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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...
View in 3D viewer
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 with APoc: 164
This union binding pocket(no: 1) in the query (biounit: 3ip8.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 4K49 HFQ None
2 1M7G ADX None
3 2A1X AKG 0.806452
4 5JVB 2PO 1.20968
5 2AWN ADP 1.6129
6 4D86 ADP 1.6129
7 4U00 ADP 1.63934
8 5EB4 FAD 2.01613
9 5BSH PRO 2.01613
10 2PV7 NAD 2.01613
11 4YDS ATP 2.19298
12 2XZ9 PYR 2.41935
13 3DUV KDO 2.41935
14 1UDY CS8 2.41935
15 1UDY FAD 2.41935
16 4GKY MAN 2.41935
17 4AG5 ADP 2.41935
18 3ZQ6 ADP ALF 2.41935
19 1F0X FAD 2.45184
20 5O98 NAP 2.52366
21 5LX9 OLB 2.60586
22 2PZE ATP 2.62009
23 2OUA AES 2.65957
24 1YTM ATP 2.82258
25 3VPD CIT 2.82258
26 2D2F ADP 2.82258
27 1FDJ 13P 2.82258
28 3AXB FAD 2.82258
29 1BG2 ADP 2.82258
30 1GOJ ADP 2.82258
31 1S8F GDP 2.82486
32 4M7V NAP 2.85714
33 2DX7 CIT 3.07018
34 2J5V PCA 3.22581
35 4X7R 3YW 3.22581
36 4X7R UDP 3.22581
37 1IY8 NAD 3.22581
38 4AUT FAD 3.22581
39 1ZUW DGL 3.22581
40 4E13 NAD 3.22581
41 3TTM PUT 3.22581
42 1T5C ADP 3.22581
43 2OG2 MLI 3.62903
44 3B9Q MLI 3.62903
45 4ZCW 4NG 3.62903
46 4Z87 5GP 3.62903
47 4L1F FAD 3.62903
48 4Z0G 5GP 3.62903
49 3W6G FLC 3.7037
50 5TQZ GLC 4
51 1VBO MAN 4.02685
52 5O2J 2PO 4.03226
53 1S7G NAD 4.03226
54 1X8J A3P 4.03226
55 3X0V FAD 4.03226
56 1KQF MGD 4.03226
57 4Z0H NAD 4.03226
58 4AF0 IMP 4.03226
59 5T2Z 017 4.0404
60 3IID APR 4.2654
61 1GXU 2HP 4.3956
62 5LV1 78T 4.43548
63 4ZVV NAD 4.43548
64 4ZVV GN0 4.43548
65 3UYK 0CX 4.43548
66 4CVN ADP 4.71204
67 4K7O EKZ 4.7619
68 5G5G FAD 4.80349
69 2JFN GLU 4.83871
70 2PTZ PAH 4.83871
71 2Q2V NAD 4.83871
72 5EJ2 NAD 4.83871
73 2WOJ ADP ALF 4.83871
74 3ZS9 ADP ALF 4.83871
75 1RRC ADP 4.83871
76 2FWP ICR 4.91803
77 5YS9 FAD 5.24194
78 5JFL NAD 5.24194
79 1G4U GDP 5.24194
80 3AD8 NAD 5.24194
81 3PFD FDA 5.24194
82 2C6Q NDP 5.24194
83 2C6Q IMP 5.24194
84 3BY9 SIN 5.24194
85 4JEM C5P 5.29412
86 3QVP FAD 5.48885
87 6F5W KG1 5.64516
88 3RT4 LP5 5.84795
89 4JB1 NAP 6.04839
90 4JB1 FAD 6.04839
91 5K5Z ANP 6.04839
92 6B92 SAH 6.04839
93 3A76 SPD 6.25
94 4NBT NAD 6.25
95 2V2G BEZ 6.45161
96 1T3Q FAD 6.45161
97 5Y9D FAD 6.45161
98 1U72 NDP 6.45161
99 1U72 MTX 6.45161
100 3FV1 DYH 6.45161
101 5NM7 GLY 6.45161
102 1N62 FAD 6.62651
103 1HE1 GDP 6.66667
104 4AMV F6R 6.85484
105 5Y6Q FAD 6.85484
106 1W0J ADP BEF 6.85484
107 1JQI FAD 6.85484
108 2KIN ADP 7
109 1Z82 NDP 7.25806
110 2GZM DGL 7.25806
111 5WHU SIA 7.38255
112 1IIM TTP 7.53425
113 4X1B MLI 7.66129
114 2JFQ DGL 7.66129
115 3R35 4CO 7.94702
116 1FFU FAD 8.06452
117 3HRD FAD 8.06452
118 5ME4 HP4 8.06452
119 5L4S 6KX 8.06452
120 5L4S NAP 8.06452
121 2VAR KDG 8.06452
122 3B8I OXL 8.06452
123 2VAR KDF 8.06452
124 1A99 PUT 8.06452
125 4ZOH FAD 8.46774
126 1TX4 ALF GDP 8.47458
127 5B19 TLA 8.62069
128 1RYO OXL 8.87097
129 5ODQ FAD 8.87097
130 1H65 GDP 8.87097
131 1EGD FAD 9.09091
132 4GOX A3P 9.27419
133 1SJD NPG 9.67742
134 3ITJ CIT 10.0592
135 1RM6 FAD 10.0806
136 3HAD NAD 10.0806
137 3V1Y NAD 10.0806
138 2CK3 ANP 10.274
139 2CK3 ADP 10.274
140 2ZJ3 G6P 10.4839
141 1VL8 NAP 10.4839
142 5HSA FAS 10.8871
143 5KZD RCJ 10.8871
144 4B5W PYR 11.2903
145 1EBG PAH 11.6935
146 2MBR FAD 12.0968
147 3HU3 AGS 12.0968
148 3NRZ FAD 12.0968
149 1E6W NAD 12.0968
150 3LRE ADP 12.5
151 1X9I G6Q 14.1129
152 1YC5 NCA 14.2276
153 4BUZ OCZ 14.2276
154 4BUZ NAD 14.2276
155 4BUZ OAD 14.2276
156 1HSK FAD 14.7239
157 4YSW NAI 17.7419
158 4YSW FAD 17.7419
159 2IW1 U2F 17.7419
160 6H3O FAD 18.9516
161 5XKT GNP 19
162 2VOH CIT 19.2308
163 5HRA DAS 24.5968
164 2DYS PGV 28.2609
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