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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(...
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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: 141
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 HEJ 0.479167 0.932432
16 ATP 0.479167 0.932432
17 ABM 0.478261 0.857143
18 A2D 0.478261 0.906667
19 7MD 0.477477 0.9
20 C2R 0.477273 0.893333
21 25A 0.475728 0.906667
22 5FA 0.474227 0.932432
23 AQP 0.474227 0.932432
24 4AD 0.471154 0.96
25 6MD 0.470588 0.776316
26 5AL 0.47 0.92
27 AU1 0.46875 0.907895
28 A12 0.468085 0.921053
29 BA3 0.468085 0.906667
30 AP2 0.468085 0.921053
31 PTJ 0.46729 0.886076
32 TXA 0.46729 0.921053
33 AHX 0.466667 0.910256
34 N6P 0.466667 0.878378
35 AP5 0.463158 0.906667
36 B4P 0.463158 0.906667
37 JLN 0.462366 0.905405
38 9ZD 0.461538 0.897436
39 9ZA 0.461538 0.897436
40 SRP 0.460784 0.946667
41 AMZ 0.460674 0.88
42 T99 0.46 0.896104
43 TAT 0.46 0.896104
44 APC 0.459184 0.921053
45 AT4 0.458333 0.896104
46 AN2 0.458333 0.92
47 SRA 0.456522 0.858974
48 TT8 0.456311 0.7625
49 NB8 0.453704 0.935065
50 ADX 0.453608 0.819277
51 M33 0.453608 0.894737
52 XAH 0.45045 0.853659
53 ACP 0.44898 0.933333
54 50T 0.44898 0.894737
55 8QN 0.447619 0.92
56 FAI 0.446809 0.88
57 6YZ 0.446602 0.933333
58 GAP 0.445545 0.883117
59 ANP 0.445545 0.907895
60 ACQ 0.445545 0.933333
61 AR6 0.444444 0.932432
62 PRX 0.444444 0.835443
63 WAQ 0.444444 0.897436
64 APR 0.444444 0.932432
65 PAJ 0.443396 0.875
66 DSZ 0.443396 0.835294
67 SON 0.443299 0.946667
68 SAP 0.44 0.884615
69 RBY 0.44 0.921053
70 AD9 0.44 0.907895
71 ADV 0.44 0.921053
72 AGS 0.44 0.884615
73 DLL 0.439252 0.92
74 DAL AMP 0.438095 0.894737
75 A22 0.438095 0.92
76 AIR 0.436782 0.84
77 7RP 0.43617 0.890411
78 NIA 0.434783 0.771084
79 OOB 0.433962 0.92
80 IOT 0.433333 0.86747
81 LAD 0.431193 0.898734
82 B5V 0.431193 0.896104
83 PR8 0.431193 0.8875
84 1RB 0.430108 0.849315
85 ME8 0.427273 0.876543
86 FYA 0.427273 0.894737
87 00A 0.425926 0.873418
88 ARU 0.425926 0.829268
89 ADP PO3 0.425743 0.88
90 MAP 0.424528 0.884615
91 25L 0.423423 0.92
92 ATF 0.423077 0.896104
93 OAD 0.422018 0.933333
94 3UK 0.422018 0.907895
95 AAM 0.416667 0.905405
96 ADQ 0.416667 0.907895
97 P2P 0.416667 0.866667
98 7RA 0.416667 0.893333
99 RMB 0.416667 0.837838
100 YAP 0.415929 0.934211
101 FA5 0.415929 0.946667
102 48N 0.415254 0.910256
103 3OD 0.414414 0.933333
104 JB6 0.414414 0.85
105 1ZZ 0.414414 0.831325
106 ARG AMP 0.413793 0.865854
107 TSB 0.411215 0.790698
108 RBZ 0.410526 0.815789
109 5GP 0.41 0.871795
110 G 0.41 0.871795
111 A5A 0.409524 0.77907
112 ALF ADP 0.409524 0.814815
113 ADP ALF 0.409524 0.814815
114 9X8 0.409091 0.884615
115 A2P 0.408163 0.891892
116 5SV 0.407407 0.795181
117 9SN 0.40708 0.8625
118 RVP 0.406593 0.815789
119 5X8 0.405941 0.802632
120 SSA 0.40566 0.813953
121 ADP VO4 0.40566 0.87013
122 VO4 ADP 0.40566 0.87013
123 GSU 0.405405 0.813953
124 IMP 0.40404 0.894737
125 NSS 0.40367 0.813953
126 A3R 0.40367 0.897436
127 A1R 0.40367 0.897436
128 B5Y 0.403509 0.884615
129 B5M 0.403509 0.884615
130 YLP 0.403361 0.855422
131 VMS 0.401869 0.761364
132 52H 0.401869 0.752809
133 54H 0.401869 0.761364
134 GUO 0.401869 0.857143
135 BIS 0.401786 0.873418
136 1PR 0.401786 0.8375
137 6AD 0.4 0.851852
138 LMS 0.4 0.776471
139 93A 0.4 0.821429
140 36A 0.4 0.717647
141 F2R 0.4 0.901235
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: 76
This union binding pocket(no: 1) in the query (biounit: 2ptr.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 5O5Y GLC 1.51515
2 4KCT PYR 1.51515
3 1W0O SIA 1.51515
4 4L80 OXL 1.72414
5 2R09 4IP 1.72911
6 2R0D 4IP 1.72911
7 1SLT NDG GAL 2.23881
8 4TX6 38B 2.25806
9 3G6M CFF 2.46305
10 4M2K PLP 2.46305
11 2W68 SIA GAL BGC 2.5641
12 4I9B 1KA 2.5974
13 3LKF PC 2.67559
14 3AJ4 SEP 2.67857
15 5L6G XYP 2.81385
16 5AHO TLA 2.97619
17 2WT9 NIO 2.97872
18 2JBM SRT 3.01003
19 3WXL ADP 3.0303
20 2PFY PCA 3.0303
21 3QRY DMJ 3.05164
22 5O0J GLC 3.09051
23 1WNB BTL 3.24675
24 2J5V RGP 3.26975
25 1UA4 GLC 3.2967
26 1UA4 BGC 3.2967
27 5OD2 GLC 3.71179
28 6F3G CJN 3.72881
29 5X80 SAL 3.75
30 3IT7 TLA 3.84615
31 4WA2 SIA GAL NAG 3.8961
32 4FL0 PLP 3.94737
33 1FAO 4IP 3.96825
34 5HV7 RBL 4.12844
35 4JGP PYR 4.14747
36 1K4M CIT 4.22535
37 1TE2 PGA 4.42478
38 1HSL HIS 4.62185
39 1FHX 4IP 4.65116
40 1U29 I3P 4.65116
41 1SQL GUN 4.79452
42 1JX6 AI2 5.26316
43 3T95 PAV 5.67164
44 2HJ9 AI2 5.88235
45 4KAX 4IP 5.91716
46 5A0U CHT 6.06061
47 3FGZ BEF 6.25
48 3HRD NIO 6.27706
49 3B1Q NOS 6.44172
50 4IF4 BEF 6.73077
51 3A76 SPD 6.81818
52 1RL4 BRR 6.91489
53 2JDU MFU 6.95652
54 2IMP LAC 7.14286
55 4Y3O OGA 7.14286
56 4YLZ LAT NAG GAL 7.18954
57 2C49 ADN 7.94702
58 4D1J DGJ 8.65801
59 6FMC DUE 8.86076
60 5Z49 RUB 9.20502
61 3WUC GLC GAL 9.48905
62 3BRN SRO 9.55414
63 4UXU MLK 9.63303
64 2I6U CP 11.4007
65 1XVB BBU 11.7647
66 2PYY GLU 11.8421
67 1KNY KAN 11.8577
68 6G3F FUM 12.3377
69 5KK4 44E 12.5
70 4CQK PIO 12.766
71 3B6C SDN 13.2479
72 2CHT TSA 14.1732
73 1FUR MLT 15.8009
74 3GTD MLI 16.8831
75 1UNQ 4IP 19.2
76 2I5F 5IP 21.1009
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: 7
This union binding pocket(no: 3) in the query (biounit: 2ptr.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 3EJW PAV 1.90476
2 5EO8 TFU 2.2508
3 2HIM ASN 3.07263
4 5HR5 FLC 3.4632
5 3WJO IPE 4.1543
6 1TJY PAV 6.32911
7 5TDF ADE 6.79012
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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