Receptor
PDB id Resolution Class Description Source Keywords
1C3O 2.1 Å EC: 6.3.5.5 CRYSTAL STRUCTURE OF THE CARBAMOYL PHOSPHATE SYNTHETASE: SMA MUTANT C269S WITH BOUND GLUTAMINE ESCHERICHIA COLI AMIDOTRANSFERASE MICHAELIS COMPLEX ATP-GRASP LIGASE
Ref.: THE SMALL SUBUNIT OF CARBAMOYL PHOSPHATE SYNTHETASE SNAPSHOTS ALONG THE REACTION PATHWAY. BIOCHEMISTRY V. 38 16158 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ADP A:4000;
A:4007;
C:4023;
C:4029;
E:4045;
E:4051;
G:4068;
G:4074;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
427.201 C10 H15 N5 O10 P2 c1nc(...
CL A:4015;
A:4016;
A:4017;
B:4018;
C:4037;
C:4038;
C:4039;
D:4040;
E:4059;
E:4060;
E:4061;
F:4062;
G:4082;
G:4083;
G:4084;
H:4085;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
GLN A:4013;
B:4012;
C:4035;
D:4034;
E:4057;
F:4056;
G:4080;
H:4079;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
146.144 C5 H10 N2 O3 C(CC(...
K A:4003;
A:4004;
A:4009;
A:4010;
A:4020;
A:4021;
A:4022;
B:4019;
C:4026;
C:4027;
C:4031;
C:4032;
C:4042;
C:4043;
C:4044;
D:4041;
E:4048;
E:4049;
E:4053;
E:4054;
E:4064;
E:4065;
E:4066;
F:4063;
G:4071;
G:4072;
G:4076;
G:4077;
G:4087;
G:4088;
G:4089;
H:4086;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
39.098 K [K+]
MN A:4001;
A:4002;
A:4008;
C:4024;
C:4025;
C:4030;
E:4046;
E:4047;
E:4052;
G:4069;
G:4070;
G:4075;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
54.938 Mn [Mn+2...
NET A:4014;
C:4036;
E:4058;
G:4081;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
130.251 C8 H20 N CC[N+...
ORN A:4011;
C:4033;
E:4055;
G:4078;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
132.161 C5 H12 N2 O2 C(CC(...
PO4 A:4006;
C:4028;
E:4050;
E:4067;
G:4073;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1T36 2.1 Å EC: 6.3.5.5 CRYSTAL STRUCTURE OF E. COLI CARBAMOYL PHOSPHATE SYNTHETASE SUBUNIT MUTANT C248D COMPLEXED WITH URIDINE 5'-MONOPHOSPHAT ESCHERICHIA COLI CHANNELING PYRIMIDINE BIOSYNTHESIS ARGININE BIOSYNTHESIS
Ref.: LONG-RANGE ALLOSTERIC TRANSITIONS IN CARBAMOYL PHOS SYNTHETASE. PROTEIN SCI. V. 13 2398 2004
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1A9X - ORN C5 H12 N2 O2 C(CC(C(=O)....
2 1JDB - GLN C5 H10 N2 O3 C(CC(=O)N)....
3 1CE8 - IMP C10 H13 N4 O8 P c1nc2c(n1C....
4 1CS0 - ORN C5 H12 N2 O2 C(CC(C(=O)....
5 1C30 - ORN C5 H12 N2 O2 C(CC(C(=O)....
6 1C3O - GLN C5 H10 N2 O3 C(CC(=O)N)....
7 1M6V - ORN C5 H12 N2 O2 C(CC(C(=O)....
8 1BXR - ORN C5 H12 N2 O2 C(CC(C(=O)....
9 1KEE - ORN C5 H12 N2 O2 C(CC(C(=O)....
10 1T36 Kd = 9 uM U C9 H13 N2 O9 P C1=CN(C(=O....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1A9X - ORN C5 H12 N2 O2 C(CC(C(=O)....
2 1JDB - GLN C5 H10 N2 O3 C(CC(=O)N)....
3 1CE8 - IMP C10 H13 N4 O8 P c1nc2c(n1C....
4 1CS0 - ORN C5 H12 N2 O2 C(CC(C(=O)....
5 1C30 - ORN C5 H12 N2 O2 C(CC(C(=O)....
6 1C3O - GLN C5 H10 N2 O3 C(CC(=O)N)....
7 1M6V - ORN C5 H12 N2 O2 C(CC(C(=O)....
8 1BXR - ORN C5 H12 N2 O2 C(CC(C(=O)....
9 1KEE - ORN C5 H12 N2 O2 C(CC(C(=O)....
10 1T36 Kd = 9 uM U C9 H13 N2 O9 P C1=CN(C(=O....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1A9X - ORN C5 H12 N2 O2 C(CC(C(=O)....
2 1JDB - GLN C5 H10 N2 O3 C(CC(=O)N)....
3 1CE8 - IMP C10 H13 N4 O8 P c1nc2c(n1C....
4 1CS0 - ORN C5 H12 N2 O2 C(CC(C(=O)....
5 1C30 - ORN C5 H12 N2 O2 C(CC(C(=O)....
6 1C3O - GLN C5 H10 N2 O3 C(CC(=O)N)....
7 1M6V - ORN C5 H12 N2 O2 C(CC(C(=O)....
8 1BXR - ORN C5 H12 N2 O2 C(CC(C(=O)....
9 1KEE - ORN C5 H12 N2 O2 C(CC(C(=O)....
10 1T36 Kd = 9 uM U C9 H13 N2 O9 P C1=CN(C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ADP; Similar ligands found: 382
No: Ligand ECFP6 Tc MDL keys Tc
1 ADP 1 1
2 ATP 0.9 1
3 A2D 0.895522 0.971831
4 5FA 0.887324 1
5 AQP 0.887324 1
6 B4P 0.884058 0.971831
7 AP5 0.884058 0.971831
8 BA3 0.869565 0.971831
9 M33 0.833333 0.958333
10 ACQ 0.826667 0.972222
11 A 0.823529 0.971429
12 AMP 0.823529 0.971429
13 ACP 0.821918 0.972222
14 AR6 0.810811 0.971831
15 APR 0.810811 0.971831
16 ANP 0.802632 0.972222
17 AD9 0.8 0.972222
18 AGS 0.8 0.945946
19 SAP 0.8 0.945946
20 ADX 0.783784 0.873418
21 CA0 0.783784 0.945205
22 TAT 0.779221 0.958904
23 AMP MG 0.774648 0.891892
24 50T 0.773333 0.958333
25 ABM 0.763889 0.917808
26 PRX 0.763158 0.893333
27 APC 0.763158 0.958904
28 ATF 0.759494 0.958904
29 A22 0.753086 0.985915
30 AP2 0.743243 0.958904
31 A12 0.743243 0.958904
32 ADP MG 0.736842 0.905405
33 SRA 0.736111 0.918919
34 ADQ 0.73494 0.945205
35 25L 0.732558 0.985915
36 ADP BEF 0.727273 0.881579
37 BEF ADP 0.727273 0.881579
38 5AL 0.725 0.931507
39 2A5 0.717949 0.918919
40 A1R 0.714286 0.907895
41 AU1 0.714286 0.972222
42 ADP PO3 0.708861 0.943662
43 PAP 0.708861 0.985714
44 ATR 0.708861 0.971429
45 SRP 0.707317 0.906667
46 25A 0.702381 0.971831
47 ATP MG 0.7 0.905405
48 OAD 0.697674 0.945205
49 ADV 0.6875 0.932432
50 RBY 0.6875 0.932432
51 00A 0.686047 0.883117
52 BIS 0.681818 0.933333
53 3OD 0.681818 0.945205
54 ADP ALF 0.674699 0.87013
55 ALF ADP 0.674699 0.87013
56 AMO 0.674419 0.932432
57 4AD 0.674419 0.92
58 PAJ 0.674419 0.884615
59 GAP 0.670732 0.893333
60 MAP 0.670588 0.945946
61 ADP VO4 0.666667 0.931507
62 DLL 0.666667 0.931507
63 AHX 0.666667 0.896104
64 ANP MG 0.666667 0.894737
65 PTJ 0.662921 0.896104
66 SON 0.658228 0.932432
67 PR8 0.651685 0.85
68 LAD 0.651685 0.860759
69 ITT 0.65 0.943662
70 G5P 0.648936 0.921053
71 XYA 0.647059 0.84507
72 RAB 0.647059 0.84507
73 ADN 0.647059 0.84507
74 NB8 0.644444 0.896104
75 ME8 0.644444 0.839506
76 FYA 0.644444 0.905405
77 TXA 0.644444 0.932432
78 1ZZ 0.644444 0.839506
79 6AD 0.642857 0.909091
80 ADP BMA 0.640449 0.918919
81 G3A 0.638298 0.921053
82 DAL AMP 0.632184 0.905405
83 AFH 0.631579 0.884615
84 GTA 0.625 0.886076
85 FA5 0.623656 0.906667
86 YAP 0.623656 0.894737
87 UP5 0.622449 0.92
88 XAH 0.617021 0.839506
89 AV2 0.616279 0.917808
90 AOC 0.615385 0.821918
91 NAI 0.606061 0.907895
92 DND 0.606061 0.932432
93 TXD 0.606061 0.907895
94 NAX 0.606061 0.873418
95 NXX 0.606061 0.932432
96 5N5 0.605634 0.819444
97 5AS 0.604938 0.77907
98 A4P 0.60396 0.843373
99 DAT 0.60241 0.905405
100 A2R 0.602273 0.985915
101 5CD 0.597222 0.805556
102 A4D 0.597222 0.819444
103 4TC 0.594059 0.896104
104 AP0 0.594059 0.896104
105 A3P 0.592593 0.971429
106 139 0.592233 0.873418
107 T5A 0.592233 0.841463
108 ATP A A A 0.589474 0.930556
109 LAQ 0.585859 0.839506
110 MYR AMP 0.585106 0.817073
111 YLP 0.58 0.819277
112 UPA 0.578431 0.907895
113 ADJ 0.576923 0.851852
114 3AM 0.576923 0.929577
115 COD 0.575472 0.811765
116 NAD 0.575472 0.931507
117 3AT 0.574713 0.971831
118 EP4 0.573333 0.753247
119 A2P 0.573171 0.957143
120 CNA 0.571429 0.932432
121 TYM 0.568627 0.906667
122 PPS 0.568182 0.873418
123 M2T 0.565789 0.734177
124 DTA 0.565789 0.786667
125 AR6 AR6 0.565657 0.917808
126 A3D 0.564815 0.918919
127 3DH 0.564103 0.773333
128 G5A 0.563218 0.77907
129 YLB 0.563107 0.819277
130 YLC 0.563107 0.839506
131 AMP DBH 0.561224 0.893333
132 MTA 0.558442 0.773333
133 DTP 0.556818 0.905405
134 AHZ 0.554455 0.817073
135 NA7 0.553191 0.958904
136 IOT 0.552381 0.831325
137 ZAS 0.55 0.766234
138 7MD 0.55 0.8625
139 IMO 0.548781 0.929577
140 YLA 0.54717 0.819277
141 NAE 0.544643 0.894737
142 TAD 0.544554 0.884615
143 A5A 0.544444 0.807229
144 2AM 0.544304 0.943662
145 TSB 0.543478 0.819277
146 AYB 0.542056 0.809524
147 NAQ 0.539823 0.871795
148 V3L 0.539326 0.971831
149 AF3 ADP 3PG 0.538462 0.8375
150 ALF ADP 3PG 0.538462 0.8375
151 LA8 ALF 3PG 0.538462 0.8375
152 SSA 0.538462 0.8
153 ZID 0.535088 0.918919
154 LPA AMP 0.533981 0.817073
155 54H 0.532609 0.788235
156 52H 0.532609 0.77907
157 VMS 0.532609 0.788235
158 BTX 0.53211 0.841463
159 A3N 0.53012 0.786667
160 BT5 0.527273 0.831325
161 5CA 0.526882 0.8
162 53H 0.526882 0.77907
163 ARU 0.526316 0.860759
164 EAD 0.525862 0.873418
165 RGT 0.525253 0.958904
166 OVE 0.52439 0.905405
167 S4M 0.52381 0.666667
168 GDP 0.522222 0.92
169 DDS 0.522222 0.878378
170 AVV 0.521277 0.896104
171 NDE 0.521008 0.932432
172 7MC 0.518868 0.841463
173 DSH 0.518072 0.725
174 MAO 0.517647 0.759036
175 NSS 0.515789 0.8
176 DSZ 0.515789 0.8
177 LSS 0.515789 0.761364
178 P5A 0.515464 0.744444
179 DZD 0.513514 0.884615
180 NVA LMS 0.510417 0.761364
181 12D 0.509615 0.785714
182 NAD IBO 0.509091 0.87013
183 M24 0.508772 0.85
184 YLY 0.508772 0.809524
185 P1H 0.508333 0.851852
186 5AD 0.506849 0.746479
187 LEU LMS 0.505155 0.761364
188 4TA 0.504505 0.807229
189 G A A A 0.504505 0.871795
190 NAJ PZO 0.504425 0.848101
191 NDC 0.5 0.871795
192 128 0.5 0.776471
193 A3G 0.5 0.8
194 KAA 0.5 0.752809
195 GSU 0.5 0.77907
196 N0B 0.495726 0.819277
197 NJP 0.495495 0.945946
198 ODP 0.495495 0.909091
199 2SA 0.494624 0.932432
200 6C6 0.494505 0.881579
201 SFG 0.494382 0.75
202 0WD 0.491071 0.921053
203 YSA 0.490196 0.77907
204 PO4 PO4 A A A A PO4 0.489796 0.902778
205 SAM 0.48913 0.690476
206 6IA 0.48913 0.8375
207 A7D 0.488636 0.776316
208 6FA 0.488 0.841463
209 FB0 0.487805 0.804598
210 NAJ PYZ 0.487179 0.85
211 A5D 0.483516 0.786667
212 IDP 0.483516 0.918919
213 SA8 0.483516 0.707317
214 PGS 0.483146 0.883117
215 MHZ 0.483146 0.697674
216 NEC 0.482353 0.746667
217 D5M 0.482353 0.878378
218 DA 0.482353 0.878378
219 NIA 0.481928 0.822785
220 FAD 0.480315 0.851852
221 FAS 0.480315 0.851852
222 FDA 0.48 0.833333
223 N6P 0.479592 0.915493
224 GGZ 0.479167 0.825
225 SAI 0.478261 0.734177
226 SAH 0.478261 0.74359
227 NDP 0.477477 0.921053
228 NPW 0.477477 0.886076
229 AAM 0.476744 0.971429
230 C2R 0.47561 0.90411
231 AMZ 0.47561 0.916667
232 A A A 0.474747 0.905405
233 GTP 0.473684 0.92
234 SMM 0.473684 0.686047
235 TXP 0.473214 0.921053
236 NZQ 0.473214 0.909091
237 A3S 0.47191 0.810811
238 AMP NAD 0.470588 0.881579
239 SFD 0.46875 0.734043
240 AIR 0.468354 0.901408
241 EEM 0.468085 0.690476
242 AAT 0.468085 0.707317
243 J7V 0.466667 0.833333
244 Z5A 0.466667 0.77907
245 FAY 0.462121 0.8625
246 ETB 0.461538 0.833333
247 A3T 0.461538 0.821918
248 DCA 0.461538 0.823529
249 A6D 0.46 0.722892
250 A U 0.459459 0.87013
251 6K6 0.459184 0.930556
252 GEK 0.459184 0.7375
253 RFL 0.458647 0.821429
254 NAP 0.458333 0.945205
255 S7M 0.458333 0.690476
256 WSA 0.454545 0.788235
257 TAP 0.454545 0.907895
258 FNK 0.454545 0.804598
259 COA 0.453782 0.823529
260 101 0.453488 0.878378
261 NA0 0.45082 0.932432
262 PA7 0.449438 0.708861
263 7RP 0.448276 0.928571
264 GP3 0.446809 0.921053
265 TM1 0.446602 0.77381
266 APU 0.446429 0.894737
267 PUA 0.445378 0.884615
268 V1N 0.443396 0.917808
269 7RA 0.443182 0.957747
270 AMX 0.442623 0.833333
271 COS 0.442623 0.804598
272 CAO 0.442623 0.795455
273 30N 0.442623 0.752688
274 QQY 0.44186 0.815789
275 ACK 0.44186 0.861111
276 0UM 0.44 0.698795
277 NHD 0.439655 0.905405
278 SCO 0.439024 0.823529
279 CMX 0.439024 0.823529
280 GCP 0.438776 0.896104
281 8BR 0.438202 0.906667
282 3AD 0.4375 0.805556
283 GNH 0.4375 0.907895
284 FAM 0.435484 0.804598
285 FCX 0.435484 0.795455
286 ACO 0.435484 0.795455
287 GNP 0.434343 0.896104
288 NMX 0.433071 0.76087
289 MGP 0.43299 0.884615
290 PLP AAD 0.432203 0.741573
291 26A 0.432099 0.763158
292 HAX 0.432 0.804598
293 K15 0.431373 0.682353
294 1DG 0.430894 0.921053
295 DG1 0.430894 0.921053
296 QQX 0.430233 0.805195
297 2VA 0.430108 0.8
298 2MC 0.429688 0.769231
299 FYN 0.428571 0.823529
300 P5F 0.428571 0.823529
301 U G A 0.427481 0.839506
302 RMB 0.426966 0.873239
303 FAI 0.426966 0.916667
304 1RB 0.425287 0.885714
305 SOP 0.425197 0.804598
306 OXK 0.425197 0.804598
307 COK 0.425197 0.804598
308 MCD 0.425197 0.804598
309 CA6 0.425197 0.729167
310 G1R 0.424242 0.907895
311 CC5 0.423077 0.816901
312 NOS 0.423077 0.791667
313 F2N 0.422535 0.813953
314 ANZ 0.422018 0.8
315 CMC 0.421875 0.804598
316 CO6 0.421875 0.804598
317 1VU 0.421875 0.795455
318 GDC 0.420561 0.884615
319 GDD 0.420561 0.884615
320 GKE 0.420561 0.884615
321 NFD 0.420168 0.883117
322 GSP 0.42 0.873418
323 D3Y 0.42 0.789474
324 MC4 0.419847 0.76087
325 3L1 0.419753 0.773333
326 3D1 0.419753 0.773333
327 FA9 0.41958 0.864198
328 G 0.419355 0.906667
329 5GP 0.419355 0.906667
330 SCD 0.418605 0.823529
331 CAJ 0.418605 0.804598
332 CMP 0.417582 0.901408
333 2BA 0.417582 0.915493
334 N01 0.416667 0.905405
335 MLC 0.415385 0.804598
336 3HC 0.415385 0.813953
337 1HE 0.415385 0.786517
338 NMN AMP PO4 0.415254 0.87013
339 2FA 0.414634 0.813333
340 MGO 0.414141 0.860759
341 3NZ 0.413462 0.782051
342 YE1 0.412214 0.813953
343 MCA 0.412214 0.795455
344 CAA 0.412214 0.813953
345 GAV 0.411765 0.884615
346 JLN 0.411111 0.890411
347 P2P 0.411111 0.902778
348 ZZB 0.410256 0.77381
349 CNV FAD 0.410072 0.793103
350 2CP 0.409091 0.795455
351 103 0.409091 0.837838
352 SCA 0.409091 0.804598
353 RP1 0.409091 0.842105
354 SP1 0.409091 0.842105
355 PAX 0.408 0.829268
356 FAD NBT 0.407143 0.75
357 NVA 2AD 0.40625 0.74359
358 IRC 0.406015 0.813953
359 3CP 0.406015 0.804598
360 COW 0.406015 0.795455
361 HGG 0.406015 0.804598
362 BYC 0.406015 0.804598
363 2KQ 0.406015 0.786517
364 COF 0.406015 0.786517
365 CA8 0.406015 0.729167
366 1GZ 0.406015 0.795455
367 G2P 0.405941 0.884615
368 SLU 0.404959 0.770115
369 RBZ 0.404494 0.849315
370 1CZ 0.404412 0.795455
371 FAQ 0.402985 0.804598
372 4CA 0.402985 0.795455
373 BCA 0.402985 0.795455
374 MTP 0.402439 0.730769
375 8OD 0.402062 0.945205
376 CO7 0.401515 0.804598
377 DAL FAD PER 0.401408 0.809524
378 GMV 0.4 0.896104
379 HXC 0.4 0.786517
380 ENQ 0.4 0.916667
381 G2R 0.4 0.884615
382 GRA 0.4 0.804598
Ligand no: 2; Ligand: GLN; Similar ligands found: 33
No: Ligand ECFP6 Tc MDL keys Tc
1 DGN 1 1
2 GLN 1 1
3 GLU 0.62963 0.821429
4 DGL 0.62963 0.821429
5 GGL 0.62963 0.821429
6 ONL 0.586207 0.741935
7 HGA 0.53125 0.75
8 HSE 0.518519 0.6875
9 DAB 0.518519 0.65625
10 MEQ 0.515152 0.870968
11 API 0.5 0.793103
12 HCS 0.5 0.645161
13 NVA 0.5 0.666667
14 ASN 0.481481 0.833333
15 11C 0.46875 0.793103
16 DBB 0.461538 0.62069
17 ABA 0.461538 0.62069
18 ORN 0.451613 0.677419
19 C2N 0.444444 0.6
20 NPI 0.441176 0.766667
21 NLE 0.4375 0.625
22 DAS 0.428571 0.7
23 26P 0.428571 0.71875
24 ASP 0.428571 0.7
25 3GC 0.425 0.794118
26 DLY 0.424242 0.65625
27 LYS 0.411765 0.636364
28 DHH 0.411765 0.709677
29 2NP 0.405405 0.611111
30 BGT 0.405405 0.685714
31 3O3 0.4 0.666667
32 AS2 0.4 0.75
33 ONH 0.4 0.605263
Ligand no: 3; Ligand: ORN; Similar ligands found: 50
No: Ligand ECFP6 Tc MDL keys Tc
1 ORN 1 1
2 DLY 0.714286 0.961538
3 API 0.653846 0.785714
4 DAB 0.615385 0.888889
5 NLE 0.566667 0.724138
6 2YH 0.564103 0.757576
7 11C 0.548387 0.724138
8 0TF 0.536585 0.714286
9 LYS 0.53125 0.925926
10 DHH 0.53125 0.7
11 NPI 0.515152 0.7
12 ONH 0.515152 0.735294
13 HSE 0.5 0.733333
14 2RA 0.5 0.785714
15 26P 0.5 0.65625
16 6CL 0.5 0.758621
17 CIR 0.485714 0.735294
18 HCS 0.482759 0.814815
19 NVA 0.482759 0.714286
20 MLY 0.472222 0.631579
21 MLZ 0.472222 0.757576
22 ARG 0.472222 0.757576
23 DAR 0.472222 0.757576
24 2NP 0.472222 0.6
25 2YJ 0.465116 0.714286
26 MSE 0.454545 0.636364
27 2YG 0.454545 0.714286
28 DGL 0.451613 0.689655
29 GLN 0.451613 0.677419
30 GGL 0.451613 0.689655
31 GLU 0.451613 0.689655
32 DGN 0.451613 0.677419
33 DSN 0.444444 0.689655
34 SER 0.444444 0.689655
35 DBB 0.444444 0.666667
36 ABA 0.444444 0.666667
37 ALY 0.435897 0.735294
38 ILO 0.435897 0.757576
39 HRG 0.435897 0.757576
40 AS2 0.433333 0.62069
41 CYS 0.428571 0.740741
42 C2N 0.428571 0.703704
43 DCY 0.428571 0.740741
44 EXY 0.425 0.611111
45 NOT 0.425 0.705882
46 ONL 0.424242 0.625
47 2FM 0.416667 0.677419
48 HAR 0.414634 0.625
49 MET 0.411765 0.65625
50 MED 0.411765 0.65625
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1T36; Ligand: ADP; Similar sites found: 246
This union binding pocket(no: 1) in the query (biounit: 1t36.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 3K5I ADP 7.889e-08 0.62455
2 3K5I ADP 1.482e-07 0.61259
3 3V4S ATP 1.488e-07 0.60536
4 4ME6 ADP 3.417e-05 0.56424
5 3ORQ ADP 3.608e-06 0.55205
6 3OWL 19E 7.118e-05 0.55085
7 1EHI ADP 7.589e-06 0.5439
8 3VPB ADP 2.254e-06 0.53788
9 3ETH ATP 1.835e-07 0.5375
10 3OWK 18E 0.0001211 0.53632
11 2IF8 ADP 0.0001166 0.53362
12 1AUX AGS 2.086e-05 0.53017
13 2YW2 ATP 1.341e-05 0.52714
14 2YW2 ATP 2.112e-05 0.51854
15 2ZV2 609 0.0001256 0.51798
16 1PK8 ATP 7.233e-06 0.5174
17 1PK8 ATP 7.764e-06 0.51616
18 1IOW ADP 1.025e-05 0.51293
19 1IOW PHY 1.025e-05 0.51293
20 4KWP EXX 0.0004127 0.50776
21 4LH7 1X8 0.0004884 0.50745
22 2IO8 ADP 2.057e-05 0.50374
23 4O2B ACP 6.616e-05 0.50199
24 1GSA ADP 3.305e-06 0.50184
25 1GSA ADP 3.305e-06 0.50184
26 1I7L ATP 2.591e-05 0.49961
27 1I7L ATP 2.591e-05 0.49961
28 2VQD AP2 6.457e-05 0.49734
29 3K5I AIR 2.718e-06 0.49475
30 3T7A ADP 5.12e-05 0.49472
31 2VPQ ANP 6.023e-06 0.49434
32 3I0O ADP 0.0003781 0.49413
33 3I0O ADP 0.0003781 0.49413
34 3K5I AIR 3.697e-06 0.49063
35 3VPC ADP 0.0001173 0.48134
36 1W2D ADP 0.0008428 0.47678
37 1E4E ADP 6.644e-06 0.47357
38 2PUL ACP 0.0004859 0.4727
39 2PUL ACP 0.0004859 0.4727
40 3VPD ANP 1.36e-05 0.47262
41 4GRB 0XG 0.00112 0.47063
42 4DFU QUE 0.001877 0.47036
43 1KJ8 ATP 3.678e-06 0.46705
44 1W2D ADP 0.001347 0.46663
45 3V4S ADP 6.494e-06 0.46416
46 4DFU QUE 0.001983 0.46349
47 1CM8 ANP 0.0008058 0.46248
48 1CM8 ANP 0.0008077 0.46244
49 1KJ8 GAR 4.031e-06 0.46065
50 4GYI ADP 0.001437 0.46013
51 2Q7D ANP 0.0002581 0.45848
52 4N70 2HX 0.001567 0.4583
53 4F1T H52 0.00277 0.45766
54 3RE4 TO1 0.001078 0.4566
55 4MBI 26K 0.002461 0.45357
56 2PYW ADP 0.0006773 0.45276
57 4CLJ 5P8 0.001323 0.45246
58 2B9J ADP 0.001524 0.4496
59 2Q7D ANP 0.0002822 0.44936
60 2Q7D ANP 0.0002822 0.44936
61 2J51 DKI 0.00156 0.44913
62 3BRB ADP 0.003955 0.44816
63 2PZI AXX 0.002626 0.44738
64 2PZI AXX 0.002674 0.447
65 4OH4 ANP 0.001488 0.4458
66 4F9A ADP 0.001908 0.44506
67 3AT4 CCK 0.0006908 0.44454
68 4F99 ADP 0.001959 0.44453
69 4CFU 2WC 0.002533 0.44361
70 3QBC B55 0.007585 0.44343
71 4BCN T9N 0.00318 0.44333
72 1U59 STU 0.001693 0.44325
73 4F9A ADP 0.002183 0.44234
74 1XR1 ANP 0.001442 0.44232
75 3VOT ADP 5.489e-06 0.44174
76 3VOT ADP 5.895e-06 0.44057
77 4CD0 AWJ 0.001062 0.44037
78 3BQC EMO 0.001071 0.44022
79 3RE4 TO1 0.004743 0.43935
80 4AT3 LTI 0.002742 0.43773
81 4BCQ TJF 0.006323 0.43772
82 2B9I ADP 0.002257 0.43756
83 3EYH IZA 0.002282 0.43734
84 4CNH 3U9 0.002333 0.4369
85 4OAC ADP 0.002363 0.43664
86 4N6Z 2HW 0.004362 0.43664
87 3QBC B55 0.009505 0.43636
88 4F1O ACP 0.004443 0.43625
89 2VZ6 FEF 0.004493 0.43601
90 4KBA 1QM 0.002463 0.43582
91 3GGF GVD 0.00477 0.43474
92 3BRB ADP 0.007271 0.43461
93 4BCN T9N 0.003991 0.43421
94 2VZ6 FEF 0.006334 0.43307
95 4F9C 0SX 0.003535 0.43259
96 3QBC B55 0.01103 0.43199
97 4E6Q 0NV 0.002461 0.43196
98 4FL3 ANP 0.001785 0.43071
99 3GGF GVD 0.004799 0.4304
100 3GGF GVD 0.004799 0.4304
101 2VAG V25 0.003314 0.42995
102 4AU8 Z3R 0.007402 0.42969
103 4AU8 Z3R 0.007402 0.42969
104 4CCU AWF 0.004139 0.4294
105 4KBA 1QM 0.006541 0.42806
106 2CBZ ATP 0.01129 0.42763
107 4OA2 ADP 0.003178 0.42701
108 4E4N 0NL 0.003917 0.42664
109 2RIF AMP 0.005985 0.42582
110 1IA9 ANP 0.003385 0.42578
111 3WVR AMP 5.316e-05 0.42573
112 1OBD ATP 0.007373 0.42552
113 4GW8 3RA 0.009111 0.42517
114 1TQP ATP 0.001753 0.42419
115 4E4N 0NL 0.003706 0.42403
116 4F1M ACP 0.006846 0.42304
117 2NRY STU 0.005689 0.42296
118 3E5A VX6 0.001605 0.42252
119 2Z7R STU 0.002818 0.42222
120 2AQX ATP 0.0003518 0.42203
121 4FG8 ATP 0.002867 0.4219
122 3KMW ATP 0.006097 0.42156
123 3SXS PP2 0.003519 0.42148
124 4FG8 ATP 0.003527 0.42143
125 2WU6 DKI 0.002472 0.42127
126 4AU8 Z3R 0.01114 0.42081
127 2OIC STU 0.009277 0.42064
128 3WO0 ADP 0.0001063 0.4205
129 3WO0 ALA 0.0001063 0.4205
130 2OIC STU 0.007757 0.42045
131 3PFF ADP 0.006496 0.42027
132 3PFF ADP 0.006496 0.42027
133 3EYG MI1 0.004571 0.41996
134 4E6Q 0NV 0.003856 0.41974
135 3JPV 1DR 0.01725 0.41969
136 1NJJ GET 0.01987 0.41932
137 4DCE 0JF 0.004066 0.41873
138 2NRY STU 0.007019 0.4187
139 4BCQ TJF 0.01262 0.41808
140 2NRY STU 0.00753 0.41728
141 1V0O INR 0.006376 0.41699
142 3DLS ADP 0.0001126 0.41679
143 4Q5H ANP 0.006545 0.41647
144 3TII ANP 6.241e-05 0.41619
145 3HZT J60 0.01397 0.41587
146 4E1Z 0MX 0.00339 0.41551
147 3DLS ADP 0.0001306 0.41544
148 3DLS ADP 0.0001306 0.41544
149 3DLS ADP 0.0001331 0.41502
150 3LKM AMP 0.005898 0.41501
151 4O4F ATP 0.0009214 0.4145
152 3LXN MI1 0.005078 0.4145
153 4CFU 2WC 0.01247 0.41436
154 4WHZ 3NL 0.004092 0.41421
155 4KBA 1QM 0.009069 0.41351
156 3IDB ANP 0.003865 0.41311
157 3DLS ADP 0.0001023 0.41303
158 3UDZ ADP 0.0003375 0.41278
159 2PVF ACP 0.009528 0.4125
160 3DLS ADP 9.949e-05 0.41245
161 4BTK DTQ 0.0003457 0.41238
162 4IZY 1J2 0.005695 0.41233
163 4I6H 1C8 0.008073 0.41231
164 2OIC STU 0.01378 0.41223
165 4UWH JXM 0.01161 0.41208
166 4O4F IHP 0.001386 0.41188
167 4MPO AMP 0.02532 0.41181
168 4R38 RBF 0.005882 0.41171
169 4R38 RBF 0.005882 0.41171
170 4DCE 0JF 0.00503 0.41142
171 4FOB 0US 0.004279 0.41125
172 4NFN 2KC 0.01021 0.41111
173 3DAK ANP 0.01218 0.41108
174 4BFM ANP 0.006177 0.41078
175 3ALN ANP 0.01038 0.41077
176 3DLS ADP 0.0001312 0.41051
177 4CS9 AMP 0.009634 0.41049
178 1JI0 ATP 0.02675 0.40959
179 1Z2P ACP 0.0002224 0.40957
180 1Z2P I3S 0.0002224 0.40957
181 4IVD 15T 0.006843 0.40883
182 4FOC 0UU 0.01151 0.40867
183 4IVD 15T 0.006931 0.40859
184 4F4P 0SB 0.006732 0.40832
185 3T50 FMN 0.008334 0.4083
186 1RRV TYD 0.01183 0.40811
187 4PMT 31Y 0.00845 0.40803
188 2OID ANP 0.008522 0.40786
189 2OIC STU 0.01705 0.4077
190 3DNT ATP 0.001552 0.40757
191 4X2J 3WN 0.01458 0.40735
192 4X2K 3WO 0.01458 0.40735
193 3UDZ ADP 0.0005554 0.40713
194 3UDZ ADP 0.0005554 0.40713
195 4IVC 1J6 0.00888 0.40706
196 2HGS ADP 0.001285 0.40701
197 3LQV ADE 0.02391 0.40681
198 4CNH 3U9 0.02135 0.40661
199 1U5R ATP 0.01291 0.40634
200 1Y57 MPZ 0.005597 0.40634
201 1U5R ATP 0.01291 0.40634
202 3TDV GDP 0.01118 0.40583
203 3C0I 3AM 0.006795 0.40581
204 4C58 824 0.01333 0.40569
205 2XNM WGZ 0.00357 0.40568
206 4KBA 1QM 0.01169 0.40496
207 4KBA 1QM 0.01169 0.40496
208 2PIE GLU LEU LYS TPO GLU ARG TYR 0.03773 0.40491
209 4OH4 ANP 0.0101 0.40456
210 4IVC 1J6 0.01013 0.40451
211 3HMO STU 0.01422 0.40436
212 2F2U M77 0.02404 0.40401
213 2A19 ANP 0.02418 0.40388
214 2X7I CIT 0.02426 0.40381
215 3KAL ADP 0.0009878 0.4036
216 3T50 FMN 0.01068 0.40347
217 3T50 FMN 0.01068 0.40347
218 3SLS ANP 0.007706 0.40347
219 4KS7 X4Z 0.00658 0.40339
220 4LRJ ANP 0.01502 0.40325
221 3AKK ADP 0.0004187 0.40259
222 4X0M 3WA 0.03088 0.40257
223 4MWH ATP 0.009558 0.40247
224 4MWH ATP 0.009558 0.40247
225 3UZP 0CK 0.01135 0.40229
226 3UZP 0CK 0.01135 0.40229
227 2WQN ADP 0.02199 0.40227
228 1V0O INR 0.01148 0.40206
229 2PR5 FMN 0.01154 0.40197
230 2PR5 FMN 0.01154 0.40197
231 3DAK ANP 0.01364 0.40188
232 3DAK ANP 0.01364 0.40188
233 2AWN ADP 0.03627 0.40175
234 3LQV ADE 0.03096 0.40161
235 4L3L 5FI 0.004555 0.4015
236 2O2U 738 0.01942 0.40138
237 3A7H ATP 0.01663 0.40119
238 3A7H ATP 0.01663 0.40119
239 3UZP 0CK 0.01423 0.40104
240 3AKK ADP 0.001125 0.40103
241 4EHZ JAK 0.02366 0.4007
242 3UYT 0CK 0.01253 0.40037
243 4LRJ ANP 0.01736 0.40031
244 2X1E X1E 0.03074 0.40019
245 1RRV TYD 0.01488 0.40015
246 3UYT 0CK 0.01273 0.40006
Pocket No.: 2; Query (leader) PDB : 1T36; Ligand: ORN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1t36.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
Pocket No.: 3; Query (leader) PDB : 1T36; Ligand: ADP; 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: 1t36.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
Pocket No.: 4; Query (leader) PDB : 1T36; Ligand: U; Similar sites found: 44
This union binding pocket(no: 4) in the query (biounit: 1t36.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 1PKX XMP 4.703e-06 0.54416
2 1PKX XMP 4.77e-06 0.5439
3 4A1O JLN 1.091e-05 0.53051
4 4OHT NAP 0.0001761 0.48451
5 1IK4 PGH 0.001045 0.45396
6 3IWJ NAD 0.0003783 0.44907
7 4K7O EKZ 0.004312 0.44895
8 4K7O EKZ 0.004925 0.44421
9 2IMP NAI 0.002457 0.4439
10 4K7O EKZ 0.005194 0.44261
11 4I9B NAD 0.0005513 0.44037
12 1O9J NAD 0.002164 0.43884
13 2QE0 NAP 0.004022 0.43826
14 4KWG 2AK 0.007716 0.43369
15 4JDC NAD 0.002889 0.43317
16 4JDC NAD 0.002889 0.43317
17 2WOX NDP 0.003775 0.43296
18 4K7O EKZ 0.008361 0.43087
19 4I8P NAD 0.004135 0.42994
20 4KWG 2AK 0.009875 0.42775
21 4K7O EKZ 0.009724 0.4274
22 2BJK NAD 0.005721 0.42466
23 4A0M NAD 0.005995 0.42256
24 1DQN IMU 0.008053 0.4209
25 4FMS BDP 0.01022 0.42042
26 4BQS ADP 0.01283 0.41538
27 1LCF OXL 0.02322 0.41393
28 2Y5D NAP 0.008029 0.41042
29 4A6F SEP 0.01276 0.40977
30 4LH0 GLV 0.01345 0.40969
31 1GPM AMP 0.01642 0.40952
32 3PMA SCR 0.02241 0.40877
33 4FMS BDP 0.01797 0.40868
34 2WME NAP 0.005667 0.4041
35 2WME NAP 0.005817 0.40361
36 2X1L ADN 0.0108 0.40237
37 1LVW TYD 0.01582 0.40221
38 4OE4 NAD 0.006564 0.40136
39 3I27 SID 0.02447 0.40102
40 4R29 SAM 0.02042 0.4008
41 2C5S AMP 0.02044 0.40078
42 4ORM ORO 0.04827 0.40074
43 4ORM 2V6 0.04957 0.40074
44 4ORM FMN 0.04827 0.40074
Pocket No.: 5; Query (leader) PDB : 1T36; Ligand: ORN; Similar sites found: 35
This union binding pocket(no: 5) in the query (biounit: 1t36.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 1SOX MTE 0.003806 0.4442
2 3ZJ0 ACO 0.007159 0.43685
3 2AQX ATP 0.006764 0.43321
4 1F06 NDP 0.02333 0.42101
5 1F06 NDP 0.02333 0.42101
6 1F06 2NP 0.02333 0.42101
7 1F06 2NP 0.02333 0.42101
8 4BHN BH9 0.01289 0.41878
9 4DS0 A2G GAL NAG FUC 0.01902 0.41734
10 1WY7 SAH 0.01633 0.41509
11 4Q9N NAI 0.02623 0.41496
12 1WY7 SAH 0.01588 0.4141
13 1WY7 SAH 0.0177 0.41328
14 1WY7 SAH 0.01678 0.41286
15 4K39 SAM 0.01335 0.41262
16 4K38 SAM 0.01462 0.41247
17 1NBU PH2 0.01028 0.41201
18 1DSS NAD 0.02442 0.41035
19 2BGC DTU 0.009439 0.40956
20 4KJG 4NP 0.0186 0.40824
21 4WLB TLA 0.01555 0.40744
22 4WLB TLA 0.01555 0.40744
23 4WLB TLA 0.01555 0.40744
24 1V8B NAD 0.04668 0.40652
25 1Q0S SAH 0.02814 0.4057
26 4K38 SAM 0.01985 0.40568
27 2BGC DTT 0.01142 0.40478
28 3MTX PGT 0.04943 0.40418
29 1KQR MNA 0.01061 0.40304
30 1OLM VTQ 0.03601 0.40271
31 1L1Q 9DA 0.02546 0.40184
32 4BHN BH9 0.03145 0.40173
33 1DL5 SAH 0.03871 0.40104
34 3CIF NAD 0.03903 0.40084
35 4QPM ADP 0.02545 0.40014
Pocket No.: 6; Query (leader) PDB : 1T36; Ligand: U; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1t36.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
Pocket No.: 7; Query (leader) PDB : 1T36; Ligand: U; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1t36.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
Pocket No.: 8; Query (leader) PDB : 1T36; Ligand: ADP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 1t36.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
Pocket No.: 9; Query (leader) PDB : 1T36; Ligand: ADP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 1t36.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
Pocket No.: 10; Query (leader) PDB : 1T36; Ligand: ORN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 1t36.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
Pocket No.: 11; Query (leader) PDB : 1T36; Ligand: U; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 1t36.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
Pocket No.: 12; Query (leader) PDB : 1T36; Ligand: ADP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 1t36.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
Pocket No.: 13; Query (leader) PDB : 1T36; Ligand: ADP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 13) in the query (biounit: 1t36.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
Pocket No.: 14; Query (leader) PDB : 1T36; Ligand: ADP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 14) in the query (biounit: 1t36.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
Pocket No.: 15; Query (leader) PDB : 1T36; Ligand: ORN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 15) in the query (biounit: 1t36.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
Pocket No.: 16; Query (leader) PDB : 1T36; Ligand: ADP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 16) in the query (biounit: 1t36.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
Feedback