Structure of PDB 8w0j Chain B Binding Site BS01

Receptor Information
>8w0j Chain B (length=584) Species: 5476 (Candida albicans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QTHNVVHEANGVKLRETPKEFFERQPNKGHIHDVNQYKQMYEQSIKDPQG
FFGPLAKELLSWDHDFHTVKSGTLKNGDAAWFLGGELNASYNCVDRHAFA
NPDKPALICEADDEKDSHILTYGDLLREVSKVAGVLQSWGIKKGDTVAVY
LPMNAQAIIAMLAIARLGAAHSVIFAGFSAGSIKDRVNDASCKALITCDE
GKRGGRTTNIKKLCDEALVDCPTVEKVLVYKRTNNPEIHLTEGRDYYWDV
ETAKFPGYLPPVSVNSEDPLFLLYTSTGTPKGVVHSTAGYLLGAALSTKY
IFDIHPEDILFTAGDVGWITGHTYALYGPLLLGVPTIIFEGTPAYPDYGR
FWQIVEKHKATHFYVAPTALRLLRKAGEQEIAKYDLSSLRTLGSVGEPIS
PDIWEWYNEFVGKNQCHISDTYWQTESGSHLIAPLAGVVPNKPGSASYPF
FGIDAALIDPVTGVEIEGNDAEGVLAIKDHWPSMARTVYKNHTKYMDTYM
NPYPGYYFTGDGAARDHDGYYWIRGRVVSGHRLSTAEIEAALIEDVVGIH
DDITGQAVIAYGLRKELVLQVRKTIGPFAAPKSV
Ligand information
Ligand IDYHT
InChIInChI=1S/C13H16N5O7P/c1-2-3-23-26(21,22)24-4-7-9(19)10(20)13(25-7)18-6-17-8-11(14)15-5-16-12(8)18/h1,5-7,9-10,13,19-20H,3-4H2,(H,21,22)(H2,14,15,16)/t7-,9-,10-,13-/m1/s1
InChIKeyJGOCYNVVFDYFDU-QYVSTXNMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C#CCOP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
ACDLabs 12.01O=P(O)(OCC#C)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
OpenEye OEToolkits 2.0.7C#CCOP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OCC#C)[CH](O)[CH]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OCC#C)[C@@H](O)[C@H]3O
FormulaC13 H16 N5 O7 P
Name5'-O-{(S)-hydroxy[(prop-2-yn-1-yl)oxy]phosphoryl}adenosine
ChEMBL
DrugBank
ZINC
PDB chain8w0j 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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PDB8w0j Crystal structure of Acetyl-CoA synthetase 2 from Candida albicans in complex with a propyne AMP ester inhibitor
Resolution2.85 Å
Binding residue
(original residue number in PDB)		G417 E418 P419 T442 Y443 W444 Q445 T446 D532 I544
Binding residue
(residue number reindexed from 1)		G396 E397 P398 T421 Y422 W423 Q424 T425 D511 I523
Annotation score3
Enzymatic activity
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
Biological Process
GO:0019427 acetyl-CoA biosynthetic process from acetate

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8w0j, PDBe:8w0j, PDBj:8w0j
PDBsum8w0j
PubMed
UniProtQ8NJN3|ACS2_CANAL Acetyl-coenzyme A synthetase 2 (Gene Name=ACS2)

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