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 12 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: 314
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 ATP 0.642857 0.971429
15 NPW 0.640777 0.860759
16 NDP 0.640777 0.894737
17 5FA 0.635294 0.971429
18 AQP 0.635294 0.971429
19 NZQ 0.634615 0.883117
20 TXP 0.634615 0.894737
21 A2D 0.62963 0.943662
22 NJP 0.628571 0.918919
23 AP5 0.626506 0.943662
24 B4P 0.626506 0.943662
25 OVE 0.625 0.930556
26 XNP 0.622642 0.871795
27 AN2 0.619048 0.957747
28 BA3 0.614458 0.943662
29 7D4 0.611765 0.90411
30 SAP 0.609195 0.918919
31 AGS 0.609195 0.918919
32 PO4 PO4 A A A A PO4 0.606383 0.928571
33 AV2 0.6 0.943662
34 V3L 0.595506 0.943662
35 ACQ 0.595506 0.944444
36 A3P 0.595238 0.971014
37 M33 0.593023 0.930556
38 NAP 0.59292 0.917808
39 TAP 0.587719 0.881579
40 ACP 0.586207 0.944444
41 NA0 0.582609 0.905405
42 3AM 0.580247 0.928571
43 AR6 0.579545 0.943662
44 APR 0.579545 0.943662
45 ANP 0.577778 0.944444
46 DG1 0.573913 0.894737
47 1DG 0.573913 0.894737
48 A 0.573171 0.942857
49 AMP 0.573171 0.942857
50 AD9 0.573034 0.944444
51 PPS 0.571429 0.871795
52 ADQ 0.568421 0.917808
53 DAT 0.568182 0.930556
54 TAT 0.56044 0.931507
55 CA0 0.556818 0.917808
56 ADX 0.556818 0.848101
57 7D5 0.555556 0.876712
58 50T 0.550562 0.930556
59 ATF 0.548387 0.931507
60 CO7 0.544715 0.781609
61 PRX 0.544444 0.866667
62 APC 0.544444 0.931507
63 3AT 0.543478 0.971429
64 AMP MG 0.541176 0.864865
65 OAD 0.540816 0.917808
66 ENP 0.540816 0.891892
67 ABM 0.534884 0.890411
68 BIS 0.53 0.906667
69 SRA 0.529412 0.891892
70 DTP 0.526882 0.930556
71 A12 0.522727 0.931507
72 AP2 0.522727 0.931507
73 ADP MG 0.522222 0.878378
74 5AL 0.521277 0.90411
75 A1R 0.520408 0.881579
76 BEF ADP 0.516484 0.855263
77 ADP BEF 0.516484 0.855263
78 00A 0.515152 0.857143
79 3OD 0.514852 0.917808
80 SRP 0.510417 0.88
81 5SV 0.510204 0.822785
82 0WD 0.508772 0.894737
83 NMN AMP PO4 0.508772 0.844156
84 AU1 0.505495 0.944444
85 ADP PO3 0.505376 0.915493
86 XYA 0.5 0.816901
87 ADN 0.5 0.816901
88 ATP MG 0.5 0.878378
89 RAB 0.5 0.816901
90 AR6 AR6 0.495327 0.890411
91 ADP BMA 0.49505 0.891892
92 8QN 0.494949 0.90411
93 OOB 0.494949 0.90411
94 DDS 0.494737 0.902778
95 AMO 0.49 0.905405
96 PAJ 0.49 0.858974
97 4AD 0.49 0.893333
98 ADV 0.489362 0.905405
99 RBY 0.489362 0.905405
100 OMR 0.486486 0.82716
101 12D 0.486239 0.804878
102 FYA 0.485437 0.878378
103 PTJ 0.485437 0.87013
104 1ZZ 0.485437 0.814815
105 DLL 0.485149 0.90411
106 AHX 0.485149 0.87013
107 MAP 0.484848 0.918919
108 ADP ALF 0.484536 0.844156
109 ALF ADP 0.484536 0.844156
110 N01 0.483051 0.878378
111 UPA 0.482143 0.881579
112 AFH 0.481481 0.858974
113 G5P 0.481481 0.894737
114 3UK 0.480392 0.891892
115 ADP VO4 0.479592 0.90411
116 VO4 ADP 0.479592 0.90411
117 ANP MG 0.479592 0.868421
118 GAP 0.479167 0.866667
119 SON 0.478261 0.905405
120 UP5 0.477477 0.893333
121 128 0.477477 0.795181
122 NAI 0.477477 0.881579
123 NAX 0.477477 0.848101
124 9SN 0.47619 0.846154
125 WAQ 0.475728 0.857143
126 LAD 0.475728 0.835443
127 PR8 0.475728 0.825
128 6AD 0.474227 0.883117
129 ITT 0.473118 0.915493
130 G3A 0.472222 0.894737
131 NB8 0.471154 0.87013
132 ME8 0.471154 0.814815
133 TXA 0.471154 0.905405
134 AP0 0.469027 0.87013
135 48N 0.468468 0.87013
136 7D7 0.468354 0.739726
137 NDO 0.467213 0.891892
138 ETB 0.466667 0.809524
139 DCA 0.466667 0.8
140 APU 0.464912 0.893333
141 TXD 0.464286 0.881579
142 6V0 0.464286 0.87013
143 GTA 0.463636 0.860759
144 A A 0.461538 0.916667
145 101 0.460674 0.876712
146 TXE 0.460177 0.881579
147 0T1 0.459016 0.8
148 COA 0.459016 0.8
149 ATP A A A 0.457944 0.902778
150 YAP 0.457944 0.868421
151 FA5 0.457944 0.88
152 139 0.456897 0.848101
153 4TC 0.45614 0.87013
154 D5M 0.455556 0.902778
155 DA 0.455556 0.902778
156 GGZ 0.455446 0.846154
157 DAL AMP 0.455446 0.878378
158 XAH 0.453704 0.814815
159 A4P 0.452174 0.819277
160 A A A 0.451923 0.878378
161 5AS 0.451613 0.755814
162 DND 0.451327 0.905405
163 NXX 0.451327 0.905405
164 5N5 0.451219 0.791667
165 PUA 0.45082 0.883117
166 4UV 0.449541 0.868421
167 COS 0.448 0.781609
168 30N 0.448 0.731183
169 AMX 0.448 0.809524
170 CAO 0.448 0.772727
171 7DD 0.446809 0.957143
172 LAQ 0.446429 0.814815
173 A4D 0.445783 0.791667
174 5CD 0.445783 0.777778
175 COD 0.445378 0.788235
176 ADJ 0.444444 0.82716
177 CMX 0.444444 0.8
178 T5A 0.444444 0.817073
179 SCO 0.444444 0.8
180 CA6 0.44186 0.708333
181 4UU 0.441441 0.868421
182 FCX 0.440945 0.772727
183 ACO 0.440945 0.772727
184 FAM 0.440945 0.781609
185 A3G 0.43956 0.773333
186 AOC 0.43956 0.794521
187 APX 0.439252 0.881579
188 MYR AMP 0.439252 0.792683
189 4UW 0.438596 0.835443
190 NMX 0.438462 0.73913
191 2VA 0.4375 0.773333
192 HAX 0.4375 0.781609
193 TYM 0.434783 0.88
194 3KK 0.434109 0.781609
195 FYN 0.434109 0.8
196 NAD 0.433333 0.90411
197 IVC 0.431818 0.790698
198 COK 0.430769 0.781609
199 MCD 0.430769 0.781609
200 OXK 0.430769 0.781609
201 SOP 0.430769 0.781609
202 EP4 0.430233 0.727273
203 JB6 0.429907 0.857143
204 YLP 0.429825 0.795181
205 6RE 0.428571 0.734177
206 CNA 0.428571 0.905405
207 CO6 0.427481 0.781609
208 1VU 0.427481 0.772727
209 CMC 0.427481 0.781609
210 A U 0.42735 0.844156
211 TYR AMP 0.427273 0.855263
212 A3D 0.42623 0.891892
213 TM1 0.425926 0.792683
214 MC4 0.425373 0.73913
215 DTA 0.425287 0.76
216 M2T 0.425287 0.708861
217 J7V 0.425197 0.809524
218 SO8 0.424242 0.763158
219 2MC 0.424242 0.747253
220 CAJ 0.424242 0.781609
221 VRT 0.424242 0.74359
222 SCD 0.424242 0.8
223 G5A 0.424242 0.755814
224 5X8 0.42268 0.736842
225 ALF ADP 3PG 0.422414 0.8125
226 LA8 ALF 3PG 0.422414 0.8125
227 CA8 0.422222 0.708333
228 A1S 0.421053 0.781609
229 MLC 0.421053 0.781609
230 BCO 0.421053 0.781609
231 1HE 0.421053 0.764045
232 3HC 0.421053 0.790698
233 MTA 0.420455 0.746667
234 5AD 0.419753 0.742857
235 AS 0.419355 0.855263
236 YLB 0.418803 0.795181
237 YLC 0.418803 0.814815
238 COO 0.41791 0.781609
239 CAA 0.41791 0.790698
240 MCA 0.41791 0.772727
241 YE1 0.41791 0.790698
242 ACK 0.417582 0.885714
243 ZAS 0.417582 0.74026
244 QQY 0.417582 0.837838
245 103 0.417582 0.835616
246 A3S 0.416667 0.783784
247 Y3J 0.416667 0.722222
248 7MD 0.415929 0.8375
249 2CP 0.414815 0.772727
250 SCA 0.414815 0.781609
251 ZDA 0.414141 0.863014
252 TSB 0.413462 0.795181
253 NAE 0.412698 0.868421
254 IOT 0.411765 0.807229
255 HGG 0.411765 0.781609
256 IRC 0.411765 0.790698
257 A5A 0.411765 0.783133
258 2KQ 0.411765 0.764045
259 BYC 0.411765 0.781609
260 1GZ 0.411765 0.772727
261 3AD 0.411765 0.802817
262 COW 0.411765 0.772727
263 COF 0.411765 0.764045
264 3CP 0.411765 0.781609
265 3DH 0.411111 0.746667
266 EAD 0.410853 0.848101
267 AMP DBH 0.410714 0.866667
268 CO8 0.410072 0.764045
269 S0N 0.410072 0.781609
270 1CZ 0.410072 0.772727
271 BTX 0.409836 0.817073
272 NAQ 0.409449 0.846154
273 BCA 0.408759 0.772727
274 4CA 0.408759 0.772727
275 FAQ 0.408759 0.781609
276 AHZ 0.408696 0.792683
277 NEC 0.408602 0.743243
278 UOQ 0.408451 0.764045
279 NHW 0.408451 0.764045
280 NHM 0.408451 0.764045
281 YLA 0.408333 0.795181
282 A3T 0.408163 0.794521
283 SSA 0.407767 0.776471
284 ST9 0.407143 0.764045
285 62F 0.407143 0.8375
286 DCC 0.407143 0.764045
287 UCC 0.407143 0.764045
288 MYA 0.407143 0.764045
289 MFK 0.407143 0.764045
290 5F9 0.407143 0.764045
291 QQX 0.406593 0.826667
292 ZID 0.40625 0.891892
293 HXC 0.405797 0.764045
294 GRA 0.405797 0.781609
295 LPA AMP 0.405172 0.792683
296 AYB 0.404959 0.785714
297 0ET 0.404255 0.764045
298 J7C 0.404255 0.74359
299 7DT 0.40404 0.957143
300 54H 0.403846 0.764706
301 VMS 0.403846 0.764706
302 52H 0.403846 0.755814
303 ANZ 0.403509 0.820513
304 PAX 0.403101 0.82716
305 TGC 0.402878 0.772727
306 5CA 0.4 0.776471
307 CCQ 0.4 0.747253
308 2NE 0.4 0.764045
309 S4M 0.4 0.643678
310 G3D 0.4 0.905405
311 CIC 0.4 0.781609
312 NVA 2AD 0.4 0.763158
313 53H 0.4 0.755814
314 TAD 0.4 0.858974
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 53I 0.4 0.707692
8 53J 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: 34
This union binding pocket(no: 1) in the query (biounit: 4km2.bio1) has 39 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2F2U M77 0.001304 0.482 2.7933
2 5EE7 5MV 0.04614 0.411 3.35196
3 1BW9 PPY 0.03658 0.40002 3.35196
4 4JMO JAF 0.01811 0.42674 3.91061
5 1RYD GLC 0.0253 0.42361 3.91061
6 2F5X ASP 0.04749 0.40796 3.91061
7 2C04 GCP 0.02525 0.40181 3.91061
8 4UCC ZKW 0.01329 0.4304 4.29185
9 5AJP UDP 0.02365 0.40627 4.46927
10 5G1X ADP 0.01848 0.41152 4.91228
11 4HA9 NDP 0.0000008454 0.45598 5.02793
12 5JWC 4W0 0.01109 0.4338 5.02793
13 1JS8 MAN MAN BMA 0.03554 0.42345 5.02793
14 2X1L ADN 0.01302 0.42247 5.02793
15 1XJD STU 0.009896 0.41795 5.02793
16 4XFR CIT 0.002924 0.47809 5.58659
17 1M2Z BOG 0.006717 0.45527 5.58659
18 2WQN ADP 0.008504 0.43561 5.58659
19 2J5V PCA 0.04307 0.42788 5.58659
20 4PPF FLC 0.03594 0.42654 5.58659
21 3HMO STU 0.01063 0.42322 5.58659
22 5TME UDP 0.00278 0.46498 6.70391
23 2VZ6 FEF 0.005599 0.44482 6.70391
24 5E5U MLI 0.005878 0.46422 8.93855
25 3OF1 CMP 0.01324 0.42979 10.0559
26 5GWE GWM 0.03712 0.41 11.1732
27 2W5T GP9 0.04362 0.40621 11.1732
28 5A7Y SAH 0.04211 0.40704 11.7318
29 3TL1 JRO 0.02614 0.4223 13.8365
30 5DXV NAP 0.0000000002146 0.54117 37.8205
31 3NRR D16 0.000000000005714 0.71211 39.1061
32 3NRR NAP 0.00000000004396 0.67282 39.1061
33 4EIL NDP 0.00000001084 0.53645 39.6648
34 4EIL FOL 0.0000002089 0.42544 39.6648
Pocket No.: 2; Query (leader) PDB : 4KM2; Ligand: ATR; Similar sites found: 38
This union binding pocket(no: 2) in the query (biounit: 4km2.bio1) has 38 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2F2U M77 0.001239 0.482 2.7933
2 4RL4 PPV 0.0427 0.42437 3.35196
3 3FIU POP 0.04642 0.41371 3.35196
4 5EE7 5MV 0.0445 0.411 3.35196
5 4WNP 3RJ 0.02776 0.4051 3.35196
6 1C1X HFA 0.03264 0.40487 3.35196
7 4JMO JAF 0.01736 0.42674 3.91061
8 5N53 8NB 0.04892 0.40849 3.91061
9 2F5X ASP 0.04572 0.40796 3.91061
10 2C04 GCP 0.02411 0.40181 3.91061
11 4UCC ZKW 0.01283 0.4304 4.29185
12 5AJP UDP 0.02025 0.40859 4.46927
13 5G1X ADP 0.01764 0.41152 4.91228
14 4HA9 NDP 0.0000007999 0.46136 5.02793
15 1JS8 MAN MAN BMA 0.0344 0.42345 5.02793
16 1XJD STU 0.00941 0.41795 5.02793
17 3OFK SAH 0.02012 0.40557 5.02793
18 4XFR CIT 0.002801 0.47809 5.58659
19 1T9D P22 0.01147 0.4409 5.58659
20 2WQN ADP 0.008115 0.43561 5.58659
21 2J5V PCA 0.04166 0.42788 5.58659
22 4PPF FLC 0.03471 0.42654 5.58659
23 5TME UDP 0.002647 0.46498 6.70391
24 2VZ6 FEF 0.005336 0.44482 6.70391
25 5E5U MLI 0.005671 0.46422 8.93855
26 5FJJ MAN 0.01883 0.43134 9.49721
27 3OF1 CMP 0.01715 0.42295 10.0559
28 5JBQ GDP 0.04634 0.40035 10.0559
29 2W5T GP9 0.04233 0.40599 11.1732
30 5A7Y SAH 0.04552 0.40076 11.7318
31 3TL1 JRO 0.02333 0.42406 13.8365
32 5F7J ADE 0.008608 0.45044 16.2011
33 1GXU 2HP 0.03602 0.41787 17.5824
34 5DXV NAP 0.0000000001915 0.54993 37.8205
35 3NRR D16 0.0000000000241 0.69596 39.1061
36 3NRR NAP 0.00000000005915 0.67419 39.1061
37 4EIL NDP 0.000000009713 0.54431 39.6648
38 4EIL FOL 0.0000004467 0.42084 39.6648
Pocket No.: 3; Query (leader) PDB : 4KM2; Ligand: TOP; Similar sites found: 19
This union binding pocket(no: 3) in the query (biounit: 4km2.bio2) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2RDK MAN MAN 0.02767 0.41254 None
2 5HWK BEZ 0.02992 0.41449 2.23464
3 3PIJ FRU 0.02551 0.41443 2.7933
4 3FIU POP 0.03651 0.41296 3.35196
5 5N53 8NB 0.04522 0.40273 3.91061
6 3B6R CRN 0.02491 0.42718 4.46927
7 3GXW SIN 0.0144 0.40629 4.85437
8 1T9D P22 0.01091 0.43416 5.58659
9 3CV2 COA 0.02799 0.41531 6.14525
10 5MX4 HPA 0.04475 0.40525 6.70391
11 5T96 79J 0.02654 0.40725 7.60234
12 5FJJ MAN 0.01319 0.42154 9.49721
13 4OKD GLC GLC GLC 0.04256 0.40129 12.8492
14 3LQV ADE 0.01464 0.42677 13.0435
15 5JCM NAD 0.0127 0.40584 15.6425
16 5JCM ISD 0.0163 0.4013 15.6425
17 5JCM FAD 0.01576 0.4013 15.6425
18 5F7J ADE 0.009028 0.44055 16.2011
19 1GXU 2HP 0.02643 0.42118 17.5824
Pocket No.: 4; Query (leader) PDB : 4KM2; Ligand: ATR; Similar sites found: 14
This union binding pocket(no: 4) in the query (biounit: 4km2.bio2) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2RDK MAN MAN 0.02627 0.41254 None
2 5HWK BEZ 0.04779 0.40172 2.23464
3 3PIJ FRU 0.02422 0.41443 2.7933
4 3B6R CRN 0.02385 0.42718 4.46927
5 3GXW SIN 0.01381 0.40629 4.85437
6 3CV2 COA 0.02669 0.41531 6.14525
7 5MX4 HPA 0.0427 0.40525 6.70391
8 2VOH CIT 0.0467 0.4092 7.00637
9 5T96 79J 0.02531 0.40725 7.60234
10 4OKD GLC GLC GLC 0.0406 0.40129 12.8492
11 3LQV ADE 0.01398 0.42677 13.0435
12 5JCM ISD 0.01582 0.40392 15.6425
13 5JCM FAD 0.01531 0.40392 15.6425
14 5JCM NAD 0.01602 0.4037 15.6425
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