Structure of PDB 5k8f Chain A Binding Site BS01

Receptor Information
>5k8f Chain A (length=656) Species: 235443 (Cryptococcus neoformans var. grubii H99) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VHHVHPLPDSVPESEDLFAPPPRMQGKEGRPKPHIGPNYESYVKEWAKTV
GPNSDEWWAAKARETLDWYDDFKTVRAGGFEHGDVQWFPEGTLNAAYNCL
DRHYYKNPKKTAIIYEADEPSESREVSYEELMQETCRVANVLKSYGVKKG
DAVSIYLPMTWQAAAAFLACARIGAIHSAVFAGFSAESLRDRVNDCECKV
LITTDEGRRGGKTIATKQIVDAALQQCPLVENVLVLRRTGNKVPMTEGRD
KWWDEECAKMPAYCPCERMASEDPLFILYTSGSTGKPKGVVHSTAGYLLG
TALTLKYVFDAHPDDRFACMADIGWITGHSYIIYGPLANGITTAVFESTP
VYPTPSRYWDFVDKWKATQLYTAPTAIRLLRRMGEDHVKNHDLSSLRVLG
SVGEPINPEAWHWYNDFAGKNQCAIVDTYWMTETGSISIAPLPGAISTKP
GSATFPFFGMDVDIIDPQTGQVLEGNDVEGVLVARRPWPSIARTVYRDHK
RYLETYMKPYPGYFFFGDGAARDYDGYMWIKGRVDDVINVSGHRLSTAEV
ESALILHKGVAETAVVGCADDLTGQAVYAFVTMKPEFDLKATKEADLSKE
LAIQVRKVIGPFAAPKKIYLVSDLPKTRSGKIMRRVLRKIVAGEPQIVEE
VKQKVT
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
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)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain5k8f 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

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PDB5k8f Crystal structure of Acetyl-CoA Synthetase in complex with ATP and Acetyl-AMP from Cryptococcus neoformans H99
Resolution2.45 Å
Binding residue
(original residue number in PDB)		T289 S290 G291 S292 T293 K297 G412 E413 P414 T437 Y438 M440 T441 D527 I539 R542 K640
Binding residue
(residue number reindexed from 1)		T280 S281 G282 S283 T284 K288 G403 E404 P405 T428 Y429 M431 T432 D518 I530 R533 K631
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) T289 T441 E442 N548 R553 K640
Catalytic site (residue number reindexed from 1) T280 T432 E433 N539 R544 K631
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:5k8f, PDBe:5k8f, PDBj:5k8f
PDBsum5k8f
PubMed
UniProtJ9VFT1

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