Structure of PDB 8eps Chain A Binding Site BS01

Receptor Information
>8eps Chain A (length=652) Species: 5207 (Cryptococcus neoformans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHVHPLPDSVPESEDLFAPPPRMQGKEGRPKPHIGPNYESYVKEWAKTVG
PNSDEWWAAKARETLDWYDDFKTVRAGGFEHGDVQWFPEGTLNAAYNCLD
RHYYKNPKKTAIIYEADEPSESREVSYEELMQETCRVANVLKSYGVKKGD
AVSIYLPMTWQAAAAFLACARIGAIHSAVFAGFSAESLRDRVNDCECKVL
ITTDEGRRGGKTIATKQIVDAALQQCPLVENVLVLRRTGNKVPMTEGRDK
WWDEECAKMPAYCPCERMASEDPLFILYTSKPKGVVHSTAGYLLGTALTL
KYVFDAHPDDRFACMADIGWITGHSYIIYGPLANGITTAVFESTPVYPTP
SRYWDFVDKWKATQLYTAPTAIRLLRRMGEDHVKNHDLSSLRVLGSVGEP
INPEAWHWYNDFAGKNQCAIVDTYWMTETGSISIAPLPGAISTKPGSATF
PFFGMDVDIIDPQTGQVLEGNDVEGVLVARRPWPSIARTVYRDHKRYLET
YMKPYPGYFFFGDGAARDYDGYMWIKGRVDDVINVSGHRLSTAEVESALI
LHKGVAETAVVGCADDLTGQAVYAFVTMKPEFDLKATKEADLSKELAIQV
RKVIGPFAAPKKIYLVSDLPKTRSGKIMRRVLRKIVAGADPQIVEEVKQK
VT
Ligand information
Ligand IDWPO
InChIInChI=1S/C13H18N5O7P/c1-2-3-23-26(21,22)24-4-7-9(19)10(20)13(25-7)18-6-17-8-11(14)15-5-16-12(8)18/h2,5-7,9-10,13,19-20H,1,3-4H2,(H,21,22)(H2,14,15,16)/t7-,9-,10-,13-/m1/s1
InChIKeyLNGYCTNQUWBENP-QYVSTXNMSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=P(O)(OCC=C)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
OpenEye OEToolkits 2.0.7C=CCOP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OCC=C)[CH](O)[CH]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OCC=C)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.7C=CCOP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
FormulaC13 H18 N5 O7 P
Name5'-O-{(S)-hydroxy[(prop-2-en-1-yl)oxy]phosphoryl}adenosine
ChEMBL
DrugBank
ZINC
PDB chain8eps Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8eps Crystal Structure of Acetyl-CoA synthetase in complex with an allyl ester AMP inhibitor from Cryptococcus neoformans H99
Resolution2.65 Å
Binding residue
(original residue number in PDB)		W334 G412 E413 P414 D436 T437 Y438 W439 M440 T441 D527 I539
Binding residue
(residue number reindexed from 1)		W320 G398 E399 P400 D422 T423 Y424 W425 M426 T427 D513 I525
Annotation score3
Enzymatic activity
Enzyme Commision number 6.2.1.1: acetate--CoA ligase.
Gene Ontology
Molecular Function
GO:0003987 acetate-CoA ligase activity
GO:0005524 ATP binding
GO:0016208 AMP binding
GO:0016874 ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0006085 acetyl-CoA biosynthetic process
GO:0019427 acetyl-CoA biosynthetic process from acetate
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8eps, PDBe:8eps, PDBj:8eps
PDBsum8eps
PubMed
UniProtJ9VFT1

[Back to BioLiP]