Structure of PDB 8w0m Chain A Binding Site BS01

Receptor Information
>8w0m Chain A (length=599) Species: 5476 (Candida albicans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
THNVVHEANGVKLRETPKEFFERQPNKGHIHDVNQYKQMYEQSIKDPQGF
FGPLAKELLSWDHDFHTVKSGTLKNGDAAWFLGGELNASYNCVDRHAFAN
PDKPALICEADDEKDSHILTYGDLLREVSKVAGVLQSWGIKKGDTVAVYL
PMNAQAIIAMLAIARLGAAHSVIFAGFSAGSIKDRVNDASCKALITCDEG
KRGGRTTNIKKLCDEALVDCPTVEKVLVYKRTNNPEIHLTEGRDYYWDVE
TAKFPGYLPPVSVNSEDPLFLLYTSGSTGTPKGVVHSTAGYLLGAALSTK
YIFDIHPEDILFTAGDVGWITGHTYALYGPLLLGVPTIIFEGTPAYPDYG
RFWQIVEKHKATHFYVAPTALRLLRKAGEQEIAKYDLSSLRTLGSVGEPI
SPDIWEWYNEFVGKNQCHISDTYWQTESGSHLIAPLAGVVPNKPGSASYP
FFGIDAALIDPVTGVEIEGNDAEGVLAIKDHWPSMARTVYKNHTKYMDTY
MNPYPGYYFTGDGAARDHDGYYWIRGRVDDVVNVSGHRLSTAEIEAALIE
DKKVSEAAVVGIHDDITGQAVIAYVALKELRKELVLQVRKTIGPFAAPK
Ligand information
Ligand ID7RM
InChIInChI=1S/C12H16N6O7S/c1-5(19)17-26(22,23)24-2-6-8(20)9(21)12(25-6)18-4-16-7-10(13)14-3-15-11(7)18/h3-4,6,8-9,12,20-21H,2H2,1H3,(H,17,19)(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
InChIKeySKYBLZMECJREBK-WOUKDFQISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.385CC(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
CACTVS 3.385CC(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
ACDLabs 12.01CC(NS(=O)(=O)OCC3C(O)C(O)C(n2cnc1c2ncnc1N)O3)=O
OpenEye OEToolkits 2.0.6CC(=O)NS(=O)(=O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
FormulaC12 H16 N6 O7 S
Name5'-O-(acetylsulfamoyl)adenosine
ChEMBLCHEMBL1162049
DrugBank
ZINCZINC000028865840
PDB chain8w0m 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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PDB8w0m Crystal structure of Acetyl-CoA synthetase 2 from Candida albicans in complex with a Acetyl Sulfamate AMP ester inhibitor
Resolution3.1 Å
Binding residue
(original residue number in PDB)		W339 G417 E418 P419 D441 T442 Y443 W444 Q445 T446 D532 I544 R547 R558
Binding residue
(residue number reindexed from 1)		W319 G397 E398 P399 D421 T422 Y423 W424 Q425 T426 D512 I524 R527 R538
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:8w0m, PDBe:8w0m, PDBj:8w0m
PDBsum8w0m
PubMed
UniProtQ8NJN3|ACS2_CANAL Acetyl-coenzyme A synthetase 2 (Gene Name=ACS2)

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