Structure of PDB 6shu Chain A Binding Site BS01

Receptor Information
>6shu Chain A (length=316) Species: 521008 (Borreliella burgdorferi JD1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KSEAKTVSLIVDGAFDDKGFNESSSKAIRKLKADLNINIIEKASTGNSYL
GDIANLEDGNSNLIWGIGFRLSDILFQRASENVSVNYAIIEGVYDEIQIP
KNLLNISFRSEEVAFLAGYFASKASKTGKIGFVGGVRGKVLESFMYGYEA
GAKYANSNIKVVSQYVGTFGDFGLGRSTASNMYRDGVDIIFAAAGLSGIG
VIEAAKELGPDHYIIGVDQDQSYLAPNNVIVSAVKKVDSLMYSLTKKYLE
TGVLDGGKTMFLGLKEDGLGLVLNENLKSNYSEIYNKSLKIGQSIMNGII
KVPYDKVSYDNFVLQM
Ligand information
Ligand IDADN
InChIInChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
InChIKeyOIRDTQYFTABQOQ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N
FormulaC10 H13 N5 O4
NameADENOSINE
ChEMBLCHEMBL477
DrugBankDB00640
ZINCZINC000002169830
PDB chain6shu Chain A Residue 401 [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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PDB6shu Structural and Biomolecular Analyses of Borrelia burgdorferi BmpD Reveal a Substrate-Binding Protein of an ABC-Type Nucleoside Transporter Family.
Resolution1.43003 Å
Binding residue
(original residue number in PDB)		F27 E98 F151 F176 A200 A201 G202 D225 K242
Binding residue
(residue number reindexed from 1)		F20 E91 F144 F169 A193 A194 G195 D218 K235
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) S55 Y155
Catalytic site (residue number reindexed from 1) S48 Y148
Enzyme Commision number ?
Gene Ontology
Cellular Component
GO:0005886 plasma membrane

View graph for
Cellular Component
External links
PDB RCSB:6shu, PDBe:6shu, PDBj:6shu
PDBsum6shu
PubMed31988175
UniProtP0CL55|BMPD_BORBU Basic membrane protein D (Gene Name=bmpD)

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