Structure of PDB 6cf7 Chain A Binding Site BS01

Receptor Information
>6cf7 Chain A (length=322) Species: 464623 (Influenza A virus (A/Solomon Islands/3/2006(H1N1))) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DTICIGYHANNSTDTVDTVLEKNVTVTHSVNLLEDSHNGKLCRLKGIAPL
QLGNCSVAGWILGNPECELLISRESWSYIVEKPNPENGTCYPGHFADYEE
LREQLSSVSSFERFEIFPKESSWPNHTTTGVSASCSHNGESSFYKNLLWL
TGKNGLYPNLSKSYANNKEKEVLVLWGVHHPPNIGDQRALYHKENAYVSV
VSSHYSRKFTPEIAKRPKVRDQEGRINYYWTLLEPGDTIIFEANGNLIAP
RYAFALSRGFGSGIINSNAPMDECDAKCQTPQGAINSSLPFQNVHPVTIG
ECPKYVRSAKLRMVTGLRNIPS
Ligand information
Ligand IDEZ7
InChIInChI=1S/C28H27N9O3/c1-18(38)30-21-8-9-24-22(17-21)31-27(40-24)20-10-11-29-23(16-20)28(39)37-14-12-36(13-15-37)25(19-6-4-3-5-7-19)26-32-34-35(2)33-26/h3-11,16-17,25H,12-15H2,1-2H3,(H,30,38)/t25-/m1/s1
InChIKeyVMAAUIZLAZYALS-RUZDIDTESA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c2c(cc1nc(oc1c2)c3ccnc(c3)C(N4CCN(CC4)C(c5ccccc5)c6nnn(n6)C)=O)NC(C)=O
CACTVS 3.385Cn1nnc(n1)[C@H](N2CCN(CC2)C(=O)c3cc(ccn3)c4oc5ccc(NC(C)=O)cc5n4)c6ccccc6
OpenEye OEToolkits 2.0.6CC(=O)Nc1ccc2c(c1)nc(o2)c3ccnc(c3)C(=O)N4CCN(CC4)[C@H](c5ccccc5)c6nnn(n6)C
OpenEye OEToolkits 2.0.6CC(=O)Nc1ccc2c(c1)nc(o2)c3ccnc(c3)C(=O)N4CCN(CC4)C(c5ccccc5)c6nnn(n6)C
CACTVS 3.385Cn1nnc(n1)[CH](N2CCN(CC2)C(=O)c3cc(ccn3)c4oc5ccc(NC(C)=O)cc5n4)c6ccccc6
FormulaC28 H27 N9 O3
NameN-[2-(2-{4-[(R)-(2-methyl-2H-tetrazol-5-yl)(phenyl)methyl]piperazine-1-carbonyl}pyridin-4-yl)-1,3-benzoxazol-5-yl]acetamide
ChEMBLCHEMBL4854076
DrugBank
ZINC
PDB chain6cf7 Chain B Residue 201 [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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PDB6cf7 A small-molecule fusion inhibitor of influenza virus is orally active in mice.
Resolution2.719 Å
Binding residue
(original residue number in PDB)		H18 H38 T318
Binding residue
(residue number reindexed from 1)		H8 H28 T315
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.91,Kd=12.2nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046789 host cell surface receptor binding
Biological Process
GO:0019064 fusion of virus membrane with host plasma membrane
Cellular Component
GO:0019031 viral envelope

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6cf7, PDBe:6cf7, PDBj:6cf7
PDBsum6cf7
PubMed30846569
UniProtA7Y8I1

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