Structure of PDB 6pxh Chain A Binding Site BS01

Receptor Information
>6pxh Chain A (length=334) Species: 1335626 (Middle East respiratory syndrome-related coronavirus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YVDVGPDSVKSACIEVDIQQTFFDKTWPRPIDVSKADGIIYPQGRTYSNI
TITYQGLFPYQGDHGDMYVYSAGHATGTTPQKLFVANYSQDVKQFANGFV
VRIGAAANSTGTVIISPSTSATIRKIYPAFMLGSSVGNFSDGKMGRFFNH
TLVLLPDGCGTLLRAFYCILEPRSGNHCPAGNSYTSFATYHTPATDCSDG
NYNRNASLNSFKEYFNLRNCTFMYTYNITEDEILEWFGITQTAQGVHLFS
SRYVDLYGGNMFQFATLPVYDTIKYYSIIPHSIRSIQSDRKAWAAFYVYK
LQPLTFLLDFSVDGYIRRAIDCGFNDLSQLHCSY
Ligand information
Ligand IDDHF
InChIInChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1
InChIKeyOZRNSSUDZOLUSN-LBPRGKRZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=NC(=O)C2=C(NCC(=N2)CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)N1
ACDLabs 10.04O=C(O)C(NC(=O)c1ccc(cc1)NCC2=NC=3C(=O)N=C(NC=3NC2)N)CCC(=O)O
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=NC3=C(NC2)NC(=NC3=O)N
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=NC3=C(NC2)NC(=NC3=O)N
CACTVS 3.341NC1=NC(=O)C2=C(NCC(=N2)CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N1
FormulaC19 H21 N7 O6
NameDIHYDROFOLIC ACID
ChEMBLCHEMBL46294
DrugBankDB02015
ZINCZINC000004228265
PDB chain6pxh Chain A Residue 428 [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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PDB6pxh Structural Definition of a Neutralization-Sensitive Epitope on the MERS-CoV S1-NTD.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		W44 P45 R46 G128 T129 I140 W310 A312
Binding residue
(residue number reindexed from 1)		W27 P28 R29 G111 T112 I123 W293 A295
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6pxh, PDBe:6pxh, PDBj:6pxh
PDBsum6pxh
PubMed31553909
UniProtK9N5Q8|SPIKE_MERS1 Spike glycoprotein (Gene Name=S)

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