Receptor
PDB id Resolution Class Description Source Keywords
4LZJ 2.4 Å EC: 4.2.1.126 CRYSTAL STRUCTURE OF MURQ FROM H.INFLUENZAE WITH BOUND INHIB HAEMOPHILUS INFLUENZAE ALPHA-BETA-ALPHA SANDWICH MURQ YFEU PROTEIN-LIGAND COMPLENAD(P)/FAD-BINDING ROSSMANN FOLD D-MURAMITOL 6-PHOSPHATE LYASE INHIBITOR COMPLEX
Ref.: STRUCTURE OF MURNAC 6-PHOSPHATE HYDROLASE (MURQ) FR HAEMOPHILUS INFLUENZAE WITH A BOUND INHIBITOR. BIOCHEMISTRY V. 52 9358 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 D:401;
C:401;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
22H D:402;
B:401;
Valid;
Valid;
none;
none;
Ki = 0.23 mM
375.266 C11 H22 N O11 P C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4LZJ 2.4 Å EC: 4.2.1.126 CRYSTAL STRUCTURE OF MURQ FROM H.INFLUENZAE WITH BOUND INHIB HAEMOPHILUS INFLUENZAE ALPHA-BETA-ALPHA SANDWICH MURQ YFEU PROTEIN-LIGAND COMPLENAD(P)/FAD-BINDING ROSSMANN FOLD D-MURAMITOL 6-PHOSPHATE LYASE INHIBITOR COMPLEX
Ref.: STRUCTURE OF MURNAC 6-PHOSPHATE HYDROLASE (MURQ) FR HAEMOPHILUS INFLUENZAE WITH A BOUND INHIBITOR. BIOCHEMISTRY V. 52 9358 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4LZJ Ki = 0.23 mM 22H C11 H22 N O11 P C[C@H](C(=....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4LZJ Ki = 0.23 mM 22H C11 H22 N O11 P C[C@H](C(=....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4LZJ Ki = 0.23 mM 22H C11 H22 N O11 P C[C@H](C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 22H; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 22H 1 1
2 LRY 0.460317 0.877551
3 PA5 0.413793 0.693878
4 R10 0.413793 0.693878
5 6PG 0.4 0.693878
6 LG6 0.4 0.693878
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4LZJ; Ligand: 22H; Similar sites found: 62
This union binding pocket(no: 1) in the query (biounit: 4lzj.bio2) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1WUW TSU 0.02465 0.41702 None
2 1UO5 PIH 0.006518 0.40388 None
3 1XQP 8HG 0.01499 0.41151 1.17188
4 1TF9 PHI 0.0209 0.40058 1.40845
5 3OBT SLB 0.01891 0.4034 1.65016
6 1KOJ PAN 0.001647 0.40274 1.65016
7 4R29 SAM 0.02886 0.40109 1.78571
8 3I7S PYR 0.008319 0.43341 2.05479
9 1Y9Q MED 0.02554 0.40634 2.08333
10 2W8Q SIN 0.01884 0.41712 2.31023
11 2VZ6 FEF 0.02053 0.40097 2.31023
12 2OCI TYC 0.03223 0.40328 2.3622
13 2RC8 DSN 0.03569 0.40352 2.38095
14 1X92 M7P 0.0001776 0.40669 2.51256
15 2CXS F6P 0.00163 0.42916 2.64026
16 5D3U TRP 0.02322 0.4101 2.64026
17 3BY9 SIN 0.02652 0.40464 2.69231
18 2FN8 RIP 0.02575 0.4085 2.9703
19 2Q8H TF4 0.017 0.40707 2.9703
20 1T3D CYS 0.03086 0.40268 3.11419
21 2QZO KN1 0.006115 0.41131 3.48837
22 3UUA 0CZ 0.01578 0.4104 3.58566
23 1U6R IOM 0.01442 0.40229 3.63036
24 2O2C G6Q 0.0009291 0.45626 4.29043
25 3CV2 OXL 0.016 0.40913 4.29043
26 3CQL NAG 0.01405 0.42767 4.52675
27 1MAI I3P 0.02286 0.41727 4.58015
28 1C7R PA5 0.004255 0.43864 4.62046
29 2IZ1 ATR 0.01913 0.41666 4.62046
30 4QYS PLR 0.02137 0.40012 4.62046
31 1GJW GLC 0.01011 0.42378 4.9505
32 4OKD GLC GLC GLC 0.03242 0.40364 4.9505
33 4Z24 FAD 0.006318 0.41572 5.28053
34 3GQT UFO 0.01839 0.40329 5.28053
35 3HPY MCT 0.03273 0.40225 5.28053
36 3RET PYR 0.008908 0.41465 5.94059
37 3RET SAL 0.008908 0.41465 5.94059
38 5EK3 5PK 0.0216 0.40754 5.94059
39 3OEN GLU 0.02179 0.40341 5.94406
40 3WXL ADP 0.01005 0.43509 6.27063
41 2EG7 OTD 0.01768 0.40412 6.27063
42 3TL1 JRO 0.0207 0.41272 6.28931
43 5O4F 8VE 0.01217 0.40824 6.97674
44 5CMK LY5 0.002557 0.44027 7.33591
45 1RTW MP5 0.01035 0.4285 7.72727
46 1L5J TRA 0.01262 0.424 7.92079
47 2QQD AG2 0.017 0.41721 8.03571
48 2H92 C5P 0.01029 0.41169 10.0457
49 1JGS SAL 0.004103 0.44053 10.8696
50 2G50 PYR 0.0275 0.41212 12.2112
51 2VSU V55 0.01875 0.41068 12.3636
52 4IVN BMX 0.0003923 0.46866 12.5899
53 2ZJ3 G6P 0.0004214 0.42294 13.5314
54 4AMV F6R 0.0001504 0.49271 15.5116
55 1MOQ GLP 0.0003716 0.41916 15.5116
56 2WPF WPF 0.03645 0.40931 16.5016
57 1ECM TSA 0.01586 0.4144 21.1009
58 1X9I G6Q 0.0002194 0.49625 22.1854
59 2POC BG6 0.00001413 0.54668 22.4422
60 2XBL M7P 0.0002809 0.4802 31.3131
61 4LY9 S6P 0.0000001725 0.44366 36.9637
62 4LY9 1YY 0.0000001865 0.43842 36.9637
Pocket No.: 2; Query (leader) PDB : 4LZJ; Ligand: 22H; Similar sites found: 14
This union binding pocket(no: 2) in the query (biounit: 4lzj.bio3) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5U0L 8YP 0.01675 0.42548 2.64026
2 1JS3 PLP 142 0.005163 0.41457 2.64026
3 4XDY HIO 0.00949 0.42891 2.9703
4 1S20 TLA 0.008984 0.42668 3.30033
5 4UP4 NAG 0.01602 0.41618 3.30033
6 4UP4 NDG 0.01602 0.41618 3.30033
7 2ZZV LAC 0.03064 0.40057 3.9604
8 3WMX THR 0.03178 0.40875 4.62046
9 3D91 REM 0.02554 0.40052 4.62046
10 4KQ6 DLZ 0.01809 0.40365 7.26257
11 1T0S BML 0.02546 0.40613 10.8911
12 5HCN DAO 0.02907 0.40496 11.1111
13 1YTM OXD 0.009461 0.4181 11.5512
14 2WPF FAD 0.04589 0.4033 16.5016
Pocket No.: 3; Query (leader) PDB : 4LZJ; Ligand: 22H; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4lzj.bio3) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4LZJ; Ligand: 22H; Similar sites found: 14
This union binding pocket(no: 4) in the query (biounit: 4lzj.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4C25 13P 0.02985 0.40033 None
2 1C96 FLC 0.02103 0.40046 1.9802
3 5U8U FAD 0.01808 0.41041 2.64026
4 2ZE3 AKG 0.03533 0.40247 2.90909
5 1J78 OLA 0.01155 0.4304 3.30033
6 1J78 VDY 0.02099 0.40818 3.30033
7 4MG8 27J 0.009023 0.41439 3.52941
8 3WCS MAN NAG GAL 0.01555 0.41071 3.54331
9 3WCS MAN NAG 0.02495 0.40846 3.54331
10 3SUT OAN 0.01629 0.4097 3.63036
11 1D3V ABH 0.01781 0.40039 3.63036
12 3WIR BGC 0.02289 0.4056 3.9604
13 3MBI HSX 0.01791 0.4117 6.27178
14 4Q3S X7A 0.01341 0.40624 9.90099
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