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;
submit data
910.718 C28 H49 N8 O18 P3 S CC(C)...
View in 3D viewer
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 4 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 (2D)
Ligand no: 1; Ligand: CCQ; Similar ligands found: 146
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 MLC 0.75 0.934783
9 1HE 0.75 0.956522
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 COS 0.729927 0.913979
17 CAO 0.729927 0.904255
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 DCC 0.721088 0.935484
25 MYA 0.721088 0.935484
26 5F9 0.721088 0.935484
27 ST9 0.721088 0.935484
28 MFK 0.721088 0.935484
29 UCC 0.721088 0.935484
30 BUA COA 0.72028 0.923913
31 TGC 0.719178 0.945652
32 2MC 0.71831 0.915789
33 SOP 0.716312 0.956044
34 MC4 0.715278 0.926316
35 CS8 0.711409 0.946237
36 KFV 0.710345 0.897959
37 COO 0.708333 0.934783
38 MCA 0.708333 0.945652
39 0T1 0.708029 0.913043
40 DCA 0.705882 0.913043
41 BCA 0.705479 0.924731
42 30N 0.705036 0.858586
43 COK 0.704225 0.913979
44 YXS 0.703448 0.87
45 YXR 0.703448 0.87
46 CMC 0.699301 0.934783
47 BYC 0.69863 0.934783
48 1GZ 0.69863 0.945652
49 IRC 0.69863 0.945055
50 6NA COA 0.695946 0.924731
51 COA 0.695652 0.934066
52 FAM 0.695035 0.893617
53 4CA 0.693878 0.924731
54 2CP 0.691781 0.945652
55 2NE 0.691275 0.914894
56 A1S 0.689655 0.934783
57 COF 0.687075 0.914894
58 2KQ 0.687075 0.935484
59 YNC 0.686275 0.924731
60 X90 COA 0.682119 0.924731
61 PLM COA 0.682119 0.924731
62 EO3 COA 0.682119 0.924731
63 DCR COA 0.682119 0.924731
64 DAO COA 0.682119 0.924731
65 MYR COA 0.682119 0.924731
66 DKA COA 0.682119 0.924731
67 ETB 0.681159 0.902174
68 AMX 0.680851 0.923077
69 1CZ 0.68 0.924731
70 HMG 0.68 0.923913
71 CMX 0.676056 0.913043
72 SCO 0.676056 0.913043
73 3CP 0.675676 0.934783
74 FCX 0.671329 0.884211
75 CAJ 0.671233 0.913979
76 MRS 0.668831 0.935484
77 MRR 0.668831 0.935484
78 WCA 0.666667 0.914894
79 KGJ 0.666667 0.877551
80 HAX 0.666667 0.893617
81 J5H 0.664516 0.934783
82 4CO 0.664474 0.924731
83 NMX 0.664384 0.867347
84 4KX 0.662338 0.905263
85 8Z2 0.660256 0.925532
86 0ET 0.660131 0.935484
87 01A 0.660131 0.895833
88 SCD 0.659864 0.913043
89 CIC 0.657895 0.934783
90 MCD 0.657534 0.913979
91 YZS 0.657534 0.87
92 KGP 0.657534 0.87
93 CA6 0.657534 0.888889
94 COA FLC 0.65493 0.923077
95 DAK 0.653846 0.946237
96 0FQ 0.653595 0.934783
97 NHQ 0.651899 0.945055
98 UOQ 0.651613 0.935484
99 NHM 0.651613 0.935484
100 NHW 0.651613 0.935484
101 1CV 0.645161 0.934783
102 KGA 0.642384 0.868687
103 YE1 0.64 0.903226
104 SO5 0.64 0.861386
105 LCV 0.64 0.861386
106 01K 0.639752 0.956044
107 HFQ 0.636943 0.914894
108 UCA 0.634731 0.935484
109 1HA 0.63354 0.914894
110 CA8 0.631579 0.851485
111 S0N 0.625806 0.893617
112 COT 0.625767 0.934783
113 F8G 0.625767 0.896907
114 7L1 0.608108 0.945652
115 ASP ASP ASP ILE NH2 CMC 0.607143 0.913979
116 CA5 0.6 0.895833
117 RMW 0.6 0.956522
118 CA3 0.598802 0.934783
119 CO7 0.587097 0.934783
120 93M 0.579545 0.924731
121 93P 0.578035 0.924731
122 N9V 0.575 0.884211
123 5TW 0.565217 0.896907
124 4BN 0.565217 0.896907
125 COD 0.561644 0.923077
126 MET VAL ASN ALA CMC 0.554945 0.934783
127 ACE SER ASP ALY THR NH2 COA 0.548913 0.934783
128 JBT 0.542105 0.878788
129 OXT 0.537634 0.916667
130 PAP 0.53125 0.758242
131 ACE MET LEU GLY PRO NH2 COA 0.510204 0.934783
132 5AD NJS 0.502825 0.895833
133 BSJ 0.502645 0.905263
134 PPS 0.485075 0.707071
135 A3P 0.472868 0.747253
136 0WD 0.461538 0.739583
137 SFC 0.441341 0.956522
138 RFC 0.441341 0.956522
139 PUA 0.420732 0.768421
140 3AM 0.415385 0.736264
141 ATP A A A 0.413333 0.73913
142 ATP A 0.413333 0.73913
143 PTJ 0.412162 0.815217
144 PAX 0.410714 0.762887
145 9BG 0.401235 0.739583
146 ATR 0.4 0.747253
Similar Ligands (3D)
Ligand no: 1; Ligand: CCQ; Similar ligands found: 0
No: Ligand Similarity coefficient
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
APoc FAQ
Feedback