Structure of PDB 4ucc Chain B Binding Site BS01

Receptor Information
>4ucc Chain B (length=228) Species: 11259 (Human respiratory syncytial virus A2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DSIDTPNYDVQKHINKLCGMLLITEDANHKFTGLIGMLYAMSRLGREDTI
KILRDAGYHVKANGVDVTTHRQDINGKEMKFEVLTLASLTTEIQINIEIE
SRKSYKKMLKEMGEVAPEYRHDSPDCGMIILCIAALVITKLAAGDRSGLT
AVIRRANNVLKNEMKRYKGLLPKDIANSFYEVFEKHPHFIDVFVHFGIAQ
SSTRGGSRVEGIFAGLFMNAYGLEHHHH
Ligand information
Ligand IDZKW
InChIInChI=1S/C12H8Cl2N2O4/c13-7-2-1-6(8(14)3-7)5-16-10(12(19)20)4-9(15-16)11(17)18/h1-4H,5H2,(H,17,18)(H,19,20)
InChIKeyFIUGGBBCGGFVRL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(cc1Cl)Cl)Cn2c(cc(n2)C(=O)O)C(=O)O
CACTVS 3.385OC(=O)c1cc(n(Cc2ccc(Cl)cc2Cl)n1)C(O)=O
ACDLabs 12.01O=C(O)c1cc(nn1Cc2c(Cl)cc(Cl)cc2)C(=O)O
FormulaC12 H8 Cl2 N2 O4
Name1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid
ChEMBLCHEMBL4561845
DrugBank
ZINCZINC000004808502
PDB chain4ucc Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ucc A Druggable Pocket at the Nucleocapsid/Phosphoprotein Interaction Site of the Human Respiratory Syncytial Virus.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		K46 M50 E128 S131 R132 Y135 R150 H151
Binding residue
(residue number reindexed from 1)		K16 M20 E98 S101 R102 Y105 R120 H121
Annotation score1
Binding affinityMOAD: Kd=48uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Cellular Component
GO:0019013 viral nucleocapsid

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:4ucc, PDBe:4ucc, PDBj:4ucc
PDBsum4ucc
PubMed26246564
UniProtP03418|NCAP_HRSVA Nucleoprotein (Gene Name=N)

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