Structure of PDB 8g0u Chain A Binding Site BS01

Receptor Information
>8g0u Chain A (length=666) Species: 5207 (Cryptococcus neoformans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VHHVHPLPDSVPESEDLFAPPPRMQGKEGRPKPHIGPNYESYVKEWAKTV
GPNSDEWWAAKARETLDWYDDFKTVRAGGFEHGDVQWFPEGTLNAAYNCL
DRHYYKNPKKTAIIYEADEPSESREVSYEELMQETCRVANVLKSYGVKKG
DAVSIYLPMTWQAAAAFLACARIGAIHSAVFAGFSAESLRDRVNDCECKV
LITTDEGRRGGKTIATKQIVDAALQQCPLVENVLVLRRTGNKVPMTEGRD
KWWDEECAKMPAYCPCERMASEDPLFILYTSTGKPKGVVHSTAGYLLGTA
LTLKYVFDAHPDDRFACMADIGWITGHSYIIYGPLANGITTAVFESTPVY
PTPSRYWDFVDKWKATQLYTAPTAIRLLRRMGEDHVKNHDLSSLRVLGSV
GEPINPEAWHWYNDFAGKNQCAIVDTYWMTETGSISIAPLPGAISTKPGS
ATFPFFGMDVDIIDPQTGQVLEGNDVEGVLVARRPWPSIARTVYRDHKRY
LETYMKPYPGYFFFGDGAARDYDGYMWIKGRVDDVINVSGHRLSTAEVES
ALILHKGVAETAVVGCADDLTGQAVYAFVTMKPEFDLKATKEADLSKELA
IQVRKVIGPFAAPKKIYLVSDLPKTRSGKIMRRVLRKIVAGEGDQLGDLS
SIADPQIVEEVKQKVT
Ligand information
Ligand IDYHQ
InChIInChI=1S/C13H20N5O7P/c1-6(2)25-26(21,22)23-3-7-9(19)10(20)13(24-7)18-5-17-8-11(14)15-4-16-12(8)18/h4-7,9-10,13,19-20H,3H2,1-2H3,(H,21,22)(H2,14,15,16)/t7-,9-,10-,13-/m1/s1
InChIKeyUCVFYZHKFZWYCU-QYVSTXNMSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
CACTVS 3.385CC(C)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.7CC(C)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
OpenEye OEToolkits 2.0.7CC(C)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
ACDLabs 12.01CC(C)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
FormulaC13 H20 N5 O7 P
Name5'-O-{(R)-hydroxy[(propan-2-yl)oxy]phosphoryl}adenosine
ChEMBL
DrugBank
ZINC
PDB chain8g0u Chain A Residue 803 [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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PDB8g0u Crystal Structure of Acetyl-CoA synthetase in complex with an isopropyl ester AMP inhibitor from Cryptococcus neoformans H99
Resolution1.9 Å
Binding residue
(original residue number in PDB)		W334 I335 G412 E413 P414 T437 Y438 W439 M440 T441 D527 I539 R542
Binding residue
(residue number reindexed from 1)		W323 I324 G401 E402 P403 T426 Y427 W428 M429 T430 D516 I528 R531
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8g0u, PDBe:8g0u, PDBj:8g0u
PDBsum8g0u
PubMed
UniProtJ9VFT1

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