Structure of PDB 7kds Chain A Binding Site BS01

Receptor Information
>7kds Chain A (length=654) Species: 237561 (Candida albicans SC5314) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QTHNVVHEANGVKLRETPKEFFERQPNKGHIHDVNQYKQMYEQSIKDPQG
FFGPLAKELLSWDHDFHTVKSGTLKNGDAAWFLGGELNASYNCVDRHAFA
NPDKPALICEADDEKDSHILTYGDLLREVSKVAGVLQSWGIKKGDTVAVY
LPMNAQAIIAMLAIARLGAAHSVIFAGFSAGSIKDRVNDASCKALITCDE
GKRGGRTTNIKKLCDEALVDCPTVEKVLVYKRTNNPEIHLTEGRDYYWDV
ETAKFPGYLPPVSVNSEDPLFLLYTSGSTGTPKGVVHSTAGYLLGAALST
KYIFDIHPEDILFTAGDVGWITGHTYALYGPLLLGVPTIIFEGTPAYPDY
GRFWQIVEKHKATHFYVAPTALRLLRKAGEQEIAKYDLSSLRTLGSVGEP
ISPDIWEWYNEFVGKNQCHISDTYWQTESGSHLIAPLAGVVPNKPGSASY
PFFGIDAALIDPVTGVEIEGNDAEGVLAIKDHWPSMARTVYKNHTKYMDT
YMNPYPGYYFTGDGAARDHDGYYWIRGRVDDVVNVSGHRLSTAEIEAALI
EDKKVSEAAVVGIHDDITGQAVIAYVALKEEDSEGLRKELVLQVRKTIGP
FAAPKSVIIVQDLPKTRSGKIMRRILRKVSSNEASTLSNPQSVEGIISAF
GAQF
Ligand information
Ligand IDPRX
InChIInChI=1S/C13H20N5O7P/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/h5-7,9-10,13,19-20H,2-4H2,1H3,(H,21,22)(H2,14,15,16)/t7-,9-,10-,13-/m1/s1
InChIKeyXAMXMSZRQHPMRX-QYVSTXNMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCOP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.385CCCO[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 12.01OC1C(OC(COP(=O)(O)OCCC)C1O)n2cnc3c2ncnc3N
OpenEye OEToolkits 1.7.6CCCO[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.385CCCO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
FormulaC13 H20 N5 O7 P
NameADENOSINE-5'-MONOPHOSPHATE-PROPYL ESTER;
ADENOSINE-5'-PROPYLPHOSPHATE
ChEMBL
DrugBankDB03230
ZINCZINC000015894146
PDB chain7kds Chain A Residue 700 [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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PDB7kds Crystal structure of Acetyl-CoA synthetase 2 in complex with Adenosine-5'-propylphosphate from Candida albicans
Resolution2.9 Å
Binding residue
(original residue number in PDB)		I340 G417 E418 P419 D441 T442 Y443 W444 Q445 T446 D532 R547 N553 R558
Binding residue
(residue number reindexed from 1)		I321 G398 E399 P400 D422 T423 Y424 W425 Q426 T427 D513 R528 N534 R539
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) T294 T446 E447 N553 R558 K643
Catalytic site (residue number reindexed from 1) T275 T427 E428 N534 R539 K620
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:7kds, PDBe:7kds, PDBj:7kds
PDBsum7kds
PubMed
UniProtQ8NJN3|ACS2_CANAL Acetyl-coenzyme A synthetase 2 (Gene Name=ACS2)

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