Structure of PDB 3kie Chain G Binding Site BS01

Receptor Information
>3kie Chain G (length=520) Species: 68742 (Adeno-associated virus 3B) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GADGVGNSSGNWHCDSQWLGDRVITTSTRTWALPTYNNHLYKQISSQSGA
SNDNHYFGYSTPWGYFDFNRFHCHFSPRDWQRLINNNWGFRPKKLSFKLF
NIQVKEVTQNDGTTTIANNLTSTVQVFTDSEYQLPYVLGSAHQGCLPPFP
ADVFMVPQYGYLTLNNGSQAVGRSSFYCLEYFPSQMLRTGNNFQFSYTFE
DVPFHSSYAHSQSLDRLMNPLIDQYLYYLNRTQGTTSGTTNQSRLLFSQA
GPQSMSLQARNWLPGPCYRQQRLSKTANDNNNSNFPWTAASKYHLNGRDS
LVNPGPAMASHKDDEEKFFPMHGNLIFGKEGTTASNAELDNVMITDEEEI
RTTNPVATEQYGTVANNLQSSNTAPTTRTVNDQGALPGMVWQDRDVYLQG
PIWAKIPHTDGHFHPSPLMGGFGLKHPPPQIMIKNTPVPANPPTTFSPAK
FASFITQYSTGQVSVEIEWELQKENSKRWNPEIQYTSNYNKSVNVDFTVD
TNGVYSEPRPIGTRYLTRNL
Ligand information
Ligand IDD5M
InChIInChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
InChIKeyKHWCHTKSEGGWEX-RRKCRQDMSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3
ACDLabs 10.04O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O
FormulaC10 H14 N5 O6 P
Name2'-DEOXYADENOSINE-5'-MONOPHOSPHATE
ChEMBLCHEMBL1206239
DrugBank
ZINCZINC000001713574
PDB chain3kie Chain G Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3kie The structure of adeno-associated virus serotype 3B (AAV-3B): insights into receptor binding and immune evasion.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		H630 G639
Binding residue
(residue number reindexed from 1)		H414 G423
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005198 structural molecule activity
Cellular Component
GO:0019028 viral capsid
GO:0039615 T=1 icosahedral viral capsid

View graph for
Molecular Function
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Cellular Component
External links
PDB RCSB:3kie, PDBe:3kie, PDBj:3kie
PDBsum3kie
PubMed20444480
UniProtO56139

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