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;
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463.293 C14 H18 N5 O11 P c1nc(...
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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: 154
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 AMO 0.5 0.972973
11 PGS 0.5 0.85
12 KG4 0.494737 0.933333
13 ADP 0.494624 0.932432
14 7MC 0.491228 0.878049
15 CA0 0.484211 0.933333
16 ITT 0.484211 0.905405
17 71V 0.483871 0.85
18 ATP 0.479167 0.932432
19 HEJ 0.479167 0.932432
20 A2D 0.478261 0.906667
21 ABM 0.478261 0.857143
22 45A 0.478261 0.857143
23 7MD 0.477477 0.9
24 C2R 0.477273 0.893333
25 25A 0.475728 0.906667
26 AQP 0.474227 0.932432
27 5FA 0.474227 0.932432
28 4AD 0.471154 0.96
29 6MD 0.470588 0.776316
30 5AL 0.47 0.92
31 AU1 0.46875 0.907895
32 A12 0.468085 0.921053
33 BA3 0.468085 0.906667
34 AP2 0.468085 0.921053
35 TXA 0.46729 0.921053
36 PTJ 0.46729 0.886076
37 N6P 0.466667 0.878378
38 AHX 0.466667 0.910256
39 8LQ 0.466019 0.921053
40 B4P 0.463158 0.906667
41 AP5 0.463158 0.906667
42 JLN 0.462366 0.905405
43 9ZA 0.461538 0.897436
44 9ZD 0.461538 0.897436
45 8LH 0.460784 0.896104
46 SRP 0.460784 0.946667
47 AMZ 0.460674 0.88
48 T99 0.46 0.896104
49 TAT 0.46 0.896104
50 APC 0.459184 0.921053
51 AT4 0.458333 0.896104
52 AN2 0.458333 0.92
53 SRA 0.456522 0.858974
54 TT8 0.456311 0.7625
55 8LE 0.455446 0.884615
56 NB8 0.453704 0.935065
57 M33 0.453608 0.894737
58 ADX 0.453608 0.819277
59 XAH 0.45045 0.853659
60 ACP 0.44898 0.933333
61 50T 0.44898 0.894737
62 8QN 0.447619 0.92
63 FAI 0.446809 0.88
64 6YZ 0.446602 0.933333
65 ANP 0.445545 0.907895
66 ACQ 0.445545 0.933333
67 GAP 0.445545 0.883117
68 PRX 0.444444 0.835443
69 AR6 0.444444 0.932432
70 APR 0.444444 0.932432
71 WAQ 0.444444 0.897436
72 PAJ 0.443396 0.875
73 DSZ 0.443396 0.835294
74 ADP MG 0.443299 0.88
75 SON 0.443299 0.946667
76 ADV 0.44 0.921053
77 AGS 0.44 0.884615
78 RBY 0.44 0.921053
79 AD9 0.44 0.907895
80 SAP 0.44 0.884615
81 DLL 0.439252 0.92
82 DAL AMP 0.438095 0.894737
83 A22 0.438095 0.92
84 AIR 0.436782 0.84
85 7RP 0.43617 0.890411
86 NIA 0.434783 0.771084
87 OOB 0.433962 0.92
88 IOT 0.433333 0.86747
89 PR8 0.431193 0.8875
90 LAD 0.431193 0.898734
91 B5V 0.431193 0.896104
92 1RB 0.430108 0.849315
93 HQG 0.428571 0.945946
94 FYA 0.427273 0.894737
95 ME8 0.427273 0.876543
96 00A 0.425926 0.873418
97 ARU 0.425926 0.829268
98 APC MG 0.425743 0.857143
99 ADP PO3 0.425743 0.88
100 ATP MG 0.425743 0.88
101 MAP 0.424528 0.884615
102 25L 0.423423 0.92
103 ATF 0.423077 0.896104
104 3UK 0.422018 0.907895
105 OAD 0.422018 0.933333
106 OZV 0.420561 0.906667
107 J4G 0.418182 0.96
108 ADQ 0.416667 0.907895
109 P2P 0.416667 0.866667
110 RMB 0.416667 0.837838
111 7RA 0.416667 0.893333
112 AAM 0.416667 0.905405
113 FA5 0.415929 0.946667
114 YAP 0.415929 0.934211
115 48N 0.415254 0.910256
116 3OD 0.414414 0.933333
117 JB6 0.414414 0.85
118 1ZZ 0.414414 0.831325
119 ARG AMP 0.413793 0.865854
120 TSB 0.411215 0.790698
121 RBZ 0.410526 0.815789
122 5GP 0.41 0.871795
123 G 0.41 0.871795
124 ADP ALF 0.409524 0.814815
125 A5A 0.409524 0.77907
126 ALF ADP 0.409524 0.814815
127 9X8 0.409091 0.884615
128 A2P 0.408163 0.891892
129 5SV 0.407407 0.795181
130 9SN 0.40708 0.8625
131 RVP 0.406593 0.815789
132 5X8 0.405941 0.802632
133 VO4 ADP 0.40566 0.87013
134 SSA 0.40566 0.813953
135 ADP VO4 0.40566 0.87013
136 GSU 0.405405 0.813953
137 IMP 0.40404 0.894737
138 A3R 0.40367 0.897436
139 NSS 0.40367 0.813953
140 A1R 0.40367 0.897436
141 B5M 0.403509 0.884615
142 B5Y 0.403509 0.884615
143 YLP 0.403361 0.855422
144 VMS 0.401869 0.761364
145 54H 0.401869 0.761364
146 52H 0.401869 0.752809
147 GUO 0.401869 0.857143
148 BIS 0.401786 0.873418
149 1PR 0.401786 0.8375
150 93A 0.4 0.821429
151 6AD 0.4 0.851852
152 F2R 0.4 0.901235
153 36A 0.4 0.717647
154 LMS 0.4 0.776471
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
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