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Receptor
PDB id Resolution Class Description Source Keywords
3I3X 2.1 Å EC: 2.3.1.129 STRUCTURAL BASIS FOR THE SUGAR NUCLEOTIDE AND ACYL CHAIN SELECTIVITY OF LEPTOSPIRA INTERROGANS LPXA LEPTOSPIRA INTERROGANS LPXA LEPTOSPIRA INTERROGANS LPXA L. INTERROGANS LPXA L. INTERROGANS LPXA PRODUCT COMPLEX ACYLTRANSFERASE LIPID A BIOSYNTHESIS LIPID SYNTHESIS TRANSFERASE
Ref.: STRUCTURAL BASIS FOR THE SUGAR NUCLEOTIDE AND ACYL-CHAIN SELECTIVITY OF LEPTOSPIRA INTERROGANS LPXA. BIOCHEMISTRY V. 48 6191 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
U22 A:901;
B:901;
C:901;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
804.671 C29 H50 N4 O18 P2 CCCCC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3I3X 2.1 Å EC: 2.3.1.129 STRUCTURAL BASIS FOR THE SUGAR NUCLEOTIDE AND ACYL CHAIN SELECTIVITY OF LEPTOSPIRA INTERROGANS LPXA LEPTOSPIRA INTERROGANS LPXA LEPTOSPIRA INTERROGANS LPXA L. INTERROGANS LPXA L. INTERROGANS LPXA PRODUCT COMPLEX ACYLTRANSFERASE LIPID A BIOSYNTHESIS LIPID SYNTHESIS TRANSFERASE
Ref.: STRUCTURAL BASIS FOR THE SUGAR NUCLEOTIDE AND ACYL-CHAIN SELECTIVITY OF LEPTOSPIRA INTERROGANS LPXA. BIOCHEMISTRY V. 48 6191 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3I3X - U22 C29 H50 N4 O18 P2 CCCCCCCCC[....
2 3I3A - S2N C24 H47 N2 O9 P S CCCCCCCCC[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3I3X - U22 C29 H50 N4 O18 P2 CCCCCCCCC[....
2 3I3A - S2N C24 H47 N2 O9 P S CCCCCCCCC[....
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: U22; Similar ligands found: 57
No: Ligand ECFP6 Tc MDL keys Tc
1 U22 1 1
2 U21 0.734375 0.975
3 U20 0.734375 0.975
4 UD2 0.655462 0.85
5 UD1 0.655462 0.85
6 EPZ 0.617188 0.8625
7 EEB 0.612403 0.875
8 EPU 0.6 0.829268
9 HP7 0.592 0.8375
10 MJZ 0.587302 0.839506
11 UD7 0.579365 0.85
12 UMA 0.576642 0.8625
13 F5P 0.570312 0.839506
14 UD4 0.570312 0.839506
15 F5G 0.570312 0.85
16 GUD 0.567797 0.8375
17 UFM 0.567797 0.8375
18 GDU 0.567797 0.8375
19 UPG 0.567797 0.8375
20 UDZ 0.564885 0.790698
21 U2F 0.540984 0.797619
22 UPF 0.540984 0.797619
23 UAG 0.536424 0.9125
24 UML 0.534591 0.926829
25 HWU 0.534351 0.807229
26 12V 0.534351 0.807229
27 UGB 0.532258 0.825
28 UGA 0.532258 0.825
29 UFG 0.528455 0.797619
30 UDM 0.523438 0.8625
31 USQ 0.507937 0.744444
32 UAD 0.504 0.8375
33 UDX 0.504 0.8375
34 G3N 0.492188 0.839506
35 660 0.491935 0.85
36 URM 0.491935 0.85
37 UTP 0.487179 0.790123
38 UDP 0.486957 0.790123
39 UD0 0.484076 0.784091
40 IUG 0.481752 0.717391
41 UNP 0.475 0.771084
42 UDH 0.472 0.865854
43 4RA 0.471338 0.772727
44 UPU 0.467213 0.8125
45 3UC 0.465649 0.797619
46 UPP 0.460317 0.792683
47 UAG API 0.44186 0.902439
48 U5P 0.434783 0.777778
49 U 0.434783 0.777778
50 C5G 0.431818 0.797619
51 2KH 0.422764 0.771084
52 Y6W 0.419847 0.8875
53 LP5 0.415385 0.777778
54 UMA FGA LYS DAL DAL 0.412088 0.892857
55 44P 0.411765 0.804878
56 2QR 0.408805 0.827586
57 UDP UDP 0.401639 0.765432
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3I3X; Ligand: U22; Similar sites found with APoc: 98
This union binding pocket(no: 1) in the query (biounit: 3i3x.bio3) has 39 residues
No: Leader PDB Ligand Sequence Similarity
1 3QXV MTX None
2 2E1A MSE None
3 5N2D 8J8 None
4 3KYF 5GP 5GP 1.7316
5 1BC5 ACE ASN TRP GLU THR PHE 1.9305
6 3LM9 ADP 1.9305
7 4XMF HSM 2.17391
8 4RF7 ARG 2.3166
9 3K56 IS3 2.3166
10 5D9G GLU ASN LEU TYR PHE GLN 2.43902
11 5F6U 5VK 2.54777
12 2Z3U CRR 2.7027
13 6HL8 GUA 2.7027
14 2RDE C2E 2.78884
15 6GNO XDI 2.96296
16 3CBC DBS 3.0303
17 6D61 4AA 3.07692
18 5LX9 OLB 3.0888
19 3ZOK GLY 3.0888
20 3ACL 3F1 3.0888
21 3GD8 GOL 3.13901
22 5EJL C2E 3.22581
23 3UYW TAU 3.27103
24 5KJW 53C 3.4749
25 3KYG 5GP 5GP 3.52423
26 5FUI APY 3.78788
27 4M1U A2G MBG 3.861
28 2POC UD1 3.861
29 3QTP 2PG 3.861
30 5LUN OGA 3.861
31 5KK4 44E 4.16667
32 5O3Q CMP 4.16667
33 5OCG 9R5 4.2328
34 4NS3 NAD 4.2471
35 4IEN GDP 4.29448
36 2XG5 EC2 4.58716
37 2XG5 EC5 4.58716
38 6FA4 D1W 4.62428
39 3FSY SCA 5.01931
40 2NU8 COA 5.01931
41 4ZH7 FUC GAL NAG GAL FUC 5.01931
42 5DYO FLU 5.04587
43 5GLT BGC GAL NAG GAL 5.40541
44 5H9P TD2 5.6962
45 3NZ1 3NY 5.79151
46 4WOE ADP 5.79151
47 5J75 6GQ 5.79151
48 3QSB 743 5.79151
49 3BP1 GUN 5.79151
50 4ZTD ALA GLY ALA GLY ALA 5.92885
51 1I7M CG 5.97015
52 1OFL NGK GCD 6.17761
53 1SDW IYT 6.17761
54 3H0L ADP 6.17761
55 1PDZ PGA 6.17761
56 1U29 I3P 6.20155
57 6FLZ MMA 6.25
58 1HV9 COA 6.56371
59 2VL1 GLY GLY 6.94981
60 1SSQ CYS 6.94981
61 4P86 5GP 7.10383
62 2G30 ALA ALA PHE 7.33591
63 3SAO DBH 7.5
64 3TWD GOB 7.65766
65 1F9V ADP 8.10811
66 1PVC ILE SER GLU VAL 8.10811
67 1EXF GLY 8.26446
68 5Y4R C2E 8.88031
69 4OE4 NAD 9.26641
70 1KJ1 MAN 10.0917
71 6GE9 ACO 10.8108
72 6GE9 G1P 10.8108
73 1C9K 5GP 11.1111
74 2BOS GLA GAL 11.7647
75 1LSH PLD 11.9691
76 5EZU MYR 12.3596
77 3IWD M2T 12.9032
78 3RF4 FUN 12.931
79 4HZD COA 13.1274
80 3NKS ACJ 13.1274
81 4OIT MAN 13.2743
82 5YW5 ADE 13.4078
83 3OYW TDG 13.4328
84 5E3Q SCA 13.8996
85 1LES GLC FRU 15.3846
86 3ZXE PGZ 17.2932
87 2WLG SOP 18.1395
88 4KBA 1QM 19.305
89 5TVF CGQ 20
90 1KGQ SCO 21.1679
91 1KGQ NPI 21.1679
92 4MZU TDR 23.5521
93 4MZU COA 23.5521
94 5T2Y 753 27.7778
95 4AAW R84 30.1158
96 2IU8 PLM 32.8185
97 3FS8 ACO 33.9768
98 3FS8 TDR 33.9768
Pocket No.: 2; Query (leader) PDB : 3I3X; Ligand: U22; 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: 3i3x.bio3) has 39 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3I3X; Ligand: U22; 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: 3i3x.bio3) has 39 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3I3X; Ligand: U22; Similar sites found with APoc: 19
This union binding pocket(no: 4) in the query (biounit: 3i3x.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 3A16 PXO 2.3166
2 4GN8 ASO 3.0888
3 5TZO 7V7 3.19149
4 4YLZ LAT NAG GAL 3.92157
5 4KCT PYR 4.2471
6 1UYY BGC BGC 5.34351
7 5X7Q GLC GLC 6.56371
8 4NRT 2NG 7.72201
9 3VSV XYP 8.10811
10 4JAL SAH 8.38323
11 1ULE GLA GAL NAG 8.66667
12 2QQC AG2 9.43396
13 6BSX E7S 9.55056
14 5L2R MLA 11.583
15 2J5V RGP 11.583
16 4EA7 COA 26.8182
17 4EA7 JB2 26.8182
18 3MQG UDP 38.5417
19 3MQG U5P 38.5417
Pocket No.: 5; Query (leader) PDB : 3I3X; Ligand: U22; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3i3x.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3I3X; Ligand: U22; 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: 3i3x.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3I3X; Ligand: U22; Similar sites found with APoc: 11
This union binding pocket(no: 7) in the query (biounit: 3i3x.bio2) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 6C5F 7L9 None
2 5YRI GLC GLC 2.11268
3 2HXW FLC 2.53165
4 4OKD GLC GLC GLC 3.0888
5 1G51 AMP 3.0888
6 2CJU PHX 3.30579
7 5LHT TIH 3.4749
8 5FPE 3TR 4.2471
9 4OUJ LBT 5.01931
10 5YJS SAL 6.56371
11 4WCX MET 11.9691
Pocket No.: 8; Query (leader) PDB : 3I3X; Ligand: U22; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3i3x.bio2) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 3I3X; Ligand: U22; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 3i3x.bio2) has 32 residues
No: Leader PDB Ligand Sequence Similarity
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