Structure of PDB 3n33 Chain C Binding Site BS04

Receptor Information
>3n33 Chain C (length=367) Species: 364098 (Sphingosinicella xenopeptidilytica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPRARDLGVPFEGTPGALNAITDVAGVEVGHTTVISGDGAMVIGKGPYRT
GVTIIHPLGKTSLDGVAAGRAVINGTGEWTGMHLVDEVGQFLGPIALTGT
GNVGLVHQSMMDWSVGKVPEEALFSRLLPVVAETLDNRLNDVFGHGLTRD
HVFAALDGAKGGPVAEGNVGGGTGMIAYTFKGGIGTSSRVVSAGDTRYTV
GVLVQANHGDRNDLRIAGVQIGKEIKGAWPEVNGIVAAGPDAGKPSLLIV
IATDAPLMPHQLERMARRAALGVGRNGSTAGALSGEFALAFSTSHVIPLG
GKPRLPAIINDTDSETMNALFRGVVQATEEALVNQLVASETMTGANNAKV
YGIPHDQLARIMKARFP
Ligand information
Ligand IDAES
InChIInChI=1S/C8H10FNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2
InChIKeyMGSKVZWGBWPBTF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(F)(=O)c1ccc(cc1)CCN
OpenEye OEToolkits 1.7.6c1cc(ccc1CCN)S(=O)(=O)F
CACTVS 3.370NCCc1ccc(cc1)[S](F)(=O)=O
FormulaC8 H10 F N O2 S
Name4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE;
AEBSF
ChEMBLCHEMBL1096339
DrugBankDB07347
ZINCZINC000008034834
PDB chain3n33 Chain D Residue 376 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3n33 Autoproteolytic and catalytic mechanisms for the beta-aminopeptidase BapA--a member of the Ntn hydrolase family.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		M41 N137 V142 F143
Binding residue
(residue number reindexed from 1)		M41 N137 V142 F143
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) L135 N207 S250 S288 G289
Catalytic site (residue number reindexed from 1) L135 N207 S246 S284 G285
Enzyme Commision number 3.4.11.25: beta-peptidyl aminopeptidase.
Gene Ontology
Molecular Function
GO:0004177 aminopeptidase activity
GO:0042802 identical protein binding
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3n33, PDBe:3n33, PDBj:3n33
PDBsum3n33
PubMed22980995
UniProtQ52VH2|BAPA_SPHXN Beta-peptidyl aminopeptidase BapA (Gene Name=bapA)

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