 2HP 17.5824
53 3AB4 THR 20.1117
Pocket No.: 4; Query (leader) PDB : 4KM2; Ligand: ATR; Similar sites found with APoc: 55
This union binding pocket(no: 4) in the query (biounit: 4km2.bio2) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 2RDK MAN MAN None
2 1LSS NAD None
3 3EGI ADP 1.67598
4 5ZI9 FLC 1.67598
5 5CKS GAL 2.23464
6 5HWK BEZ 2.23464
7 1UAY ADN 2.7933
8 3PIJ FRU 2.7933
9 1NXJ TLA 3.35196
10 1G6H ADP 3.35196
11 4U00 ADP 3.35196
12 2GKS ADP 3.91061
13 1T10 F6P 3.91061
14 3B6R CRN 4.46927
15 1U25 IHS 4.46927
16 5WXK TYD 4.46927
17 3PUN FUC GAL NDG FUC 4.46927
18 3FGZ BEF 4.6875
19 3GXW SIN 4.85437
20 3PMA SCR 5.02793
21 2W68 SIA GAL BGC 5.02793
22 4WZ6 ATP 5.02793
23 2XFE GAL GAL 5.35714
24 5WKC PXD 5.58659
25 4PTN GXV 5.58659
26 3HRD NIO 6.14525
27 3CV2 COA 6.14525
28 3QMN A3P 6.14525
29 3K56 IS3 6.14525
30 1W0O SIA 6.70391
31 5LY1 PPI 6.70391
32 4DDY DN6 6.70391
33 2VOH CIT 7.00637
34 5HV7 RBL 7.26257
35 5T96 79J 7.60234
36 1PJS NAD 7.82123
37 5UXM TRP 7.82123
38 4HE2 AMP 8.93855
39 2X1E X1E 8.93855
40 5XHA FRU 8.93855
41 2RI1 GLP 9.3617
42 1D2E GDP 9.49721
43 4CQM NAP 9.49721
44 2D5X L35 9.92908
45 6B3P GLC GLC GLC GLC 11.1732
46 5LJW ANP 11.1732
47 3KVY URA 11.7318
48 4OKD GLC GLC GLC 12.8492
49 3LQV ADE 13.0435
50 1PFK ADP 13.4078
51 5JCM ISD 15.6425
52 5JCM FAD 15.6425
53 5JCM NAD 15.6425
54 4BGB ADP 17.3184
55 3AB4 THR 20.1117
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