Structure of PDB 9c8s Chain C Binding Site BS01

Receptor Information
>9c8s Chain C (length=515) Species: 235443 (Cryptococcus neoformans var. grubii H99) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLFAPPPRMQGKEGRPKPHIGPNYESYVKEWAKTVGPNSDEWWAAKARET
LDWYDDFKTVRAGGFEHGDVQWFPEGTLNAAYNCLDRHYYKNPKKTAIIY
EADEPSESREVSYEELMQETCRVANVLKSYGVKKGDAVSIYLPMTWQAAA
AFLACARIGAIHSAVFAGFSAESLRDRVNDCECKVLITTDEGRRGGKTIA
TKQIVDAALQQCPLVENVLVLRRTGNKVPMTEGRDKWWDEECAKMPAYCP
CERMASEDPLFILYTSGKPKGVVHSTAGYLLGTALTLKYVFDAHPDDRFA
CMADIGWITGHSYIIYGPLANGITTAVFESTPVYPTPSRYWDFVDKWKAT
QLYTAPTAIRLLRRMGEDHVKNHDLSSLRVLGSVGEPINPEAWHWYNDFA
GKNQCAIVDTYWMTETGSISIAPLPGAISTKPGSATFPFFGMDVDIIDPQ
TGQVLEGNDVEGVLVARRPWPSIARTVYRDHKRYLETYMKPYPGYFFFGD
GAARDYDGYMWIKGR
Ligand information
Ligand IDWTA
InChIInChI=1S/C12H18N5O7P/c1-2-22-25(20,21)23-3-6-8(18)9(19)12(24-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3H2,1H3,(H,20,21)(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
InChIKeyMXYRBUKSSSUFQO-WOUKDFQISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.385CCO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
CACTVS 3.385CCO[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.7CCOP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
ACDLabs 12.01C1(C(C(O)C(COP(O)(=O)OCC)O1)O)n2c3c(nc2)c(N)ncn3
FormulaC12 H18 N5 O7 P
Name5'-O-[(S)-ethoxy(hydroxy)phosphoryl]adenosine
ChEMBL
DrugBank
ZINC
PDB chain9c8s Chain C Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB9c8s CryoEM structure of Cryptococcus neoformans H99 Acetyl-CoA Synthetase in complex with adenosine-5'-ethylphosphate
Resolution2.37 Å
Binding residue
(original residue number in PDB)		I335 G412 E413 P414 T437 Y438 W439 M440 T441 D527 I539 R542
Binding residue
(residue number reindexed from 1)		I308 G385 E386 P387 T410 Y411 W412 M413 T414 D500 I512 R515
Annotation score3
Gene Ontology
Molecular Function
GO:0003987 acetate-CoA ligase activity
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0006085 acetyl-CoA biosynthetic process
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:9c8s, PDBe:9c8s, PDBj:9c8s
PDBsum9c8s
PubMed
UniProtJ9VFT1

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