Structure of PDB 6men Chain B Binding Site BS01

Receptor Information
>6men Chain B (length=161) Species: 694007 (Tylonycteris bat coronavirus HKU4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KYKHTVINNSVTLVLGDAIQIASLLPKCILVNAANRHLKHGGGIAGVINK
ASGGDVQEESDEYISNNGPLHVGDSVLLKGHGLADAILHVVGPDARNNED
AALLKRCYKAFNKHTIVVTPLISAGIFSVDPKVSFEYLLANVTTTTYVVV
NNEDIYNTLAT
Ligand information
Ligand IDADQ
InChIInChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1
InChIKeyWFPZSXYXPSUOPY-ROYWQJLOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O
ACDLabs 10.04O=P(OC1OC(C(O)C(O)C1O)CO)(O)OP(=O)(O)OCC4OC(n2c3ncnc(N)c3nc2)C(O)C4O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@@](=O)(O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O
FormulaC16 H25 N5 O15 P2
NameADENOSINE-5'-DIPHOSPHATE-GLUCOSE;
ADENOSINE-5'-MONOPHOSPHATE GLUCOPYRANOSYL-MONOPHOSPHATE ESTER
ChEMBLCHEMBL227552
DrugBankDB01774
ZINCZINC000008216005
PDB chain6men Chain B Residue 500 [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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PDB6men ADP-Ribose and Analogues bound to the DeMARylating Macrodomain from the Bat Coronavirus HKU4
Resolution1.5 Å
Binding residue
(original residue number in PDB)		D325 A326 A341 A342 N343 K347 I352 P428 L429 S431 A432 G433 I434 F435 V457
Binding residue
(residue number reindexed from 1)		D17 A18 A33 A34 N35 K39 I44 P120 L121 S123 A124 G125 I126 F127 V149
Annotation score3
Enzymatic activity
Enzyme Commision number 2.1.1.56: mRNA (guanine-N(7))-methyltransferase.
2.1.1.57: methyltransferase cap1.
2.7.7.48: RNA-directed RNA polymerase.
2.7.7.50: mRNA guanylyltransferase.
3.1.13.-
3.4.19.12: ubiquitinyl hydrolase 1.
3.4.22.-
3.6.4.12: DNA helicase.
3.6.4.13: RNA helicase.
4.6.1.-
External links
PDB RCSB:6men, PDBe:6men, PDBj:6men
PDBsum6men
PubMed
UniProtP0C6W3|R1AB_BCHK4 Replicase polyprotein 1ab (Gene Name=rep)

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