Structure of PDB 7xu5 Chain B Binding Site BS01

Receptor Information
>7xu5 Chain B (length=938) Species: 2697049 (Severe acute respiratory syndrome coronavirus 2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AYTNSFTRGVYYPDKVFRSSVLHSTQDLFLPFFSNVTWFHAINPVLPFND
GVYFASTEKSNIIRGWIFGSLLIVNNATNVVIKVCEFQSEFRVYSFEYVS
QPKNLREFVFKNIDGYFKIYSKHTPILPQGFSALEPLVDLPIITRFQTLL
ALAAYYVGYLQPRTFLLKYNENGTITDAVDCALDPLSETKCTLKSFTVEK
GIYQTSNFRVQPTESIVRFPNITNLCPFGEVFNATRFASVYAWNRKRISN
CVADYSVLYNSASFSTFKCYGVSPTKLNDLCFTNVYADSFVIRGDEVRQI
APGQTGKIADYNYKLPCDFTGCVIAWNSNNLNYNYLYRLFRKSNLKPFER
DPLQSYGFQPGYQPYRVVVLSFELLHAPATVCGPKKSTNLVKNKCVNFNF
NGLTGTGVLTESNKKFLPFQQFGRDIADTTDAVRDPQTLEILDITPCSFG
GVSVITPGTNTSNQVAVLYQGVNCTEVNVFQTRAGCLIGAEHVNNSYECD
IPIGAGICASYQTSQSIIAYTMSLGAENSVAYSNNSIAIPTNFTISVTTE
ILPVSMTKTSVDCTMYICGDSTECSNLLLQYGSFCTQLNRALTGIAVEQD
KNTQEVFAQVKQIYKTPPIKDFGGFNFSQILPDPSKPSKRSFIEDLLFNK
VTFNGLTVLPPLLTDEMIAQYTSALLAGTITSGWTFGAGAALQIPFAMQM
AYRFNGIGVTQNVLYENQKLIANQFNSAIGKIQDSLSSTASALGKLQDVV
NQNAQALNTLVKQLSSNFGAISSVLNDILSRLDKCEAEVQIDRLITGRLQ
SLQTYVTQQLIRAAEIRASANLAATKMSECVLGQSKRVDFCGKGYHLMSF
PQSAPHGVVFLHVTYVPAQEKNFTTAPAICHDGKAHFPREGVFVSNGTHW
FVTQRNFYEPQIITTDNTFVSGNCDVVIGIVNNTVYDP
Ligand information
Ligand IDBLA
InChIInChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,29-15-
InChIKeyGWZYPXHJIZCRAJ-SRVCBVSDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c([nH]c1\C=C/2\C(=C(C(=O)N2)C=C)C)\C=C/3\C(=C(C(=N3)\C=C/4\C(=C(C(=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O
OpenEye OEToolkits 1.5.0Cc1c(c([nH]c1C=C2C(=C(C(=O)N2)C=C)C)C=C3C(=C(C(=N3)C=C4C(=C(C(=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O
CACTVS 3.341Cc1c([nH]c(C=C2N=C(C=C3NC(=O)C(=C3C=C)C)C(=C2CCC(O)=O)C)c1CCC(O)=O)C=C4NC(=O)C(=C4C)C=C
CACTVS 3.341Cc1c([nH]c(\C=C2/N=C(\C=C3/NC(=O)C(=C3C=C)C)C(=C2CCC(O)=O)C)c1CCC(O)=O)\C=C4/NC(=O)C(=C4C)C=C
FormulaC33 H34 N4 O6
NameBILIVERDINE IX ALPHA
ChEMBL
DrugBank
ZINCZINC000103534374
PDB chain7xu5 Chain B Residue 1401 [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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PDB7xu5 Engineered disulfide reveals structural dynamics of locked SARS-CoV-2 spike.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		N99 R102 N121 A123 R190 F192 H207 L226
Binding residue
(residue number reindexed from 1)		N61 R64 N75 A77 R106 F108 H123 L137
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0019064 fusion of virus membrane with host plasma membrane
GO:0039654 fusion of virus membrane with host endosome membrane
GO:0046813 receptor-mediated virion attachment to host cell
GO:0075509 endocytosis involved in viral entry into host cell
Cellular Component
GO:0016020 membrane
GO:0019031 viral envelope
GO:0055036 virion membrane

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7xu5, PDBe:7xu5, PDBj:7xu5
PDBsum7xu5
PubMed35905112
UniProtP0DTC2|SPIKE_SARS2 Spike glycoprotein (Gene Name=S)

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