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Receptor
PDB id Resolution Class Description Source Keywords
2QIA 1.74 Å EC: 2.3.1.129 STRUCTURAL BASIS FOR THE ACYL CHAIN SELECTIVITY AND MECHANIS N-ACETYLGLUCOSAMINE ACYLTRANSFERASE ESCHERICHIA COLI K12 LEFT-HANDED PARALLEL BETA HELIX TRANSFERASE
Ref.: STRUCTURAL BASIS FOR THE ACYL CHAIN SELECTIVITY AND MECHANISM OF UDP-N-ACETYLGLUCOSAMINE ACYLTRANSFERAS PROC.NATL.ACAD.SCI.USA V. 104 13543 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
U20 A:901;
Valid;
none;
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833.709 C31 H53 N3 O19 P2 CCCCC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2QIA 1.74 Å EC: 2.3.1.129 STRUCTURAL BASIS FOR THE ACYL CHAIN SELECTIVITY AND MECHANIS N-ACETYLGLUCOSAMINE ACYLTRANSFERASE ESCHERICHIA COLI K12 LEFT-HANDED PARALLEL BETA HELIX TRANSFERASE
Ref.: STRUCTURAL BASIS FOR THE ACYL CHAIN SELECTIVITY AND MECHANISM OF UDP-N-ACETYLGLUCOSAMINE ACYLTRANSFERAS PROC.NATL.ACAD.SCI.USA V. 104 13543 2007
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2QIV - U21 C27 H45 N3 O19 P2 CCCCCCC[C@....
2 4J09 - THR ASN LEU TYR MET LEU n/a n/a
3 2QIA - U20 C31 H53 N3 O19 P2 CCCCCCCCCC....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2QIV - U21 C27 H45 N3 O19 P2 CCCCCCC[C@....
2 4J09 - THR ASN LEU TYR MET LEU n/a n/a
3 2QIA - U20 C31 H53 N3 O19 P2 CCCCCCCCCC....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3I3X - U22 C29 H50 N4 O18 P2 CCCCCCCCC[....
2 3I3A - S2N C24 H47 N2 O9 P S CCCCCCCCC[....
3 2QIV - U21 C27 H45 N3 O19 P2 CCCCCCC[C@....
4 4J09 - THR ASN LEU TYR MET LEU n/a n/a
5 2QIA - U20 C31 H53 N3 O19 P2 CCCCCCCCCC....
6 4R37 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
7 1J2Z - SOG C14 H28 O5 S CCCCCCCCS[....
8 5DG3 - U21 C27 H45 N3 O19 P2 CCCCCCC[C@....
9 5DEP - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: U20; Similar ligands found: 60
No: Ligand ECFP6 Tc MDL keys Tc
1 U20 1 1
2 U21 1 1
3 U22 0.734375 0.975
4 EPU 0.704918 0.85
5 EPZ 0.682927 0.884615
6 EEB 0.664 0.897436
7 UD1 0.655462 0.871795
8 UD2 0.655462 0.871795
9 UMA 0.62406 0.884615
10 UD7 0.592 0.871795
11 HP7 0.592 0.858974
12 UAG 0.589041 0.8875
13 MJZ 0.587302 0.8375
14 UD4 0.570312 0.860759
15 F5G 0.570312 0.871795
16 F5P 0.570312 0.860759
17 GDU 0.567797 0.858974
18 UFM 0.567797 0.858974
19 GUD 0.567797 0.858974
20 UPG 0.567797 0.858974
21 UDZ 0.564885 0.788235
22 UML 0.564103 0.902439
23 U2F 0.540984 0.817073
24 UPF 0.540984 0.817073
25 UFG 0.528455 0.817073
26 UDM 0.523438 0.884615
27 HWU 0.522727 0.82716
28 12V 0.522727 0.82716
29 UGA 0.52 0.846154
30 UGB 0.52 0.846154
31 UD0 0.512987 0.781609
32 USQ 0.507937 0.761364
33 UDX 0.504 0.858974
34 UAD 0.504 0.858974
35 4RA 0.5 0.790698
36 LP5 0.495935 0.775
37 UTP 0.487179 0.810127
38 UDP 0.486957 0.810127
39 G3N 0.48062 0.8375
40 URM 0.48 0.871795
41 660 0.48 0.871795
42 UDH 0.472 0.864198
43 IUG 0.471014 0.733333
44 UPU 0.467213 0.833333
45 3UC 0.465649 0.817073
46 UNP 0.46281 0.790123
47 UPP 0.460317 0.8125
48 UAG API 0.450292 0.878049
49 UMA FGA LYS DAL DAL 0.435754 0.869048
50 U 0.434783 0.797468
51 U5P 0.434783 0.797468
52 C5G 0.431818 0.817073
53 2QR 0.426752 0.825581
54 2KH 0.422764 0.790123
55 LP5 LP4 0.42069 0.8
56 LP4 LP5 0.42069 0.8
57 Y6W 0.419847 0.910256
58 44P 0.411765 0.825
59 PMP UD1 0.404908 0.813953
60 UDP UDP 0.401639 0.78481
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2QIA; Ligand: U20; Similar sites found with APoc: 93
This union binding pocket(no: 1) in the query (biounit: 2qia.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 2ZQO NGA 1.53846
2 4OE4 NAD 1.9084
3 5F6U 5VK 1.91083
4 3NFD COA 1.96078
5 2RDE C2E 1.99203
6 3KYG 5GP 5GP 2.20264
7 2VL1 GLY GLY 2.29008
8 5J75 6GQ 2.29008
9 4ZTD ALA GLY ALA GLY ALA 2.37154
10 3RF4 FUN 2.58621
11 1OFL NGK GCD 2.67176
12 4DE3 DN8 2.67176
13 3E70 GDP 2.67176
14 5H4S RAM 2.67176
15 4DE2 DN3 2.67176
16 5T52 A2G 2.89256
17 5T52 NGA 2.89256
18 1I7M CG 2.98507
19 1RJW ETF 3.05344
20 1G51 AMP 3.05344
21 4GN8 ASO 3.05344
22 5LUN OGA 3.05344
23 3ZOK GLY 3.43511
24 5OCG 9R5 3.7037
25 1LSH PLD 3.81679
26 4RF7 ARG 3.81679
27 1PDZ PGA 3.81679
28 2Z3U CRR 3.81679
29 1BC5 ACE ASN TRP GLU THR PHE 3.81679
30 1SDW IYT 3.81679
31 4GLW NMN 3.81679
32 5EJL C2E 4.03226
33 2XG5 EC2 4.04624
34 2XG5 EC5 4.04624
35 1GPM AMP 4.19847
36 5DYO FLU 4.24528
37 5ZJ5 GDP 4.32099
38 5JIC ADP 4.3956
39 4A59 AMP 4.58015
40 2POC UD1 4.58015
41 6FA4 D1W 4.62428
42 3PMA SCR 4.6332
43 4RT1 C2E 5.35714
44 3GD8 GOL 5.38117
45 5Y4R C2E 5.51724
46 1ZEA DVA DPR GLY DSN DGN DHI DTY DAS DSN 5.55556
47 3A16 PXO 5.72519
48 3KYF 5GP 5GP 6.06061
49 5KJW 53C 6.10687
50 6CS8 F9Y 6.10687
51 2ZWS PLM 6.48855
52 2G30 ALA ALA PHE 6.58915
53 5L2R MLA 6.87023
54 3NZ1 3NY 7.27969
55 4ZH7 FUC GAL NAG GAL FUC 7.63359
56 4HZD COA 7.63359
57 3H0L ADP 8.01527
58 3QTP 2PG 8.01527
59 4NS3 NAD 8.01527
60 3QXV MTX 8.73016
61 2CJU PHX 8.84956
62 6GNO XDI 8.88889
63 5WKC PXD 9.16031
64 4MZU TDR 9.54198
65 4WOE ADP 9.54198
66 4K55 H6P 9.67742
67 1UYY BGC BGC 9.92366
68 5E3Q SCA 9.92366
69 5H9P TD2 10.1266
70 4WCX MET 11.0687
71 3WG3 A2G GAL NAG FUC 12.3596
72 4IEN GDP 12.8834
73 3FSY SCA 12.9518
74 2WLG SOP 13.0233
75 2JBM SRT 15.2672
76 1YLH PYR 15.6489
77 5T2Y 753 15.6566
78 4NAE 1GP 16.8889
79 5FUI APY 17.4242
80 5TVF CGQ 17.6471
81 3IWD M2T 17.7419
82 5F7Y GLC GAL NAG GAL FUC A2G 18.3333
83 4EA7 COA 18.6364
84 4EA7 JB2 18.6364
85 3MQG UDP UDP 18.75
86 3MQG UDP 18.75
87 3MQG U5P 18.75
88 1KGQ NPI 23.2824
89 1KGQ SCO 23.2824
90 3TWD GOB 28.3784
91 3FS8 ACO 33.2061
92 3FS8 TDR 33.2061
93 2IU8 PLM 36.6412
Pocket No.: 2; Query (leader) PDB : 2QIA; Ligand: U20; 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: 2qia.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2QIA; Ligand: U20; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2qia.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
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