Receptor
PDB id Resolution Class Description Source Keywords
4XCZ 1.5 Å EC: 2.1.2.9 X-RAY STRUCTURE OF THE N-FORMYLTRANSFERASE QDTF FROM PROVIDE ALCALIFACIENS IN COMPLEX WITH TDP-QUI3N AND N5-THF PROVIDENCIA ALCALIFACIENS FORMYLTRANSFERASE ANKYRIN REPEAT LIPOPOLYSACCHARIDE DEOXYTRANSFERASE
Ref.: NEW ROLE FOR THE ANKYRIN REPEAT REVEALED BY A STUDY N-FORMYLTRANSFERASE FROM PROVIDENCIA ALCALIFACIENS. BIOCHEMISTRY V. 54 631 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
T3Q A:402;
A:403;
Valid;
Valid;
none;
none;
submit data
547.345 C16 H27 N3 O14 P2 C[C@@...
CL A:410;
Invalid;
none;
submit data
35.453 Cl [Cl-]
NA A:406;
A:408;
A:409;
A:405;
A:404;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
EDO A:411;
A:414;
A:413;
A:412;
A:415;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
FON A:401;
Valid;
none;
submit data
473.439 C20 H23 N7 O7 c1cc(...
K A:407;
Invalid;
none;
submit data
39.098 K [K+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4XCZ 1.5 Å EC: 2.1.2.9 X-RAY STRUCTURE OF THE N-FORMYLTRANSFERASE QDTF FROM PROVIDE ALCALIFACIENS IN COMPLEX WITH TDP-QUI3N AND N5-THF PROVIDENCIA ALCALIFACIENS FORMYLTRANSFERASE ANKYRIN REPEAT LIPOPOLYSACCHARIDE DEOXYTRANSFERASE
Ref.: NEW ROLE FOR THE ANKYRIN REPEAT REVEALED BY A STUDY N-FORMYLTRANSFERASE FROM PROVIDENCIA ALCALIFACIENS. BIOCHEMISTRY V. 54 631 2015
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4XCZ - FON C20 H23 N7 O7 c1cc(ccc1C....
2 4XD1 - FON C20 H23 N7 O7 c1cc(ccc1C....
3 4XD0 - T3F C16 H27 N3 O14 P2 C[C@@H]1[C....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4XCZ - FON C20 H23 N7 O7 c1cc(ccc1C....
2 4XD1 - FON C20 H23 N7 O7 c1cc(ccc1C....
3 4XD0 - T3F C16 H27 N3 O14 P2 C[C@@H]1[C....
4 5UIM - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
5 5UIK - T3F C16 H27 N3 O14 P2 C[C@@H]1[C....
6 5UIL - T3F C16 H27 N3 O14 P2 C[C@@H]1[C....
7 5UIJ - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
8 5UIN - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4XCZ - FON C20 H23 N7 O7 c1cc(ccc1C....
2 4XD1 - FON C20 H23 N7 O7 c1cc(ccc1C....
3 4XD0 - T3F C16 H27 N3 O14 P2 C[C@@H]1[C....
4 5UIM - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
5 5UIK - T3F C16 H27 N3 O14 P2 C[C@@H]1[C....
6 5UIL - T3F C16 H27 N3 O14 P2 C[C@@H]1[C....
7 5UIJ - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
8 5UIN - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: T3Q; Similar ligands found: 61
No: Ligand ECFP6 Tc MDL keys Tc
1 T3Q 1 1
2 T3F 1 1
3 18T 0.840909 0.973333
4 TRH 0.840909 0.973333
5 1JB 0.840909 0.973333
6 0FX 0.804348 1
7 MMF 0.784946 0.973684
8 QDM 0.768421 0.935897
9 FNF 0.760417 0.986667
10 1YF 0.760417 0.986667
11 0N2 0.71875 0.986842
12 T46 0.71875 0.973333
13 4TG 0.717172 0.986667
14 DAU 0.715789 0.947368
15 TDX 0.705263 0.96
16 QUH 0.701923 0.973684
17 FUH 0.701923 0.973684
18 3R2 0.6875 0.935065
19 TTP 0.674157 0.907895
20 DWN 0.673469 0.973684
21 TYD 0.666667 0.907895
22 3YN 0.64 0.947368
23 TLO 0.628866 0.909091
24 AKM 0.625 0.949367
25 JHZ 0.625 0.948718
26 TMP 0.609195 0.894737
27 7SG 0.598361 0.879518
28 TQP 0.598361 0.879518
29 T4K 0.568 0.891566
30 T5K 0.568 0.891566
31 T5A 0.521008 0.879518
32 DT DT DT 0.519231 0.907895
33 TBD 0.515464 0.873418
34 DT DT PST 0.5 0.8625
35 DT DT DT DT DT 0.495413 0.909091
36 0DN 0.488636 0.779221
37 THM 0.482759 0.815789
38 LLT 0.482759 0.815789
39 AZD 0.471154 0.851852
40 NYM 0.46875 0.921053
41 ATY 0.466019 0.909091
42 THP 0.463918 0.881579
43 UFP 0.463158 0.825
44 4TA 0.460317 0.845238
45 TPE 0.455357 0.910256
46 FDM 0.453608 0.8375
47 T3P 0.446809 0.857143
48 BRU 0.443299 0.825
49 5HU 0.443299 0.883117
50 D3T 0.441176 0.883117
51 ATM 0.441176 0.839506
52 DUT 0.441176 0.868421
53 5IU 0.438776 0.825
54 DT ME6 DT 0.435484 0.8625
55 TXS 0.43299 0.7625
56 DUD 0.43 0.868421
57 BVP 0.427184 0.858974
58 T3S 0.424242 0.78481
59 ABT 0.40708 0.831325
60 DCP 0.40566 0.835443
61 2DT 0.402062 0.87013
Ligand no: 2; Ligand: FON; Similar ligands found: 20
No: Ligand ECFP6 Tc MDL keys Tc
1 FON 1 1
2 FFO 0.683168 1
3 TLL 0.663551 0.931507
4 C2F 0.550459 0.957747
5 THF 0.536364 0.943662
6 MHF 0.535714 0.881579
7 DHF 0.523364 0.926471
8 THG 0.518182 0.926471
9 1YJ 0.518182 0.926471
10 THH 0.486726 0.8
11 21V 0.469027 0.847222
12 DDF 0.469027 0.847222
13 FOL 0.447368 0.802817
14 DZF 0.447368 0.788732
15 TMF 0.428571 0.866667
16 9L9 0.420561 0.855072
17 LYA 0.415929 0.72973
18 MEF 0.413223 0.881579
19 1YA 0.413223 0.970588
20 83A 0.40678 0.77027
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4XCZ; Ligand: T3Q; 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: 4xcz.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4XCZ; Ligand: T3Q; 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: 4xcz.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4XCZ; Ligand: FON; Similar sites found with APoc: 1
This union binding pocket(no: 3) in the query (biounit: 4xcz.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 5VYQ FON 47.0588
Pocket No.: 4; Query (leader) PDB : 4XCZ; Ligand: FON; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4xcz.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4XCZ; Ligand: T3Q; Similar sites found with APoc: 1
This union binding pocket(no: 5) in the query (biounit: 4xcz.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 5VYQ FON 47.0588
Pocket No.: 6; Query (leader) PDB : 4XCZ; Ligand: T3Q; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4xcz.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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