Structure of PDB 6jtk Chain C Binding Site BS02

Receptor Information
>6jtk Chain C (length=339) Species: 485 (Neisseria gonorrhoeae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPHIPRGPVMADIAAFRLTEEEKQRLLDPAIGGIILFRRNFQNIEQLKTL
TAEIKALRTPELIIAVDHEGGRVQRFIEGFTRLPAMNVLGQIWDKDGASA
AETAAGQVGRVLATELSACGIDLSFTPVLDLDWGNCAVIGNRSFHRNPEA
VARLALALQKGLAKGGMKSCGKHFPGHGFVEGDSHLVLPEDGRSLDELEA
ADLAPFRIMSREGMAAVMPAHVVYPQVDTKPAGFSEIWLKQILRRDIGFK
GVIFSDDLTAGGIKERARISFEAGCDIVLVCNRPDLVDELRDGFTIPDNQ
DLAGRWQYMENSLGHEAVQAVMQTMGFQAAQAFVAGLAS
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 C 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 H179
Binding residue
(residue number reindexed from 1)		D67 R142 K172 H173 H177
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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