Structure of PDB 8g0u Chain C Binding Site BS01

Receptor Information
>8g0u Chain C (length=455) Species: 5207 (Cryptococcus neoformans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NYESYVKEWAKTVGPNSDEWWAAKARETLDWYDDFKTVRAGGFEHGDVQW
FPEGTLNAAYNCLDRHYYKNPKKTAIIYEADEPSESREVSYEELMQETCR
VANVLKSYGVKKGDAVSIYLPMTWQAAAAFLACARIGAIHSAVFAGFSAE
SLRDRVNDCECKVLITTDEGRRGGKTIATKQIVDAALQQCPLVENVLVLR
RTGNKVPMTEGRDKWWDEECAKMPAYCPCERMASEDPLFILYTPKGVVHS
TAGYLLGTALTLKYVFDAHPDDRFACMADIGWITGHSYIIYGPLANGITT
AVFESTPVYPTPSRYWDFVDKWKATQLYTAPTAIRLLHVKNHDLSSLRVL
GSVGEPIGKNQCAIVDTYWMTETGSISIAPLPTFPFFGMDVDIIDPQTGQ
VLEGNDVEGVLVARRPWPSIARTVYRDHKRYLETYMKPYPGYFFFGDGAA
RMWIK
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 C Residue 703 [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)		G412 E413 P414 D436 T437 Y438 W439 M440 T441 D527
Binding residue
(residue number reindexed from 1)		G354 E355 P356 D366 T367 Y368 W369 M370 T371 D447
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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