Structure of PDB 7knp Chain C Binding Site BS01

Receptor Information

>7knp Chain C (length=511) Species: 235443 (Cryptococcus neoformans var. grubii H99)

LFAPPPRMQGKEGRPKPHIGPNYESYVKEWAKTVGPNSDEWWAAKARETL
DWYDDFKTVRAGGFEHGDVQWFPEGTLNAAYNCLDRHYYKNPKKTAIIYE
ADEPSESREVSYEELMQETCRVANVLKSYGVKKGDAVSIYLPMTWQAAAA
FLACARIGAIHSAVFAGFSAESLRDRVNDCECKVLITTDEGRRGGKTIAT
KQIVDAALQQCPLVENVLVLRRTGNKVPMTEGRDKWWDEECAKMPAYCPC
ERMASEDPLFILYTSKPKGVVHSTAGYLLGTALTLKYVFDAHPDDRFACM
ADIGWITGHSYIIYGPLANGITTAVFESTPVYPTPSRYWDFVDKWKATQL
YTAPTAIRLLRRMGEDHVKNHDLSSLRVLGSVGEPINPEAWHWYNDFAGK
NQCAIVDTYWMTETGSISIAPLPGAISTKPGSATFPFFGMDVDIIDPQTG
QVLEGNDVEGVLVARRPWPSIARTVYRDHKRYLETYMKPYPGYFFFGDGA
ARDYDGYMWIK

Ligand information

• Ligand ID: WT7
• InChI: InChI=1S/C14H22N5O7P/c1-2-3-4-24-27(22,23)25-5-8-10(20)11(21)14(26-8)19-7-18-9-12(15)16-6-17-13(9)19/h6-8,10-11,14,20-21H,2-5H2,1H3,(H,22,23)(H2,15,16,17)/t8-,10-,11-,14-/m1/s1
• InChIKey: VOMQEXIAZJZJAB-IDTAVKCVSA-N
• SMILES:
  CACTVS 3.385: CCCCO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
  ACDLabs 12.01: C1(C(C(C(O1)n3cnc2c(N)ncnc23)O)O)COP(OCCCC)(=O)O
  OpenEye OEToolkits 2.0.7: CCCCOP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
  OpenEye OEToolkits 2.0.7: CCCCOP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
  CACTVS 3.385: CCCCO[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
• Formula: C14 H22 N5 O7 P
• Name: 5'-O-[(S)-butoxy(hydroxy)phosphoryl]adenosine
• PDB chain: 7knp Chain C Residue 701

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7knp Crystal structure of Acetyl-CoA synthetase in complex with adenosine-5'-butylphosphate from Cryptococcus neoformans var. grubii serotype A (H99)
• Resolution: 2.25 Å
• Binding residue (original residue number in PDB): G412 P414 T437 Y438 W439 M440 T441 D527
• Binding residue (residue number reindexed from 1): G383 P385 T408 Y409 W410 M411 T412 D498
• Annotation score: 3

Enzymatic activity

• Catalytic site (original residue number in PDB): T289 T441 E442
• Catalytic site (residue number reindexed from 1): T264 T412 E413
• 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

External links

• PDB: RCSB:7knp, PDBe:7knp, PDBj:7knp
• PDBsum: 7knp
• UniProt: J9VFT1