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 (2D)
Ligand no: 1; Ligand: 2SA; Similar ligands found: 160
No: Ligand ECFP6 Tc MDL keys Tc
1 2SA 1 1
2 6MZ 0.670732 0.893333
3 6IA 0.622222 0.851852
4 6C6 0.611111 0.896104
5 6K6 0.56701 0.893333
6 AMP 0.564706 0.905405
7 A 0.564706 0.905405
8 NO7 0.546392 0.896104
9 IMO 0.545455 0.891892
10 OK8 0.525773 0.92
11 K2R 0.509615 0.92
12 V2G 0.5 0.910256
13 PGS 0.5 0.85
14 AMO 0.5 0.972973
15 KG4 0.494737 0.933333
16 ADP 0.494624 0.932432
17 7MC 0.491228 0.878049
18 CA0 0.484211 0.933333
19 ITT 0.484211 0.905405
20 71V 0.483871 0.85
21 QA7 0.480392 0.884615
22 ATP 0.479167 0.932432
23 HEJ 0.479167 0.932432
24 ABM 0.478261 0.857143
25 A2D 0.478261 0.906667
26 45A 0.478261 0.857143
27 7MD 0.477477 0.9
28 C2R 0.477273 0.893333
29 25A 0.475728 0.906667
30 5FA 0.474227 0.932432
31 AQP 0.474227 0.932432
32 AMP MG 0.472527 0.866667
33 4AD 0.471154 0.96
34 6MD 0.470588 0.776316
35 5AL 0.47 0.92
36 AU1 0.46875 0.907895
37 AP2 0.468085 0.921053
38 A12 0.468085 0.921053
39 BA3 0.468085 0.906667
40 TXA 0.46729 0.921053
41 PTJ 0.46729 0.886076
42 AHX 0.466667 0.910256
43 N6P 0.466667 0.878378
44 8LQ 0.466019 0.921053
45 AP5 0.463158 0.906667
46 B4P 0.463158 0.906667
47 JLN 0.462366 0.905405
48 9ZD 0.461538 0.897436
49 9ZA 0.461538 0.897436
50 SRP 0.460784 0.946667
51 8LH 0.460784 0.896104
52 AMZ 0.460674 0.88
53 T99 0.46 0.896104
54 TAT 0.46 0.896104
55 APC 0.459184 0.921053
56 AN2 0.458333 0.92
57 AT4 0.458333 0.896104
58 SRA 0.456522 0.858974
59 TT8 0.456311 0.7625
60 8LE 0.455446 0.884615
61 NB8 0.453704 0.935065
62 ADX 0.453608 0.819277
63 M33 0.453608 0.894737
64 XAH 0.45045 0.853659
65 ACP 0.44898 0.933333
66 50T 0.44898 0.894737
67 8QN 0.447619 0.92
68 FAI 0.446809 0.88
69 6YZ 0.446602 0.933333
70 ANP 0.445545 0.907895
71 GAP 0.445545 0.883117
72 ACQ 0.445545 0.933333
73 APR 0.444444 0.932432
74 AR6 0.444444 0.932432
75 WAQ 0.444444 0.897436
76 PRX 0.444444 0.835443
77 PAJ 0.443396 0.875
78 DSZ 0.443396 0.835294
79 ADP MG 0.443299 0.88
80 SON 0.443299 0.946667
81 ADP BEF 0.443299 0.88
82 ADV 0.44 0.921053
83 AD9 0.44 0.907895
84 RBY 0.44 0.921053
85 AGS 0.44 0.884615
86 JNT 0.439252 0.907895
87 DLL 0.439252 0.92
88 A22 0.438095 0.92
89 DAL AMP 0.438095 0.894737
90 AIR 0.436782 0.84
91 7RP 0.43617 0.890411
92 NIA 0.434783 0.771084
93 OOB 0.433962 0.92
94 IOT 0.433333 0.86747
95 LAD 0.431193 0.898734
96 PR8 0.431193 0.8875
97 B5V 0.431193 0.896104
98 1RB 0.430108 0.849315
99 G 6MZ C 0.43 0.842105
100 HQG 0.428571 0.945946
101 ME8 0.427273 0.876543
102 FYA 0.427273 0.894737
103 ARU 0.425926 0.829268
104 00A 0.425926 0.873418
105 ATP MG 0.425743 0.88
106 APC MG 0.425743 0.857143
107 ADP PO3 0.425743 0.88
108 MAP 0.424528 0.884615
109 25L 0.423423 0.92
110 ATF 0.423077 0.896104
111 ANP MG 0.423077 0.87013
112 3UK 0.422018 0.907895
113 OAD 0.422018 0.933333
114 BEF ADP 0.421569 0.857143
115 OZV 0.420561 0.906667
116 J4G 0.418182 0.96
117 7RA 0.416667 0.893333
118 RMB 0.416667 0.837838
119 ADQ 0.416667 0.907895
120 P2P 0.416667 0.866667
121 AAM 0.416667 0.905405
122 FA5 0.415929 0.946667
123 48N 0.415254 0.910256
124 1ZZ 0.414414 0.831325
125 3OD 0.414414 0.933333
126 JB6 0.414414 0.85
127 ARG AMP 0.413793 0.865854
128 TSB 0.411215 0.790698
129 RBZ 0.410526 0.815789
130 5GP 0.41 0.871795
131 G 0.41 0.871795
132 A5A 0.409524 0.77907
133 ALF ADP 0.409524 0.814815
134 VO4 ADP 0.409524 0.883117
135 9X8 0.409091 0.884615
136 A2P 0.408163 0.891892
137 5SV 0.407407 0.795181
138 9SN 0.40708 0.8625
139 RVP 0.406593 0.815789
140 5X8 0.405941 0.802632
141 SSA 0.40566 0.813953
142 GSU 0.405405 0.813953
143 IMP 0.40404 0.894737
144 A3R 0.40367 0.897436
145 A1R 0.40367 0.897436
146 NSS 0.40367 0.813953
147 B5Y 0.403509 0.884615
148 B5M 0.403509 0.884615
149 YLP 0.403361 0.855422
150 VMS 0.401869 0.761364
151 52H 0.401869 0.752809
152 GUO 0.401869 0.857143
153 54H 0.401869 0.761364
154 BIS 0.401786 0.873418
155 1PR 0.401786 0.8375
156 F2R 0.4 0.901235
157 36A 0.4 0.717647
158 6AD 0.4 0.851852
159 93A 0.4 0.821429
160 LMS 0.4 0.776471
Similar Ligands (3D)
Ligand no: 1; Ligand: 2SA; Similar ligands found: 1
No: Ligand Similarity coefficient
1 RPL 0.8653
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2PTR; Ligand: 2SA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2ptr.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2PTR; Ligand: 2SA; Similar sites found with APoc: 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 Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2PTR; Ligand: 2SA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2ptr.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2PTR; Ligand: 2SA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2ptr.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback