Structure of PDB 6jtk Chain D Binding Site BS01

Receptor Information
>6jtk Chain D (length=344) Species: 485 (Neisseria gonorrhoeae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVPHIPRGPVMADIAAFRLTEEEKQRLLDPAIGGIILFRRNFQNIEQLKT
LTAEIKALRTPELIIAVDHEGGRVQRFIEGFTRLPAMNVLGQIWDKDGAS
AAETAAGQVGRVLATELSACGIDLSFTPVLDLDWGNCAVIGNRSFHRNPE
AVARLALALQKGLAKGGMKSCGKHFPGHGFVEGDSHLVLPEDGRSLDELE
AADLAPFRIMSREGMAAVMPAHVVYPQVDTKPAGFSEIWLKQILRRDIGF
KGVIFSDDLTMCGAGGIKERARISFEAGCDIVLVCNRPDLVDELRDGFTI
PDNQDLAGRWQYMENSLGHEAVQAVMQTMGFQAAQAFVAGLASP
Ligand information
Ligand IDC76
InChIInChI=1S/C8H12F3NO6/c9-8(10,11)7(17)12-3-5(15)4(14)2(1-13)18-6(3)16/h2-6,13-16H,1H2,(H,12,17)/t2-,3-,4-,5-,6-/m1/s1
InChIKeyZXNYUXIMAXVSFN-QZABAPFNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C(C1C(C(C(C(O1)O)NC(=O)C(F)(F)F)O)O)O
CACTVS 3.385OC[C@H]1O[C@@H](O)[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H]1O
CACTVS 3.385OC[CH]1O[CH](O)[CH](NC(=O)C(F)(F)F)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.6C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)NC(=O)C(F)(F)F)O)O)O
FormulaC8 H12 F3 N O6
Name2,2,2-tris(fluoranyl)-N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide;
N-trifluoroacetyl-D-glucosamine
ChEMBL
DrugBank
ZINCZINC000004290140
PDB chain6jtk Chain D Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6jtk Crystal structure of NagZ from Neisseria gonorrhoeae in complex with N-trifluoroacetyl-D-glucosamine
Resolution2.2 Å
Binding residue
(original residue number in PDB)		D69 R144 K174 H175
Binding residue
(residue number reindexed from 1)		D68 R143 K173 H174
Annotation score1
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:6jtk, PDBe:6jtk, PDBj:6jtk
PDBsum6jtk
PubMed
UniProtQ5FA94|NAGZ_NEIG1 Beta-hexosaminidase (Gene Name=nagZ)

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