Structure of PDB 8w0m Chain B Binding Site BS01

Receptor Information
>8w0m Chain B (length=525) 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
TAKFPGYLPPVSVNSEDPLFLLYTSGTPKGVVHSTAGYLLGAALSTKYIF
DIHPEDILFTAGDVGWITGHTYALYGPLLLGVPTIIFEGTPAYPDYGRFW
QIVEKHKATHFYVAPTALRLLRKAGEQEIAKYDLSSLRTLGSVGEPISPD
IWEWYNEFVGKNQCHISDTYWQTESGSHLIAPLAGVVPNKPGSASYPFFG
IDAALIDPVTGVEIEGNDAEGVLAIKDHWPSMARTVYKNHTKYMDTYMNP
YPGYYFTGDGAARDHDGYYWIRGRV
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 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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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 I340 G417 E418 P419 T442 Y443 W444 Q445 T446 D532 I544
Binding residue
(residue number reindexed from 1)		W316 I317 G394 E395 P396 T419 Y420 W421 Q422 T423 D509 I521
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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