Structure of PDB 8k7v Chain C Binding Site BS01

Receptor Information
>8k7v Chain C (length=754) Species: 1796616 (Blautia pseudococcoides) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVIFHEKTKEFHIFNREVSYLMRIMENGQLENLYYGKVIRDKEDFGYLHE
EAMRSQMSVCIPEPGILSMQYTRQEYPVYGTGDYRSPALTVLQENGSRLV
DFSYVSHEIYKGKKGIPPLPSTYAESEDEAETLEVTLHDQVTDTDLVLTY
TIYEDYPVITRNARFEQKGEQKIVLERAMSASVEFLDMDYELVQLSGAWS
RERYVKNRKLEMGIQSVHSLNGTCGGAEHNPFIALKRPQTTENQGEVYGF
SLVYSGNFLAQAEVSTFDMTRVMLGINPEDFSWELNQGESFQTPEVVMVY
SDRGLNKMSQAYHRLYRTRLMRVTWRDKARPILLNNWEATYFDFNEEKIL
KIAEKAKEAGVELFVLDDGWFGARNDDYRGLGDWYVNLEKLPDGIAGLSR
KVEALGLKFGLWVELEMVNKDSDLYRAHPDWLIGAPDRFESHARHQHVLD
FSRKEVVDYIYKMIAKVLRESSISYIKWDMNRYMTEPYSRGADASQQGKV
MHKYILGVYDLYTRLTTEFPEILFESCASGGARFDPAMLYFAPQTWTSDD
TDASERTKIQYGTSYVYPVVSMGSHVSAVPNHQMHRMTPIETRANVAYFG
TFGYELDLNLLSEAELESVKKQIAFMKEYRELIQVDGDFYRLLSPFEGNE
TAWMVVAQDKSRAVAAFYQRMNKVNASWIRFKLQGLDAGTLYEVSCDMAP
SASYDESLAKIYGIVKTYRAYGDELMQVGIPIDREDLNKKGGDFASLLYT
LKKV
Ligand information
Ligand IDVQX
InChIInChI=1S/C15H26N4O5/c16-18-17-7-5-3-1-2-4-6-10(21)19-11-9(8-20)13(22)15(24)14(23)12(11)19/h9,11-15,20,22-24H,1-8H2/t9-,11-,12-,13-,14-,15-,19-/m0/s1
InChIKeyBVEYUFNXLOTLDG-DWDHYAMMSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H]2[C@H]1N2C(=O)CCCCCCCN=[N+]=[N-]
CACTVS 3.385OC[CH]1[CH](O)[CH](O)[CH](O)[CH]2[CH]1N2C(=O)CCCCCCCN=[N+]=[N-]
OpenEye OEToolkits 2.0.7C(CCCC(=O)N1C2C1C(C(C(C2CO)O)O)O)CCCN=[N+]=[N-]
OpenEye OEToolkits 2.0.7C(CCCC(=O)N1[C@@H]2C1[C@@H]([C@H]([C@H]([C@H]2CO)O)O)O)CCCN=[N+]=[N-]
FormulaC15 H26 N4 O5
Name8-azido-1-((1S,2S,3S,4S,5R,6S)-2,3,4-trihydroxy-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptan-7-yl)octan-1-one
ChEMBL
DrugBank
ZINC
PDB chain8k7v Chain C Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8k7v Activity-Based Meta proteomics Drives Discovery and Enzymological Characterization of Novel alpha-galactosidases in the Gut Microbiome
Resolution3.17 Å
Binding residue
(original residue number in PDB)		W413 R445 D480 N482 C528
Binding residue
(residue number reindexed from 1)		W412 R444 D479 N481 C527
Annotation score1
Gene Ontology
Molecular Function
GO:0004557 alpha-galactosidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds

View graph for
Molecular Function
External links
PDB RCSB:8k7v, PDBe:8k7v, PDBj:8k7v
PDBsum8k7v
PubMed
UniProtA0A1C7IHX3

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