Structure of PDB 4mss Chain A Binding Site BS01

Receptor Information
>4mss Chain A (length=339) Species: 216591 (Burkholderia cenocepacia J2315) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTPGPVMLDVVGTTLSRDDARRLAHPNTGGVILFARHFQNRAQLTALTDS
IRAVREDILIAVDHEGGRVQRFRTDGFTVLPAMRRLGELWDRDVLLATKV
ATAVGYILAAELRACGIDMSFTPVLDLDYGHSKVIGDRAFHRDPRVVTLL
AKSLNHGLSLAGMANCGKHFPGHGFAEADSHVALPTDDRTLDAILEQDVA
PYDWLGLSLAAVIPAHVIYTQVDKRPAGFSRVWLQDILRGKLGFTGAIFS
DDLSMEAAREGGTLTQAADAALAAGCDMVLVCNQPDAAEVVLNGLKARAS
AESVRRIKRMRARGKALKWDKLIAQPEYLQAQALLSSAL
Ligand information
Ligand ID2CZ
InChIInChI=1S/C8H16N2O4/c1-4(11)10-5-2-9-3-6(12)8(14)7(5)13/h5-9,12-14H,2-3H2,1H3,(H,10,11)/t5-,6-,7+,8+/m0/s1
InChIKeyRGHXJBVAPJFIEQ-RULNZFCNSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)N[C@H]1CNC[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 12.01O=C(NC1CNCC(O)C(O)C1O)C
OpenEye OEToolkits 1.7.6CC(=O)NC1CNCC(C(C1O)O)O
OpenEye OEToolkits 1.7.6CC(=O)N[C@H]1CNC[C@@H]([C@H]([C@@H]1O)O)O
CACTVS 3.385CC(=O)N[CH]1CNC[CH](O)[CH](O)[CH]1O
FormulaC8 H16 N2 O4
NameN-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-3-yl]acetamide
ChEMBLCHEMBL538458
DrugBank
ZINCZINC000084835227
PDB chain4mss Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mss Selective trihydroxyazepane NagZ inhibitors increase sensitivity of Pseudomonas aeruginosa to beta-lactams.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D65 R140 K170 H171 H183 D253 D254
Binding residue
(residue number reindexed from 1)		D63 R138 K168 H169 H181 D251 D252
Annotation score1
Binding affinityMOAD: Ki=3.6uM
PDBbind-CN: -logKd/Ki=6.40,Ki=0.4uM
Enzymatic activity
Enzyme Commision number 3.2.1.52: beta-N-acetylhexosaminidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0004563 beta-N-acetylhexosaminidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0008360 regulation of cell shape
GO:0009252 peptidoglycan biosynthetic process
GO:0009254 peptidoglycan turnover
GO:0051301 cell division
GO:0071555 cell wall organization
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4mss, PDBe:4mss, PDBj:4mss
PDBsum4mss
PubMed24136176
UniProtB4EA43

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