Structure of PDB 8pej Chain E Binding Site BS01

Receptor Information
>8pej Chain E (length=540) Species: 498211 (Cellvibrio japonicus Ueda107) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AAPLPELLSNNGKHALMVDGAPYIILGSQTNNSSNYPDALKDVWPSMEKM
GANTLSIPVAWEQIEPVEGQFDFSFVDVLLKEARQRKVRLVLLWFATWKN
NAPHYAPAWVKLDNARFPRVVKEDGDTLNSLSPLGQNTLAADKKAFVELM
KYLAKRDKDHTVIMVQVQNEVGTYGAVRDYSPMAQAVFNAAVPDDLIQKL
QLKPGTWSQVFGRDADEFFHAYQIARYCDEVTVAGKAIKNLPMYVNVALR
NPFNPGLPGQYSSGGGTDNVLHIWKAAAPNIDLIAPDIYFRDYKTVSKVL
ELYTRPDNALFVAEIGNDQPFARYLFPTLGKGGIGFSPFGMDDTDYTNYP
LGAKVYNDETIEQFAQVYRLVNPMMREWARLSYQGQVWGVAEPLDSTTET
QKIWNAEATPEEKEQHKKDRASALTQQLDLGLWDAEVTYGRPMFWVTPPE
GNTPAAGGALIAQLDDNEYLVTAYKARVEFKPSQELAGKKFMIERVEEGR
FEKGKWVMERVWNGDQTDWGLNFTDRPHLLRVKMASYSVQ
Ligand information
Ligand IDYGX
InChIInChI=1S/C7H14O6/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h2-13H,1H2/t2-,3+,4-,5-,6-,7-/m0/s1
InChIKeyQFYQIWDMMSKNFF-OUIVRQFQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C(C1C(C(C(C(C1O)O)O)O)O)O
CACTVS 3.385OC[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7C(C1[C@@H]([C@@H](C([C@H]([C@@H]1O)O)O)O)O)O
CACTVS 3.385OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
FormulaC7 H14 O6
Name(1~{S},2~{S},4~{S},5~{R})-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol
ChEMBL
DrugBank
ZINC
PDB chain8pej Chain E Residue 604 [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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PDB8pej The development of a broad-spectrum retaining beta-exo-galactosidase activity-based probe.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		K134 N135 N204 E349 F374 N383
Binding residue
(residue number reindexed from 1)		K99 N100 N169 E314 F339 N348
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.23: beta-galactosidase.
Gene Ontology
Molecular Function
GO:0004565 beta-galactosidase activity
Biological Process
GO:0005975 carbohydrate metabolic process
Cellular Component
GO:0009341 beta-galactosidase complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8pej, PDBe:8pej, PDBj:8pej
PDBsum8pej
PubMed37724332
UniProtB3PBE0

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