Receptor
PDB id Resolution Class Description Source Keywords
2PTR 1.85 Å EC: 4.3.2.2 CRYSTAL STRUCTURE OF ESCHERICHIA COLI ADENYLOSUCCINATE LYASE H171A WITH BOUND ADENYLOSUCCINATE SUBSTRATE ESCHERICHIA COLI ADENYLOSUCCINATE LYASE MUTANT-SUBSTRATE COMPLEX LYASE
Ref.: SUBSTRATE AND PRODUCT COMPLEXES OF ESCHERICHIA COLI ADENYLOSUCCINATE LYASE PROVIDE NEW INSIGHTS INTO TH ENZYMATIC MECHANISM. J.MOL.BIOL. V. 370 541 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2SA B:1100;
B:1200;
 Valid;
Valid;
 none;
none;
 submit data
463.293 C14 H18 N5 O11 P c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2PTR 1.85 Å EC: 4.3.2.2 CRYSTAL STRUCTURE OF ESCHERICHIA COLI ADENYLOSUCCINATE LYASE H171A WITH BOUND ADENYLOSUCCINATE SUBSTRATE ESCHERICHIA COLI ADENYLOSUCCINATE LYASE MUTANT-SUBSTRATE COMPLEX LYASE
Ref.: SUBSTRATE AND PRODUCT COMPLEXES OF ESCHERICHIA COLI ADENYLOSUCCINATE LYASE PROVIDE NEW INSIGHTS INTO TH ENZYMATIC MECHANISM. J.MOL.BIOL. V. 370 541 2007
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2PTQ - FUM C4 H4 O4 C(=C/C(=O)....
2 2PTR - 2SA C14 H18 N5 O11 P c1nc(c2c(n....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2PTQ - FUM C4 H4 O4 C(=C/C(=O)....
2 2PTR - 2SA C14 H18 N5 O11 P c1nc(c2c(n....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2PTQ - FUM C4 H4 O4 C(=C/C(=O)....
2 2PTR - 2SA C14 H18 N5 O11 P c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2SA; Similar ligands found: 134
No: Ligand ECFP6 Tc MDL keys Tc
1 2SA 1 1
2 6IA 0.622222 0.851852
3 6C6 0.611111 0.896104
4 6K6 0.56701 0.893333
5 A 0.564706 0.905405
6 AMP 0.564706 0.905405
7 IMO 0.545455 0.891892
8 AMO 0.5 0.972973
9 PGS 0.5 0.85
10 ADP 0.494624 0.932432
11 7MC 0.491228 0.878049
12 CA0 0.484211 0.933333
13 ITT 0.484211 0.905405
14 71V 0.483871 0.85
15 ATP 0.479167 0.932432
16 A2D 0.478261 0.906667
17 ABM 0.478261 0.857143
18 7MD 0.477477 0.9
19 C2R 0.477273 0.893333
20 25A 0.475728 0.906667
21 AQP 0.474227 0.932432
22 5FA 0.474227 0.932432
23 4AD 0.471154 0.96
24 6MD 0.470588 0.776316
25 5AL 0.47 0.92
26 AU1 0.46875 0.907895
27 BA3 0.468085 0.906667
28 AP2 0.468085 0.921053
29 A12 0.468085 0.921053
30 AMP MG 0.467391 0.833333
31 PTJ 0.46729 0.886076
32 TXA 0.46729 0.921053
33 N6P 0.466667 0.878378
34 AHX 0.466667 0.910256
35 AP5 0.463158 0.906667
36 B4P 0.463158 0.906667
37 JLN 0.462366 0.905405
38 SRP 0.460784 0.946667
39 AMZ 0.460674 0.88
40 TAT 0.46 0.896104
41 APC 0.459184 0.921053
42 AN2 0.458333 0.92
43 SRA 0.456522 0.858974
44 TT8 0.456311 0.7625
45 NB8 0.453704 0.935065
46 M33 0.453608 0.894737
47 ADX 0.453608 0.819277
48 XAH 0.45045 0.853659
49 50T 0.44898 0.894737
50 ACP 0.44898 0.933333
51 8QN 0.447619 0.92
52 FAI 0.446809 0.88
53 ANP 0.445545 0.907895
54 ACQ 0.445545 0.933333
55 GAP 0.445545 0.883117
56 PRX 0.444444 0.835443
57 AR6 0.444444 0.932432
58 WAQ 0.444444 0.897436
59 APR 0.444444 0.932432
60 PAJ 0.443396 0.875
61 DSZ 0.443396 0.835294
62 SON 0.443299 0.946667
63 AD9 0.44 0.907895
64 ADV 0.44 0.921053
65 RBY 0.44 0.921053
66 AGS 0.44 0.884615
67 SAP 0.44 0.884615
68 DLL 0.439252 0.92
69 ADP MG 0.438776 0.846154
70 A22 0.438095 0.92
71 DAL AMP 0.438095 0.894737
72 AIR 0.436782 0.84
73 7RP 0.43617 0.890411
74 NIA 0.434783 0.771084
75 BEF ADP 0.434343 0.825
76 ADP BEF 0.434343 0.825
77 OOB 0.433962 0.92
78 IOT 0.433333 0.86747
79 PR8 0.431193 0.8875
80 LAD 0.431193 0.898734
81 1RB 0.430108 0.849315
82 FYA 0.427273 0.894737
83 ME8 0.427273 0.876543
84 00A 0.425926 0.873418
85 ARU 0.425926 0.829268
86 ADP PO3 0.425743 0.88
87 MAP 0.424528 0.884615
88 25L 0.423423 0.92
89 ATF 0.423077 0.896104
90 OAD 0.422018 0.933333
91 3UK 0.422018 0.907895
92 ATP MG 0.421569 0.846154
93 ANP MG 0.419048 0.8375
94 AAM 0.416667 0.905405
95 RMB 0.416667 0.837838
96 ADQ 0.416667 0.907895
97 P2P 0.416667 0.866667
98 7RA 0.416667 0.893333
99 FA5 0.415929 0.946667
100 YAP 0.415929 0.934211
101 48N 0.415254 0.910256
102 3OD 0.414414 0.933333
103 JB6 0.414414 0.85
104 1ZZ 0.414414 0.831325
105 TSB 0.411215 0.790698
106 RBZ 0.410526 0.815789
107 G 0.41 0.871795
108 5GP 0.41 0.871795
109 A5A 0.409524 0.77907
110 ALF ADP 0.409524 0.814815
111 ADP ALF 0.409524 0.814815
112 A2P 0.408163 0.891892
113 5SV 0.407407 0.795181
114 9SN 0.40708 0.8625
115 RVP 0.406593 0.815789
116 5X8 0.405941 0.802632
117 VO4 ADP 0.40566 0.87013
118 ADP VO4 0.40566 0.87013
119 SSA 0.40566 0.813953
120 GSU 0.405405 0.813953
121 IMP 0.40404 0.894737
122 NSS 0.40367 0.813953
123 A1R 0.40367 0.897436
124 YLP 0.403361 0.855422
125 54H 0.401869 0.761364
126 VMS 0.401869 0.761364
127 GUO 0.401869 0.857143
128 52H 0.401869 0.752809
129 1PR 0.401786 0.8375
130 BIS 0.401786 0.873418
131 6AD 0.4 0.851852
132 93A 0.4 0.821429
133 36A 0.4 0.717647
134 TYR AMP 0.4 0.896104
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2PTR; Ligand: 2SA; Similar sites found: 217
This union binding pocket(no: 1) in the query (biounit: 2ptr.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3BY8 MLT 0.003702 0.44941 None
2 1KTC NGA 0.005549 0.42351 1.23457
3 4WVH ASP HIS ASP ALA HIS ALA 0.001054 0.4486 1.2987
4 2Q8H TF4 0.009121 0.44442 1.4742
5 3QV9 QV7 0.002097 0.4477 1.51515
6 4KCT FDP 0.001465 0.43214 1.51515
7 3F3E LEU 0.001008 0.40885 1.51515
8 1ME8 RVP 0.007809 0.40747 1.51515
9 4KCT PYR 0.01281 0.40329 1.51515
10 3S9K CIT 0.009583 0.43742 1.69492
11 4L80 OXL 0.02425 0.41213 1.72414
12 2R0D 4IP 0.01277 0.42206 1.72911
13 2BH9 NAP 0.002691 0.41301 1.7316
14 3P7I P7I 0.0006095 0.4648 1.86916
15 4M51 BEZ 0.007744 0.44075 1.87354
16 2NCD ADP 0.008465 0.42071 1.90476
17 2IZ1 ATR 0.008334 0.42655 1.94805
18 4DYO SD4 0.006196 0.4165 1.94805
19 3FC4 EDO 0.002628 0.40995 1.94805
20 4RPM HXC 0.04622 0.4214 1.97044
21 2JFV FLC 0.005875 0.43355 2.06186
22 4J7H TRH 0.002373 0.40335 2.1645
23 4B8V NDG NAG NAG NAG 0.0004599 0.40521 2.19298
24 2B7N NTM 0.005358 0.42957 2.1978
25 1Q0H FOM 0.0004023 0.43039 2.21675
26 1Q0H NDP 0.000472 0.43013 2.21675
27 4TX6 38B 0.01966 0.40112 2.25806
28 4LHM AZZ 0.002839 0.44184 2.27273
29 3OCZ SRA 0.0005831 0.43297 2.29008
30 1H82 GZZ 0.0003243 0.44532 2.38095
31 1H82 FAD 0.0007 0.4316 2.38095
32 1GJW MAL 0.004355 0.41807 2.38095
33 3WE0 FAD 0.00115 0.4136 2.38095
34 1GJW GLC 0.02231 0.41204 2.38095
35 3FC2 IBI 0.0005305 0.40812 2.38806
36 4L7I SAM 0.001192 0.42175 2.457
37 3G6M CFF 0.04187 0.40052 2.46305
38 3LTW HLZ 0.00187 0.45645 2.5
39 1WVG CXY 0.0001631 0.40729 2.50696
40 1ZZ7 S0H 0.0008156 0.45935 2.52525
41 2ZWS PLM 0.001716 0.50263 2.5974
42 4I9B 1KA 0.0006851 0.4903 2.5974
43 3TFC PEP 0.0008592 0.45838 2.5974
44 2QCX PF1 0.0104 0.41672 2.6616
45 3LKF PC 0.0184 0.42608 2.67559
46 4OYA 1VE 0.008055 0.41478 2.81385
47 4JWX 1N4 0.009761 0.41292 2.85714
48 2OYS FMN 0.0001739 0.40168 2.89256
49 3DER ALA LYS 0.001953 0.40263 2.89855
50 2R5T ANP 0.001849 0.40342 2.94906
51 4L6C 0BT 0.0007546 0.41263 2.9703
52 1I2L DCS 0.000168 0.44276 2.97398
53 4Q0A 4OA 0.0004893 0.43118 2.98013
54 2EB5 OXL 0.0008669 0.47182 2.99625
55 3TKA CTN 0.0000773 0.5934 3.0303
56 3WXL ADP 0.0163 0.42441 3.0303
57 2PFY PCA 0.02444 0.41071 3.0303
58 3QRY DMJ 0.03832 0.40127 3.05164
59 3E6J DR2 0.04096 0.41362 3.05677
60 4IMG NGF 0.0004269 0.42888 3.07167
61 1OAA OAA 0.00223 0.40434 3.0888
62 2C2A ADP 0.003192 0.4063 3.10078
63 1FW1 GSH 0.002755 0.41688 3.24074
64 1I2B USQ 0.01962 0.40748 3.24675
65 1I2B UPG 0.01962 0.40748 3.24675
66 1I2B NAD 0.01962 0.40748 3.24675
67 3DG6 MUC 0.005364 0.40582 3.26975
68 1I0Z OXM 0.002515 0.47333 3.3033
69 4C6F NCD 0.00253 0.42762 3.30789
70 4C6F DOR 0.00253 0.42762 3.30789
71 2J07 HDF 0.001427 0.41533 3.33333
72 2J07 FAD 0.001427 0.41533 3.33333
73 4KQI NIO 0.0006717 0.40648 3.37079
74 4KQI RBZ 0.0006717 0.40648 3.37079
75 1Y75 NAG 0.002711 0.43148 3.38983
76 2Y6P CTP 0.000666 0.45106 3.4188
77 1F3L SAH 0.0005551 0.41697 3.42679
78 3GJB AKG 0.0001717 0.48143 3.44828
79 3I28 34N 0.001841 0.40988 3.4632
80 2Y7G AAE 0.00006408 0.47324 3.5461
81 1Z44 NPO 0.002464 0.49375 3.5503
82 1Z41 FMN 0.004338 0.40531 3.5503
83 1R6D DAU 0.001438 0.41783 3.56083
84 1QO0 BMD 0.02025 0.4087 3.57143
85 3MD0 GDP 0.006029 0.41699 3.66197
86 4RJK PYR 0.0001802 0.52167 3.67776
87 2E2R 2OH 0.001319 0.40155 3.68852
88 1EB9 HBA 0.0007675 0.44316 3.81679
89 3IT7 TLA 0.01708 0.41506 3.84615
90 3CQD ATP 0.001152 0.40704 3.8835
91 2PP3 LGT 0.0006697 0.44032 3.8961
92 3DGB MUC 0.002242 0.42488 3.9267
93 4CS4 AXZ 0.001107 0.41413 4.0146
94 2WGC SIA GAL BGC 0.03014 0.43207 4.09357
95 1WGC SIA GAL BGC 0.03672 0.4196 4.09357
96 1HDR NAD 0.001613 0.41357 4.09836
97 4F8L GAL 0.006358 0.47049 4.13793
98 1JYQ MAZ PTR PTM ASN 0.0004237 0.43359 4.16667
99 4M5P 23W 0.004557 0.45218 4.1769
100 4M5P MLA 0.01284 0.44445 4.1769
101 4M5P FMN 0.001218 0.40948 4.1769
102 1XX4 BAM 0.006616 0.4228 4.21456
103 1V6A TRE 0.01998 0.40402 4.21687
104 1CKM GTP 0.0002485 0.43693 4.24242
105 3NFZ 3NF 0.001243 0.43494 4.28135
106 2V7T SAH 0.01502 0.40134 4.34783
107 3F81 STT 0.001425 0.48606 4.37158
108 1A8S PPI 0.002145 0.42804 4.3956
109 4COQ SAN 0.002642 0.44955 4.45344
110 1QZZ SAM 0.004525 0.40864 4.54545
111 3NYQ AMP 0.0008341 0.40638 4.54545
112 3NYQ MCA 0.0007703 0.40608 4.54545
113 1FIQ SAL 0.0008377 0.40497 4.56621
114 1SS4 CIT 0.002972 0.49949 4.57516
115 1SS4 GSH 0.01499 0.45253 4.57516
116 1FHX 4IP 0.01185 0.41946 4.65116
117 3ZPG 5GP 0.009483 0.44355 4.71204
118 1SQL GUN 0.02695 0.41166 4.79452
119 1Q11 TYE 0.003387 0.43274 4.83871
120 1O0S NAI 0.001308 0.40139 4.97835
121 3R51 MMA 0.01083 0.44055 5
122 3SHR CMP 0.001785 0.43375 5.01672
123 1Y9Q MED 0.001253 0.46446 5.20833
124 1F1V DHY 0.00418 0.42363 5.26316
125 1UF5 CDT 0.005693 0.41336 5.28053
126 2PR5 FMN 0.0004699 0.4318 5.30303
127 2JBH 5GP 0.0006586 0.4571 5.33333
128 2Z9V PXM 0.0001474 0.4913 5.35714
129 2FEQ 34P 0.004698 0.40022 5.40541
130 1T10 F6P 0.001373 0.45588 5.41126
131 2Q1A 2KT 0.02391 0.40534 5.46075
132 2Q2V NAD 0.001258 0.40089 5.4902
133 3QDY CBS 0.005782 0.44016 5.59441
134 3QDY A2G GAL 0.009713 0.43585 5.59441
135 3QDT A2G GAL 0.01008 0.43505 5.59441
136 2OFE NAG 0.001984 0.45527 5.6338
137 3JQ3 ADP 0.0002427 0.46878 5.7377
138 1RYI FAD 0.002194 0.40456 5.75916
139 2DHC DCE 0.02143 0.41363 5.80645
140 4P4T GDP 0.002055 0.40926 5.83333
141 2HNK SAH 0.002528 0.4024 5.85774
142 1RZM PEP 0.002093 0.44175 5.91716
143 1RZM E4P 0.01185 0.42525 5.91716
144 3P3N AKG 0.008039 0.42727 6.01719
145 2WA4 069 0.007249 0.40484 6.01719
146 3A1I UNU 0.004161 0.41887 6.06061
147 2F2U M77 0.002142 0.43054 6.21891
148 4K30 NLG 0.003637 0.43141 6.25
149 3FGZ BEF 0.02758 0.40616 6.25
150 2YLD CMO 0.004658 0.4382 6.29921
151 4B9E FAH 0.008685 0.43171 6.31229
152 1ECM TSA 0.00009298 0.49253 6.42202
153 4OB6 S2T 0.00153 0.42212 6.45161
154 4F4S EFO 0.003583 0.43169 6.57895
155 2Q37 3AL 0.0135 0.41165 6.62983
156 1TDF NAP 0.008935 0.40207 6.64557
157 1BGQ RDC 0.0004697 0.40494 6.66667
158 1XE7 GUN 0.003907 0.46346 6.89655
159 1RL4 BRR 0.02263 0.40926 6.91489
160 2JGS BTN 0.01777 0.40394 6.92308
161 4IVG ANP 0.00307 0.40525 6.92641
162 3I0O SMI 0.01522 0.40932 7.07965
163 3I0O ADP 0.007864 0.40767 7.07965
164 4CCO OGA 0.002537 0.43815 7.14286
165 2ZJ5 ADP 0.004272 0.43394 7.14286
166 2IMP LAC 0.01487 0.41669 7.14286
167 1L2T ATP 0.0002811 0.40204 7.23404
168 1Y42 TYR 0.002665 0.43723 7.39796
169 1O9U ADZ 0.006015 0.45378 7.42857
170 3KMT SAH 0.001469 0.42731 7.56302
171 1TUV VK3 0.00411 0.46232 7.89474
172 2G86 UMP 0.003216 0.40373 7.91139
173 2Q09 DI6 0.0005908 0.45907 7.93269
174 1E5F PLP 0.002018 0.41765 8.16832
175 4IXW IXW 0.006324 0.41612 8.26772
176 3BRE C2E 0.01349 0.41689 8.37989
177 1BTN I3P 0.0002055 0.56121 8.49057
178 2ZJF BSU 0.0095 0.40434 8.83978
179 4IAE 1DX 0.0005747 0.42876 8.99471
180 1ULE GLA GAL NAG 0.00269 0.46353 9.33333
181 1GU3 BGC BGC BGC BGC BGC 0.01719 0.40228 9.39597
182 1SQ5 PAU 0.001843 0.44412 9.41558
183 1SQ5 ADP 0.008384 0.40235 9.41558
184 1BWV CAP 0.002767 0.40471 9.42029
185 3BRN SRO 0.01314 0.42626 9.55414
186 2XDQ MGX 0.01637 0.43125 9.58904
187 2AE2 NAP 0.0003968 0.42514 9.61539
188 2AE2 PTO 0.0003968 0.42514 9.61539
189 2C31 ADP 0.004295 0.41314 9.95671
190 2DTX BMA 0.001358 0.40706 10.6061
191 1QDS PGA 0.004622 0.41703 10.757
192 3UEC ALA ARG TPO LYS 0.003375 0.45133 10.9589
193 3D2Y AH0 ALA FGA LYS 0.0004567 0.43223 11.1111
194 3OND NAD 0.003608 0.40123 11.2554
195 3OND ADN 0.003608 0.40123 11.2554
196 1EP2 ORO 0.00134 0.40133 11.4943
197 1XVB BBU 0.02918 0.40537 11.7647
198 1W7J ADP BEF 0.0006153 0.43212 11.9205
199 1YOA FMN 0.02705 0.43477 11.9497
200 2FR6 CTN 0.0003556 0.43605 12.3288
201 2FR6 URI 0.001433 0.41477 12.3288
202 1SJW NGV 0.005121 0.40263 12.5
203 4CQK PIO 0.01542 0.42441 12.766
204 1T0S BML 0.0005373 0.49819 12.7907
205 1G8S MET 0.001426 0.46187 13.0435
206 3A2Y TS5 0.002786 0.40843 13.198
207 3RF4 FUN 0.004782 0.42629 14.6552
208 2FOI JPA 0.001086 0.44249 15
209 1YRX FMN 0.007035 0.40132 16.5289
210 3KJQ B94 0.004418 0.4133 16.8421
211 3GTD MLI 0.008797 0.43491 16.8831
212 3BHO B4P 0.00247 0.48309 17.3077
213 1N9L FMN 0.0009371 0.42125 18.3486
214 1UNQ 4IP 0.01169 0.42967 19.2
215 1OFH ADP 0.005074 0.40341 19.5402
216 3MAG 3MA 0.0114 0.44724 22.1498
217 2E1A MSE 0.01317 0.40278 24
Pocket No.: 2; Query (leader) PDB : 2PTR; Ligand: 2SA; 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: 2ptr.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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