Receptor
PDB id Resolution Class Description Source Keywords
1XVV 2.4 Å EC: 2.8.3.- CRYSTAL STRUCTURE OF CAIB MUTANT D169A IN COMPLEX WITH CARNI ESCHERICHIA COLI CAIB COA-TRANSFERASE CARNITYL-COA ASP MUTANT TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF ESCHERICHIA COLI CROTONOBETAIN CARNITINE COA-TRANSFERASE (CAIB) AND ITS COMPLEXES AND CARNITINYL-COA. BIOCHEMISTRY V. 44 5728 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CCQ A:501;
Valid;
none;
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910.718 C28 H49 N8 O18 P3 S CC(C)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1XVV 2.4 Å EC: 2.8.3.- CRYSTAL STRUCTURE OF CAIB MUTANT D169A IN COMPLEX WITH CARNI ESCHERICHIA COLI CAIB COA-TRANSFERASE CARNITYL-COA ASP MUTANT TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF ESCHERICHIA COLI CROTONOBETAIN CARNITINE COA-TRANSFERASE (CAIB) AND ITS COMPLEXES AND CARNITINYL-COA. BIOCHEMISTRY V. 44 5728 2005
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1XVV - CCQ C28 H49 N8 O18 P3 S CC(C)(CO[P....
2 1XVT - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
3 1XVU - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1XVV - CCQ C28 H49 N8 O18 P3 S CC(C)(CO[P....
2 1XVT - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
3 1XVU - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1XVV - CCQ C28 H49 N8 O18 P3 S CC(C)(CO[P....
2 1XVT - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
3 1XVU - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CCQ; Similar ligands found: 137
No: Ligand ECFP6 Tc MDL keys Tc
1 CCQ 1 1
2 HGG 0.784173 0.934783
3 3HC 0.775362 0.945055
4 IVC 0.775362 0.945055
5 1VU 0.773723 0.945652
6 BCO 0.76259 0.934783
7 CAA 0.757143 0.945055
8 1HE 0.75 0.956522
9 MLC 0.75 0.934783
10 ACO 0.744526 0.945652
11 HDC 0.741497 0.935484
12 SCA 0.739437 0.934783
13 HXC 0.736111 0.935484
14 3KK 0.733813 0.956044
15 FYN 0.733813 0.934066
16 CAO 0.729927 0.904255
17 COS 0.729927 0.913979
18 FAQ 0.729167 0.934783
19 OXK 0.728571 0.934783
20 CO8 0.726027 0.935484
21 GRA 0.724138 0.934783
22 CO6 0.723404 0.956044
23 COW 0.722222 0.924731
24 5F9 0.721088 0.935484
25 UCC 0.721088 0.935484
26 DCC 0.721088 0.935484
27 MFK 0.721088 0.935484
28 ST9 0.721088 0.935484
29 MYA 0.721088 0.935484
30 TGC 0.719178 0.945652
31 2MC 0.71831 0.915789
32 SOP 0.716312 0.956044
33 MC4 0.715278 0.926316
34 CS8 0.711409 0.946237
35 KFV 0.710345 0.897959
36 MCA 0.708333 0.945652
37 COO 0.708333 0.934783
38 0T1 0.708029 0.913043
39 DCA 0.705882 0.913043
40 BCA 0.705479 0.924731
41 30N 0.705036 0.858586
42 COK 0.704225 0.913979
43 YXR 0.703448 0.87
44 YXS 0.703448 0.87
45 CMC 0.699301 0.934783
46 BYC 0.69863 0.934783
47 1GZ 0.69863 0.945652
48 IRC 0.69863 0.945055
49 COA 0.695652 0.934066
50 FAM 0.695035 0.893617
51 4CA 0.693878 0.924731
52 2CP 0.691781 0.945652
53 2NE 0.691275 0.914894
54 A1S 0.689655 0.934783
55 2KQ 0.687075 0.935484
56 COF 0.687075 0.914894
57 YNC 0.686275 0.924731
58 PLM COA 0.682119 0.924731
59 COA PLM 0.682119 0.924731
60 ETB 0.681159 0.902174
61 AMX 0.680851 0.923077
62 1CZ 0.68 0.924731
63 HMG 0.68 0.923913
64 SCO 0.676056 0.913043
65 CMX 0.676056 0.913043
66 3CP 0.675676 0.934783
67 FCX 0.671329 0.884211
68 CAJ 0.671233 0.913979
69 MRS 0.668831 0.935484
70 MRR 0.668831 0.935484
71 HAX 0.666667 0.893617
72 WCA 0.666667 0.914894
73 KGJ 0.666667 0.877551
74 J5H 0.664516 0.934783
75 4CO 0.664474 0.924731
76 NMX 0.664384 0.867347
77 4KX 0.662338 0.905263
78 8Z2 0.660256 0.925532
79 01A 0.660131 0.895833
80 0ET 0.660131 0.935484
81 SCD 0.659864 0.913043
82 CIC 0.657895 0.934783
83 KGP 0.657534 0.87
84 YZS 0.657534 0.87
85 CA6 0.657534 0.888889
86 MCD 0.657534 0.913979
87 COA FLC 0.65493 0.923077
88 DAK 0.653846 0.946237
89 0FQ 0.653595 0.934783
90 NHQ 0.651899 0.945055
91 UOQ 0.651613 0.935484
92 NHM 0.651613 0.935484
93 NHW 0.651613 0.935484
94 1CV 0.645161 0.934783
95 KGA 0.642384 0.868687
96 LCV 0.64 0.861386
97 SO5 0.64 0.861386
98 YE1 0.64 0.903226
99 01K 0.639752 0.956044
100 HFQ 0.636943 0.914894
101 UCA 0.634731 0.935484
102 1HA 0.63354 0.914894
103 CA8 0.631579 0.851485
104 S0N 0.625806 0.893617
105 COT 0.625767 0.934783
106 F8G 0.625767 0.896907
107 7L1 0.608108 0.945652
108 ASP ASP ASP ILE CMC NH2 0.607143 0.913979
109 CA5 0.6 0.895833
110 CA3 0.598802 0.934783
111 CO7 0.587097 0.934783
112 93M 0.579545 0.924731
113 93P 0.578035 0.924731
114 N9V 0.575 0.884211
115 5TW 0.565217 0.896907
116 4BN 0.565217 0.896907
117 COD 0.561644 0.923077
118 ACE SER ASP ALY THR NH2 COA 0.548913 0.934783
119 JBT 0.542105 0.878788
120 OXT 0.537634 0.916667
121 PAP 0.53125 0.758242
122 BSJ 0.502645 0.905263
123 PPS 0.485075 0.707071
124 191 0.473054 0.87
125 A3P 0.472868 0.747253
126 0WD 0.461538 0.739583
127 SFC 0.441341 0.956522
128 RFC 0.441341 0.956522
129 PUA 0.420732 0.768421
130 3AM 0.415385 0.736264
131 ATP A A A 0.413333 0.73913
132 ATP A 0.413333 0.73913
133 PTJ 0.412162 0.815217
134 PAX 0.410714 0.762887
135 A A A 0.408163 0.78022
136 9BG 0.401235 0.739583
137 ATR 0.4 0.747253
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1XVV; Ligand: CCQ; 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: 1xvv.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1XVV; Ligand: CCQ; 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: 1xvv.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
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