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Receptor
PDB id Resolution Class Description Source Keywords
5FAW 1.85 Å EC: 4.3.99.4 T502A MUTANT OF CHOLINE TMA-LYASE DESULFOVIBRIO ALASKENSIS MUTANT RADICAL LYASE
Ref.: MOLECULAR BASIS OF C-N BOND CLEAVAGE BY THE GLYCYL ENZYME CHOLINE TRIMETHYLAMINE-LYASE. CELL CHEM BIOL V. 23 1206 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA A:901;
A:907;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
CHT A:908;
B:902;
Valid;
Valid;
none;
none;
submit data
104.171 C5 H14 N O C[N+]...
MLI A:904;
A:905;
B:901;
A:903;
A:906;
A:902;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
102.046 C3 H2 O4 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5FAW 1.85 Å EC: 4.3.99.4 T502A MUTANT OF CHOLINE TMA-LYASE DESULFOVIBRIO ALASKENSIS MUTANT RADICAL LYASE
Ref.: MOLECULAR BASIS OF C-N BOND CLEAVAGE BY THE GLYCYL ENZYME CHOLINE TRIMETHYLAMINE-LYASE. CELL CHEM BIOL V. 23 1206 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5FAU - CHT C5 H14 N O C[N+](C)(C....
2 5FAW - CHT C5 H14 N O C[N+](C)(C....
3 5FAY - CHT C5 H14 N O C[N+](C)(C....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 44 families.
1 5A0U - CHT C5 H14 N O C[N+](C)(C....
2 5FAU - CHT C5 H14 N O C[N+](C)(C....
3 5FAW - CHT C5 H14 N O C[N+](C)(C....
4 5FAY - CHT C5 H14 N O C[N+](C)(C....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 5A0U - CHT C5 H14 N O C[N+](C)(C....
2 5FAU - CHT C5 H14 N O C[N+](C)(C....
3 5FAW - CHT C5 H14 N O C[N+](C)(C....
4 5FAY - CHT C5 H14 N O C[N+](C)(C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CHT; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 CHT 1 1
2 ETM 0.411765 0.78125
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5FAW; Ligand: CHT; Similar sites found with APoc: 94
This union binding pocket(no: 1) in the query (biounit: 5faw.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 2VW1 DAN 1.14778
2 4UAL 3FV 1.67064
3 4M52 FAD 1.71674
4 2A8X FAD 1.72414
5 3VP6 HLD 1.76125
6 1TLL FMN 1.88953
7 4WOV 3SM 1.89274
8 5EH0 5NW 1.93798
9 1UKZ AMP 1.97044
10 1UKZ ADP 1.97044
11 2WME NAP 2.04082
12 2WOX NDP 2.04499
13 4WOP CTP 2.22222
14 4Y85 499 2.40964
15 1VFS DCS 2.45399
16 1YIQ PQQ 2.46734
17 2WZF BGC 2.47619
18 5X1M THG 2.53165
19 5X1M DHB 2.53165
20 3T4L ZEA 2.59259
21 5EYG NAP 2.64151
22 1KC7 PPR 2.69939
23 1GQ2 NAP 2.7027
24 2X7J TPP 2.81457
25 1VBH PEP 2.82209
26 5T8O 76Z 2.86533
27 1GZ4 ATP 2.90381
28 1DIG NAP 2.94118
29 6AC9 ANP 2.97297
30 3LL5 IPE 3.21285
31 3LL5 ADP 3.21285
32 4IV9 TSR 3.2316
33 3SIG AR6 3.2491
34 2VD9 IN5 3.32481
35 2VD9 EPC 3.32481
36 3R77 QLI 3.34928
37 5TO8 7FM 3.5461
38 1NIU DCS 3.60825
39 6GAS FAD 3.62538
40 4WKB TDI 3.68852
41 4GA6 AMP 3.7037
42 1UA4 BGC 3.73626
43 1UA4 GLC 3.73626
44 1V1A ADP 3.8835
45 1V1A KDG 3.8835
46 1I8T FAD 4.35967
47 5X2Z 3LM 4.52261
48 4MO2 FDA 4.61957
49 4WCX MET 4.79167
50 5KGS 6SR 4.814
51 3NUG NAD 4.8583
52 5NBW 8SK 4.95496
53 2IW1 U2F 5.08021
54 3CTL S6P 5.19481
55 3SXN COA 5.21327
56 5HWC FK5 5.21739
57 1ZUI SKM 5.35714
58 1Z83 AP5 5.61225
59 2YKL NLD 5.66038
60 2HJR APR 5.79268
61 1NF8 ISC 5.7971
62 5KY3 GFB 6.19718
63 3Q60 ATP 6.19946
64 3ITJ FAD 6.21302
65 2HYQ MAN MAN 6.55738
66 2WVZ KIF 6.58602
67 1FFU CDP 6.74847
68 6FLZ MMA 6.94444
69 4ZDC CO8 7
70 5O0J GLC 7.06402
71 3OGN 3OG 7.25806
72 1Y4Z PCI 7.55556
73 2I8T GDD 7.78443
74 3VZ3 SSN 7.87746
75 3KV8 FAH 7.91367
76 3WQD PLP 999 7.94872
77 5DKK FMN 8.27586
78 1J0D 5PA 8.79765
79 2XZ9 PYR 9.25926
80 1GXS DKA 9.49367
81 2C49 ADN 9.60265
82 1N6B DMZ 9.72516
83 3GGU 017 10.101
84 4WUJ FMN 10.2041
85 4X7Y SAH 10.9489
86 3QXV MTX 11.1111
87 4CUB GAL NAG 11.4754
88 1J5P NAD 13.0435
89 3B1Q NOS 13.8037
90 5TWJ SAM 14.1975
91 4CQM NAP 14.9425
92 4K30 NLG 15
93 1H16 PYR 31.6206
94 2YAJ 4HP 38.0368
Pocket No.: 2; Query (leader) PDB : 5FAW; Ligand: CHT; Similar sites found with APoc: 18
This union binding pocket(no: 2) in the query (biounit: 5faw.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 3AB1 FAD 2.22222
2 5C9P FUC 2.3622
3 4AUT FAD 2.77778
4 5L13 6ZE 2.90135
5 2IV3 UDP 2.92398
6 1ZK4 NAP 3.98406
7 1ZK4 AC0 3.98406
8 6BQC LOP 5.48303
9 5W19 9TD 5.78158
10 1F76 FMN 5.95238
11 3MAG 3MA 8.14332
12 2FXD DR7 9.09091
13 1QY1 PRZ 9.77011
14 3BU1 HSM 10.1351
15 3RLB VIB 11.9792
16 1ZOS MTM 13.0435
17 6AYR BIG 16.3866
18 4K7O EKZ 28.5714
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