Receptor
PDB id Resolution Class Description Source Keywords
3IP8 1.5 Å EC: 4.1.1.76 CRYSTAL STRUCTURE OF ARYLMALONATE DECARBOXYLASE (AMDASE) FROM BORDATELLA BRONCHISEPTIC IN COMPLEX WITH B ENZYLPHOSPHONATE BORDETELLA BRONCHISEPTICA ARYLMALONATE DECARBOXYLASE BENZYLPHOSPHONATE COMPLEX DECARBOXYLASE LYASE
Ref.: STRUCTURE-GUIDED DIRECTED EVOLUTION OF ALKENYL AND ARYLMALONATE DECARBOXYLASES. ANGEW.CHEM.INT.ED.ENGL. V. 48 7691 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
B85 A:249;
Valid;
none;
Ki = 5.2 mM
172.118 C7 H9 O3 P c1ccc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3IP8 1.5 Å EC: 4.1.1.76 CRYSTAL STRUCTURE OF ARYLMALONATE DECARBOXYLASE (AMDASE) FROM BORDATELLA BRONCHISEPTIC IN COMPLEX WITH B ENZYLPHOSPHONATE BORDETELLA BRONCHISEPTICA ARYLMALONATE DECARBOXYLASE BENZYLPHOSPHONATE COMPLEX DECARBOXYLASE LYASE
Ref.: STRUCTURE-GUIDED DIRECTED EVOLUTION OF ALKENYL AND ARYLMALONATE DECARBOXYLASES. ANGEW.CHEM.INT.ED.ENGL. V. 48 7691 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3IXL - PAC C8 H8 O2 c1ccc(cc1)....
2 3IP8 Ki = 5.2 mM B85 C7 H9 O3 P c1ccc(cc1)....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3IXL - PAC C8 H8 O2 c1ccc(cc1)....
2 3IP8 Ki = 5.2 mM B85 C7 H9 O3 P c1ccc(cc1)....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3IXL - PAC C8 H8 O2 c1ccc(cc1)....
2 3IP8 Ki = 5.2 mM B85 C7 H9 O3 P c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: B85; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 B85 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3IP8; Ligand: B85; Similar sites found: 66
This union binding pocket(no: 1) in the query (biounit: 3ip8.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4K49 HFQ 0.01719 0.41869 None
2 4D86 ADP 0.01447 0.40588 1.6129
3 5EB4 FAD 0.03632 0.40952 2.01613
4 4YDS ATP 0.01353 0.40375 2.19298
5 4AG5 ADP 0.01454 0.40509 2.41935
6 3ZQ6 ADP ALF 0.02447 0.40228 2.41935
7 2OUA AES 0.01462 0.40291 2.65957
8 1GOJ ADP 0.02366 0.40148 2.82258
9 1S8F GDP 0.02754 0.40103 2.82486
10 4M7V NAP 0.02785 0.40568 2.85714
11 2DX7 CIT 0.003469 0.42764 3.07018
12 1IY8 NAD 0.02777 0.40574 3.22581
13 2J5V PCA 0.01442 0.40556 3.22581
14 4AUT FAD 0.04455 0.40217 3.22581
15 4E13 NAD 0.0193 0.40143 3.22581
16 3B9Q MLI 0.002621 0.45474 3.62903
17 3W6G FLC 0.005212 0.40075 3.7037
18 1VBO MAN 0.00714 0.41585 4.02685
19 1S7G NAD 0.0154 0.41883 4.03226
20 4AF0 IMP 0.02192 0.4003 4.03226
21 3IID APR 0.01938 0.41004 4.2654
22 1GXU 2HP 0.002123 0.44341 4.3956
23 3UYK 0CX 0.02976 0.40849 4.43548
24 4CVN ADP 0.01302 0.40457 4.71204
25 5G5G FAD 0.0205 0.42266 4.80349
26 2JFN GLU 0.004883 0.41577 4.83871
27 2PTZ PAH 0.01117 0.40564 4.83871
28 2Q2V NAD 0.02928 0.40456 4.83871
29 2FWP ICR 0.01295 0.40049 4.91803
30 3AD8 NAD 0.02266 0.4136 5.24194
31 3PFD FDA 0.0316 0.41004 5.24194
32 4JEM C5P 0.01048 0.41271 5.29412
33 3QVP FAD 0.04122 0.40825 5.48885
34 4JB1 NAP 0.04799 0.40778 6.04839
35 4JB1 FAD 0.04948 0.40778 6.04839
36 4NBT NAD 0.02352 0.40705 6.25
37 2V2G BEZ 0.0007994 0.40601 6.45161
38 1N62 FAD 0.001732 0.47563 6.62651
39 1W0J ADP BEF 0.006991 0.41939 6.85484
40 1JQI FAD 0.02271 0.41561 6.85484
41 2GZM DGL 0.006783 0.4091 7.25806
42 2JFQ DGL 0.01026 0.40068 7.66129
43 1FFU FAD 0.002149 0.46851 8.06452
44 3HRD FAD 0.01004 0.43895 8.06452
45 2VAR KDG 0.004171 0.42148 8.06452
46 2VAR KDF 0.004357 0.42059 8.06452
47 5L4S 6KX 0.02188 0.41744 8.06452
48 5L4S NAP 0.02188 0.41744 8.06452
49 5B19 TLA 0.01229 0.40127 8.62069
50 1RYO OXL 0.0078 0.41369 8.87097
51 1EGD FAD 0.02791 0.4089 9.09091
52 4GOX A3P 0.01898 0.40338 9.27419
53 3HAD NAD 0.04524 0.40989 10.0806
54 2ZJ3 G6P 0.007051 0.42108 10.4839
55 5KZD RCJ 0.01174 0.40461 10.8871
56 1EBG PAH 0.007968 0.41665 11.6935
57 2MBR FAD 0.04522 0.41399 12.0968
58 3LRE ADP 0.02221 0.40213 12.5
59 1X9I G6Q 0.00315 0.41667 14.1129
60 1YC5 NCA 0.001819 0.46165 14.2276
61 4BUZ NAD 0.004588 0.44151 14.2276
62 4BUZ OCZ 0.005515 0.44151 14.2276
63 4BUZ OAD 0.005515 0.44151 14.2276
64 2IW1 U2F 0.02453 0.40357 17.7419
65 2VOH CIT 0.02263 0.40469 19.2308
66 5HRA DAS 0.0004235 0.46817 24.5968
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