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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)...
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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: 123
No: Ligand ECFP6 Tc MDL keys Tc
1 CCQ 1 1
2 HGG 0.784173 0.934783
3 IVC 0.775362 0.945055
4 3HC 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 FYN 0.733813 0.934066
15 3KK 0.733813 0.956044
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 MYA 0.721088 0.935484
25 ST9 0.721088 0.935484
26 UCC 0.721088 0.935484
27 DCC 0.721088 0.935484
28 MFK 0.721088 0.935484
29 5F9 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 MCA 0.708333 0.945652
36 COO 0.708333 0.934783
37 0T1 0.708029 0.913043
38 DCA 0.705882 0.913043
39 BCA 0.705479 0.924731
40 30N 0.705036 0.858586
41 COK 0.704225 0.913979
42 CMC 0.699301 0.934783
43 1GZ 0.69863 0.945652
44 BYC 0.69863 0.934783
45 IRC 0.69863 0.945055
46 COA 0.695652 0.934066
47 FAM 0.695035 0.893617
48 4CA 0.693878 0.924731
49 2CP 0.691781 0.945652
50 2NE 0.691275 0.914894
51 A1S 0.689655 0.934783
52 COF 0.687075 0.914894
53 2KQ 0.687075 0.935484
54 YNC 0.686275 0.924731
55 COA PLM 0.682119 0.924731
56 PLM COA 0.682119 0.924731
57 ETB 0.681159 0.902174
58 AMX 0.680851 0.923077
59 HMG 0.68 0.923913
60 1CZ 0.68 0.924731
61 CMX 0.676056 0.913043
62 SCO 0.676056 0.913043
63 3CP 0.675676 0.934783
64 FCX 0.671329 0.884211
65 CAJ 0.671233 0.913979
66 MRS 0.668831 0.935484
67 MRR 0.668831 0.935484
68 WCA 0.666667 0.914894
69 HAX 0.666667 0.893617
70 4CO 0.664474 0.924731
71 NMX 0.664384 0.867347
72 4KX 0.662338 0.905263
73 8Z2 0.660256 0.925532
74 0ET 0.660131 0.935484
75 01A 0.660131 0.895833
76 SCD 0.659864 0.913043
77 CIC 0.657895 0.934783
78 CA6 0.657534 0.888889
79 MCD 0.657534 0.913979
80 DAK 0.653846 0.946237
81 0FQ 0.653595 0.934783
82 NHQ 0.651899 0.945055
83 UOQ 0.651613 0.935484
84 NHM 0.651613 0.935484
85 NHW 0.651613 0.935484
86 1CV 0.645161 0.934783
87 YE1 0.64 0.903226
88 01K 0.639752 0.956044
89 HFQ 0.636943 0.914894
90 UCA 0.634731 0.935484
91 1HA 0.63354 0.914894
92 CA8 0.631579 0.851485
93 S0N 0.625806 0.893617
94 COT 0.625767 0.934783
95 F8G 0.625767 0.896907
96 7L1 0.608108 0.945652
97 ASP ASP ASP ILE CMC NH2 0.607143 0.913979
98 CA5 0.6 0.895833
99 CA3 0.598802 0.934783
100 CO7 0.587097 0.934783
101 93M 0.579545 0.924731
102 93P 0.578035 0.924731
103 4BN 0.565217 0.896907
104 5TW 0.565217 0.896907
105 COD 0.561644 0.923077
106 ACE SER ASP ALY THR NH2 COA 0.548913 0.934783
107 JBT 0.542105 0.878788
108 OXT 0.537634 0.916667
109 PAP 0.53125 0.758242
110 BSJ 0.502645 0.905263
111 PPS 0.485075 0.707071
112 191 0.473054 0.87
113 A3P 0.472868 0.747253
114 0WD 0.461538 0.739583
115 RFC 0.441341 0.956522
116 SFC 0.441341 0.956522
117 PUA 0.420732 0.768421
118 3AM 0.415385 0.736264
119 ATP A A A 0.413333 0.73913
120 PTJ 0.412162 0.815217
121 PAX 0.410714 0.762887
122 A A A 0.408163 0.78022
123 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: 59
This union binding pocket(no: 1) in the query (biounit: 1xvv.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 3OKP GDD 1.01523
2 4A59 AMP 1.47059
3 3FJO FMN 1.47059
4 3V1Y NAD 1.78042
5 1XF1 CIT 1.96078
6 1RZU ADP 1.96078
7 5U97 PIT 1.96078
8 2QLU ADE 2.2293
9 4NON GDP 2.30769
10 1CER NAD 2.41692
11 4H2D FMN 2.42424
12 5F7J ADE 2.5
13 4E13 NAD 2.82686
14 2UYQ SAM 2.90323
15 1GPM CIT 2.94118
16 1SJN DUP 2.94118
17 1KJ8 GAR 3.06905
18 5OCQ CIT 3.15789
19 1B1C FMN 3.31492
20 3RKR NAP 3.43511
21 2F1K NAP 3.58423
22 1TL2 NDG 3.81356
23 1VMK GUN 3.97112
24 5YSN 5AD 4.0678
25 1RJW ETF 4.12979
26 3H8V ATP 4.16667
27 6FDF SAH 4.19162
28 1BXK NAD 4.50704
29 5W5R PYR 4.65686
30 1TE2 PGA 4.86726
31 4Y4V DAL 4.90196
32 6E1Q CFA 5.04202
33 3AKI AH8 5.14706
34 4OXX FMN 5.55556
35 3ZJX BOG 5.88235
36 5JY4 ISC 6.13811
37 1L5Y BEF 6.45161
38 3AB4 LYS 6.74157
39 2BOS GLA GAL GLC NBU 7.35294
40 1ZGA SAH 7.84314
41 2NGR GDP 7.8534
42 1ZEM NAD 8.01527
43 2FKA BEF 8.52713
44 3FGZ BEF 8.59375
45 3IWD M2T 8.82353
46 1B8U NAD 10.3343
47 1C1X HFA 10.4225
48 5BWD FUM 11.7647
49 5C2N NAG 12.5
50 1VKF CIT 12.766
51 2PV7 NAD 13.4228
52 5TVI O8N 16.3043
53 1MFI FHC 19.2982
54 4DS0 A2G GAL NAG FUC 22.0859
55 2VJM COA 24.7549
56 1VGR COA 24.7549
57 2GCE RFC 39.1667
58 2GCE SFC 39.1667
59 1Q7E MET 41.6667
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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