Structure of PDB 4mss Chain B Binding Site BS01

Receptor Information
>4mss Chain B (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 B 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
Binding residue
(residue number reindexed from 1)		D63 R138 K168 H169 H181 D251
Annotation score1
Binding affinityMOAD: Ki=3.6uM
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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