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Receptor
PDB id Resolution Class Description Source Keywords
3EJ0 1.96 Å EC: 3.6.1.1 CRYSTAL STRUCTURE OF INORGANIC PYROPHOSPHATASE FROM BURKHOLD PSEUDOMALLEI WITH BOUND N-(PYRIDIN-3-YLMETHYL) ANILINE, H32F ORM BURKHOLDERIA PSEUDOMALLEI 1710B STRUCTURAL GENOMICS SSGCID BUPSA.00023.A PYROPHOSPHATASEHYDROLASE SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOU
Ref.: THE ROLE OF MEDICAL STRUCTURAL GENOMICS IN DISCOVER DRUGS FOR INFECTIOUS DISEASES. PLOS COMPUT BIOL V. 5 00530 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
11X A:176;
A:177;
Valid;
Valid;
none;
none;
submit data
184.237 C12 H12 N2 c1ccc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3EJ0 1.96 Å EC: 3.6.1.1 CRYSTAL STRUCTURE OF INORGANIC PYROPHOSPHATASE FROM BURKHOLD PSEUDOMALLEI WITH BOUND N-(PYRIDIN-3-YLMETHYL) ANILINE, H32F ORM BURKHOLDERIA PSEUDOMALLEI 1710B STRUCTURAL GENOMICS SSGCID BUPSA.00023.A PYROPHOSPHATASEHYDROLASE SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOU
Ref.: THE ROLE OF MEDICAL STRUCTURAL GENOMICS IN DISCOVER DRUGS FOR INFECTIOUS DISEASES. PLOS COMPUT BIOL V. 5 00530 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3EJ0 - 11X C12 H12 N2 c1ccc(cc1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3EJ0 - 11X C12 H12 N2 c1ccc(cc1)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3EJ0 - 11X C12 H12 N2 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 11X; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 11X 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3EJ0; Ligand: 11X; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 3ej0.bio2) has 5 residues
No: Leader PDB Ligand Sequence Similarity
1 5MT9 SRO None
Pocket No.: 2; Query (leader) PDB : 3EJ0; Ligand: 11X; 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: 3ej0.bio2) has 5 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3EJ0; Ligand: 11X; 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: 3ej0.bio2) has 5 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3EJ0; Ligand: 11X; Similar sites found with APoc: 113
This union binding pocket(no: 4) in the query (biounit: 3ej0.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 2AG5 NAD 1.02041
2 3H4V NAP 1.53061
3 1T57 FMN 1.53061
4 1YQZ FAD 2.04082
5 2UYQ SAM 2.04082
6 4CQM NAP 2.55102
7 5L53 NAP 2.55102
8 3WDM ADN 2.55102
9 4CIB 7UZ 2.55102
10 1PZO CBT 2.55102
11 4LH0 GLV 2.55102
12 1U1I NAD 2.55102
13 5OCM NAP 3.06122
14 5Y8L NAD 3.06122
15 1J49 NAD 3.06122
16 4XTX 590 3.06122
17 3O9Z NAD 3.06122
18 5A1T NAI 3.06122
19 2QE0 NAP 3.57143
20 4ORM FMN 3.57143
21 4ORM ORO 3.57143
22 4ORM 2V6 3.57143
23 3DAG FEG 3.57143
24 4J7U NAP 3.81944
25 4J7U YTZ 3.81944
26 1Z6Z NAP 3.90071
27 2UUU PL3 4.08163
28 2UUU FAD 4.08163
29 4A0M NAD 4.08163
30 4D3F NAP 4.08163
31 5MKG C2E 4.08163
32 5XVH NAP 4.08163
33 4I9B NAD 4.08163
34 1JQ9 PHE LEU SER TYR LYS 4.13223
35 1MXH DHF 4.59184
36 1MXH NAP 4.59184
37 1EP2 FAD 4.59184
38 2C91 NAP 4.59184
39 2VUT NAD 4.59184
40 3JZ4 NAP 4.59184
41 3X44 PUS 4.59184
42 2BP1 NDP 4.59184
43 4TQG NDP 5.10204
44 3C3N FMN 5.10204
45 4BVA T3 5.10204
46 4BVA NDP 5.10204
47 1GY8 NAD 5.10204
48 2CVZ NDP 5.10204
49 4ZUL UN1 5.10204
50 1ZBQ NAD 5.61225
51 1F20 NAP 5.61225
52 6DNT NAD 5.61225
53 1TLL NAP 5.61225
54 3JQ7 NAP 5.61225
55 1CF2 NAP 5.61225
56 4PZ2 NAD 6.12245
57 4D9C PMP 6.63265
58 6FK3 PPI 6.63265
59 1O9J NAD 6.63265
60 4I3V NAD 7.14286
61 5N5S NAP 7.14286
62 2C29 NAP 7.14286
63 1Z45 NAD 7.14286
64 2C29 DQH 7.14286
65 1FM9 570 7.65306
66 2P4Y C03 7.65306
67 4OE4 NAD 7.65306
68 3H0A D30 7.65306
69 6MVU K4V 8.16327
70 5Z6T NAP 8.16327
71 1MI3 NAD 8.16327
72 5XFV FMN 8.67347
73 6B5G NAD 8.67347
74 6B5G CQY 8.67347
75 1ZQ9 SAM 8.67347
76 5ZCM NDP DTT 9.18367
77 6C5B SAH 9.18367
78 2Z5Y HRM 9.69388
79 2WZM NA7 10.2041
80 3BMN NAP 10.7143
81 3JQB NAP 10.7143
82 3JQG NAP 10.7143
83 4CM8 NAP 10.7143
84 4CLR NAP 10.7143
85 3JQA NAP 10.7143
86 3JQF NAP 10.7143
87 5JCJ NAP 10.7143
88 2WD7 NAP 10.7143
89 3BMQ NAP 10.7143
90 2VZ0 NAP 10.7143
91 2VZ0 D64 10.7143
92 5JDI NAP 10.7143
93 4CMI NAP 10.7143
94 5K6A NAP 10.7143
95 5JDC NAP 10.7143
96 4CM4 NAP 10.7143
97 4CLO NAP 10.7143
98 3BMO NAP 10.7143
99 3JQ8 NAP 10.7143
100 4CME NAP 10.7143
101 4CM9 NAP 10.7143
102 5O98 NAP 11.041
103 4NS3 NAD 11.2245
104 3ABI NAD 11.7347
105 4OKZ 3E9 11.7347
106 3IWJ NAD 12.2449
107 5OJL TXP 13.2653
108 4WAS COO 15.3061
109 4WAS NAP 15.3061
110 4I8P NAD 15.8163
111 4YWV SSN 20.4082
112 5EIN NAP 22.2222
113 3B2Q ATP 23.4694
Pocket No.: 5; Query (leader) PDB : 3EJ0; Ligand: 11X; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3ej0.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3EJ0; Ligand: 11X; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3ej0.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3EJ0; Ligand: 11X; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3ej0.bio3) has 5 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3EJ0; Ligand: 11X; Similar sites found with APoc: 6
This union binding pocket(no: 8) in the query (biounit: 3ej0.bio3) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 4NBW NAD 3.06122
2 5JE8 NAD 3.06122
3 1X7D NAD 3.57143
4 4K26 NDP 4.59184
5 4QED NAP 5.10204
6 3JQ9 NAP 10.7143
Pocket No.: 9; Query (leader) PDB : 3EJ0; Ligand: 11X; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 3ej0.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 3EJ0; Ligand: 11X; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 3ej0.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 3EJ0; Ligand: 11X; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 3ej0.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 3EJ0; Ligand: 11X; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 3ej0.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 13; Query (leader) PDB : 3EJ0; Ligand: 11X; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 13) in the query (biounit: 3ej0.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 14; Query (leader) PDB : 3EJ0; Ligand: 11X; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 14) in the query (biounit: 3ej0.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 15; Query (leader) PDB : 3EJ0; Ligand: 11X; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 15) in the query (biounit: 3ej0.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 16; Query (leader) PDB : 3EJ0; Ligand: 11X; Similar sites found with APoc: 4
This union binding pocket(no: 16) in the query (biounit: 3ej0.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 3A4X NAG NAG NAG NDG 3.57143
2 4NBT NAD 4.08163
3 4XB2 NDP 5.61225
4 3TKY SAH 18.8776
Pocket No.: 17; Query (leader) PDB : 3EJ0; Ligand: 11X; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 17) in the query (biounit: 3ej0.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 18; Query (leader) PDB : 3EJ0; Ligand: 11X; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 18) in the query (biounit: 3ej0.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 19; Query (leader) PDB : 3EJ0; Ligand: 11X; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 19) in the query (biounit: 3ej0.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 20; Query (leader) PDB : 3EJ0; Ligand: 11X; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 20) in the query (biounit: 3ej0.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
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