Structure of PDB 5k8f Chain B Binding Site BS01

Receptor Information
>5k8f Chain B (length=655) Species: 235443 (Cryptococcus neoformans var. grubii H99) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHVHPLPDSVPESEDLFAPPPRMQGKEGRPKPHIGPNYESYVKEWAKTVG
PNSDEWWAAKARETLDWYDDFKTVRAGGFEHGDVQWFPEGTLNAAYNCLD
RHYYKNPKKTAIIYEADEPSESREVSYEELMQETCRVANVLKSYGVKKGD
AVSIYLPMTWQAAAAFLACARIGAIHSAVFAGFSAESLRDRVNDCECKVL
ITTDEGRRGGKTIATKQIVDAALQQCPLVENVLVLRRTGNKVPMTEGRDK
WWDEECAKMPAYCPCERMASEDPLFILYTSGSTGKPKGVVHSTAGYLLGT
ALTLKYVFDAHPDDRFACMADIGWITGHSYIIYGPLANGITTAVFESTPV
YPTPSRYWDFVDKWKATQLYTAPTAIRLLRRMGEDHVKNHDLSSLRVLGS
VGEPINPEAWHWYNDFAGKNQCAIVDTYWMTETGSISIAPLPGAISTKPG
SATFPFFGMDVDIIDPQTGQVLEGNDVEGVLVARRPWPSIARTVYRDHKR
YLETYMKPYPGYFFFGDGAARDYDGYMWIKGRVDDVINVSGHRLSTAEVE
SALILHKGVAETAVVGCADDLTGQAVYAFVTMKPEFDLKATKEADLSKEL
AIQVRKVIGPFAAPKKIYLVSDLPKTRSGKIMRRVLRKIVAGEPQIVEEV
KQKVT
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 B 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 G412 E413 P414 T437 Y438 M440 T441 D527 R542 K640
Binding residue
(residue number reindexed from 1)		T279 S280 G281 S282 T283 G402 E403 P404 T427 Y428 M430 T431 D517 R532 K630
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) T289 T441 E442 N548 R553 K640
Catalytic site (residue number reindexed from 1) T279 T431 E432 N538 R543 K630
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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