Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T85944 Target Info
Target Name Pseudomonas UDP-3-O-acyl-GlcNAc deacetylase (Pseudo lpxC)
Synonyms Pseudo UDP-3-O-acyl-GlcNAc deacetylase; EnvA protein
Target Type Preclinical Target
Gene Name Pseudo lpxC
Biochemical Class Carbon-nitrogen hydrolase
UniProt ID
LPXC_PSEAE
Ligand General Information  Top
Ligand Name N-{(1s,2r)-2-Hydroxy-1-[(Hydroxyamino)carbonyl]propyl}-4-{[4-(Morpholin-4-Ylmethyl)phenyl]ethynyl}benzamide Ligand Info
Canonical SMILES CC(C(C(=O)NO)NC(=O)C1=CC=C(C=C1)C#CC2=CC=C(C=C2)CN3CCOCC3)O
InChI 1S/C24H27N3O5/c1-17(28)22(24(30)26-31)25-23(29)21-10-8-19(9-11-21)3-2-18-4-6-20(7-5-18)16-27-12-14-32-15-13-27/h4-11,17,22,28,31H,12-16H2,1H3,(H,25,29)(H,26,30)/t17-,22+/m1/s1
InChIKey FQYBTYFKOHPWQT-VGSWGCGISA-N
PubChem Compound ID 11546620
Drug Binding Sites of Target  Top
PDB ID: 5U39      Pseudomonas aeruginosa LpxC in complex with CHIR-090
Method X-ray diffraction Resolution 1.75 Å Mutation No [1]
PDB Sequence
IKQRTLKNII
11
RATGVGLHSG
21
EKVYLTLKPA
31
PVDTGIVFCR
41
TDLDPVVEIP
51

ARAENVGETT
61
MSTTLVKGDV
71
KVDTVEHLLS
81
AMAGLGIDNA
91
YVELSASEVP
101

IMDGSAGPFV
111
FLIQSAGLQE
121
QEAAKKFIRI
131
KREVSVEEGD
141
KRAVFVPFDG
151

FKVSFEIDFD
161
HPVFRGRTQQ
171
ASVDFSSTSF
181
VKEVSRARTF
191
GFMRDIEYLR
201

SQNLALGGSV
211
ENAIVVDENR
221
VLNEDGLRYE
231
DEFVKHKILD
241
AIGDLYLLGN
251

SLIGEFRGFK
261
SGHALNNQLL
271
RTLIADKDAW
281
EVVTFED
Residue
Distance (Å)
LEU18
3.944
HIS19
4.035
MET62
3.997
GLU77
2.510
HIS78
3.304
THR190
2.584
PHE191
2.809
GLY192
4.380
MET194
3.432
ILE197
3.292
GLU198
4.250
LEU200
3.665
Residue
Distance (Å)
ARG201
3.184
ALA206
3.767
GLY209
3.506
SER210
3.488
VAL211
4.022
ALA214
3.731
VAL216
3.421
LEU223
3.698
HIS237
2.852
LYS238
3.619
ASP241
2.964
HIS264
2.722
PDB ID: 5VWM      Crystal structure of UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase (LpxC) from Pseudomonas aeruginosa in complex with CHIR-090 inhibitor
Method X-ray diffraction Resolution 1.80 Å Mutation No [2]
PDB Sequence
SMIKQRTLKN
9
IIRATGVGLH
19
SGEKVYLTLK
29
PAPVDTGIVF
39
CRTDLDPVVE
49

IPARAENVGE
59
TTMSTTLVKG
69
DVKVDTVEHL
79
LSAMAGLGID
89
NAYVELSASE
99

VPIMDGSAGP
109
FVFLIQSAGL
119
QEQEAAKKFI
129
RIKREVSVEE
139
GDKRAVFVPF
149

DGFKVSFEID
159
FDHPVFRGRT
169
QQASVDFSST
179
SFVKEVSRAR
189
TFGFMRDIEY
199

LRSQNLALGG
209
SVENAIVVDE
219
NRVLNEDGLR
229
YEDEFVKHKI
239
LDAIGDLYLL
249

GNSLIGEFRG
259
FKSGHALNNQ
269
LLRTLIADKD
279
AWEVVTFEDA
289
RTAPISYMRP
299
Residue
Distance (Å)
LEU18
3.802
HIS19
4.135
MET62
3.516
SER63
4.665
GLU77
2.404
HIS78
3.019
THR190
2.518
PHE191
3.300
GLY192
4.080
MET194
3.874
ILE197
3.568
LEU200
3.915
Residue
Distance (Å)
ALA206
3.852
GLY209
3.457
SER210
3.382
VAL211
4.105
ALA214
3.986
VAL216
3.439
LEU223
4.113
HIS237
2.942
LYS238
2.927
ASP241
2.879
HIS264
2.880
References  Top
REF 1 Design, Synthesis, and Properties of a Potent Inhibitor of Pseudomonas aeruginosa Deacetylase LpxC. J Med Chem. 2017 Jun 22;60(12):5002-5014.
REF 2 Crystal structure of UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase (LpxC) from Pseudomonas aeruginosa in complex with CHIR-090 inhibitor

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