Structure of PDB 2rs1 Chain 1 Binding Site BS01

Receptor Information

>2rs1 Chain 1 (length=273) Species: 169066 (Human rhinovirus sp.)

TVASISSGPKHTQKVPILTANETGATMPVLPSDSIETRTTYMHFNGSETD
VECFLGRAACVHVTEIQNKDATGIDNHREAKLFNDWKINLSSLVQLRKKL
ELFTYVRFDSEYTILATASQPDSANYSSNLVVQAMYVPPGAPNPKEWDDY
TWQSASNPSVFFKVGDTSRFSVPYVGLASAYNCFYDGYSHDDAETQYGIT
VLNHMGSMAFRIVNEHDEHKTLVKIRVYHRAKHVEAWIPRAPRALPYTSI
GRTNYPKNTEPVIKKRKGDIKSY

Ligand information

• Ligand ID: W84
• InChI: InChI=1S/C21H28N2O3/c1-16-14-20(26-23-16)8-6-4-3-5-7-13-24-19-11-9-18(10-12-19)21-22-17(2)15-25-21/h9-12,14,17H,3-8,13,15H2,1-2H3/t17-/m0/s1
• InChIKey: NEAZMARKCJKUMF-KRWDZBQOSA-N
• SMILES:
  CACTVS 3.341: C[CH]1COC(=N1)c2ccc(OCCCCCCCc3onc(C)c3)cc2
  OpenEye OEToolkits 1.5.0: Cc1cc(on1)CCCCCCCOc2ccc(cc2)C3=NC(CO3)C
  OpenEye OEToolkits 1.5.0: Cc1cc(on1)CCCCCCCOc2ccc(cc2)C3=N[C@H](CO3)C
  CACTVS 3.341: C[C@H]1COC(=N1)c2ccc(OCCCCCCCc3onc(C)c3)cc2
  ACDLabs 10.04: N1=C(OCC1C)c3ccc(OCCCCCCCc2onc(c2)C)cc3
• Formula: C21 H28 N2 O3
• Name: 5-(7-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE;
  WIN I(S);
  WIN 52084 (S)
• ChEMBL: CHEMBL167672
• PDB chain: 2rs1 Chain 1 Residue 900

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2rs1 Structural analysis of antiviral agents that interact with the capsid of human rhinoviruses.
• Resolution: 3.0 Å
• Binding residue (original residue number in PDB): I104 L106 Y128 Y152 S175 V176 F186 V188 Y197 N219 M221
• Binding residue (residue number reindexed from 1): I88 L90 Y112 Y136 S159 V160 F170 V172 Y181 N203 M205
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.7.7.48: RNA-directed RNA polymerase.
  3.4.22.28: picornain 3C.
  3.4.22.29: picornain 2A.
  3.6.1.15: nucleoside-triphosphate phosphatase.

Gene Ontology

Molecular Function

• GO:0005198 structural molecule activity

External links

• PDB: RCSB:2rs1, PDBe:2rs1, PDBj:2rs1
• PDBsum: 2rs1
• PubMed: 2558377
• UniProt: P03303|POLG_HRV14 Genome polyprotein