Structure of PDB 7knp Chain B Binding Site BS01

Receptor Information
>7knp Chain B (length=658) 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
KWWDEECAKMPAYCPCERMASEDPLFILYTSKPKGVVHSTAGYLLGTALT
LKYVFDAHPDDRFACMADIGWITGHSYIIYGPLANGITTAVFESTPVYPT
PSRYWDFVDKWKATQLYTAPTAIRLLRRMGEDHVKNHDLSSLRVLGSVGE
PINPEAWHWYNDFAGKNQCAIVDTYWMTETGSISIAPLPGAISTKPGSAT
FPFFGMDVDIIDPQTGQVLEGNDVEGVLVARRPWPSIARTVYRDHKRYLE
TYMKPYPGYFFFGDGAARDYDGYMWIKGRVDDVINVSGHRLSTAEVESAL
ILHKGVAETAVVGCADDLTGQAVYAFVTMKPEFDLKEADLSKELAIQVRK
VIGPFAAPKKIYLVSDLPKTRSGKIMRRVLRKIVAGEGDQSSIADPQIVE
EVKQKVTG
Ligand information
Ligand IDWT7
InChIInChI=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
InChIKeyVOMQEXIAZJZJAB-IDTAVKCVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
ACDLabs 12.01C1(C(C(C(O1)n3cnc2c(N)ncnc23)O)O)COP(OCCCC)(=O)O
OpenEye OEToolkits 2.0.7CCCCOP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
OpenEye OEToolkits 2.0.7CCCCOP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.385CCCCO[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
FormulaC14 H22 N5 O7 P
Name5'-O-[(S)-butoxy(hydroxy)phosphoryl]adenosine
ChEMBL
DrugBank
ZINC
PDB chain7knp 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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PDB7knp Crystal structure of Acetyl-CoA synthetase in complex with adenosine-5'-butylphosphate from Cryptococcus neoformans var. grubii serotype A (H99)
Resolution2.25 Å
Binding residue
(original residue number in PDB)		T336 V411 G412 E413 P414 T437 Y438 W439 M440 T441 D527 I539 R542
Binding residue
(residue number reindexed from 1)		T323 V398 G399 E400 P401 T424 Y425 W426 M427 T428 D514 I526 R529
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) T289 T441 E442 N548 R553 K640
Catalytic site (residue number reindexed from 1) T280 T428 E429 N535 R540 K624
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:7knp, PDBe:7knp, PDBj:7knp
PDBsum7knp
PubMed
UniProtJ9VFT1

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