Structure of PDB 8sf3 Chain A Binding Site BS02

Receptor Information
>8sf3 Chain A (length=662) Species: 5671 (Leishmania infantum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RDSNVVEPTEANGKKSHVGPHLGSRMRIYEYSIEHNDAFWAEIARRDFYW
KTTWPDDQHVKSYNFDKSKGPIFVKWFEGAVTNVCYNALDRHLPAHKDRV
CFYFEGNDPSVTEAVTYGSMYTRVVELANVLKYQYGIAKGDRVGLYLPMI
PFAAVAMLACARIGAVITVIFGGFSAQALSSRLKDAQTKLLITADASARG
TKPIPLKDVADEALKECEEEGMSIACLVAENMSCKMKEGRDTWYGDALAR
LTPEQHEECPVEWMDAEDVLFLLYTSGSTGKPKAIVHTTAGYMVYASTTF
MYSFDYHMDDVYFCTADIGWITGHSYVVYGPMIHCATSVLFEGVPNYPDY
SRWWQLVEKYKVSILYTAPTAIRSLMQAGDDYVKVGNRSTLRVLGSVGEP
INVEAWKWLRDVGGEGHCDVSDTWWQTETGGHMITPMPGCTPMKPGSATL
PFFGVQPVILDPMKLHEKQGPAEGLLAIRAPWPGMARTIYGDHARFEKTY
FGVDGYYMTGDGARRDSDGYYWITGRVDDVLNVSGHRIGTSEIEDAVNTH
PAVVESAVVGFPHNIKGEGIYVFLTFRQGTEVTPELLAAVKATVRKVIGP
LATPDVMQVARVGLPKTRSGKIVRRILRKVSAGQYTELGDTSTLANPDVV
EDLIAEHQRLCS
Ligand information
Ligand IDCOA
InChIInChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyRGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.5.0CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC21 H36 N7 O16 P3 S
NameCOENZYME A
ChEMBLCHEMBL1213327
DrugBankDB01992
ZINCZINC000008551087
PDB chain8sf3 Chain A Residue 803 [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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PDB8sf3 Crystal Structure of Acetyl-coenzyme A synthetase from Leishmania infantum (AMP and CoA bound)
Resolution1.7 Å
Binding residue
(original residue number in PDB)		F209 G210 G211 R237 K240 R636 P641
Binding residue
(residue number reindexed from 1)		F171 G172 G173 R199 K202 R595 P600
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:0006085 acetyl-CoA biosynthetic process
GO:0019427 acetyl-CoA biosynthetic process from acetate

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8sf3, PDBe:8sf3, PDBj:8sf3
PDBsum8sf3
PubMed
UniProtA4I093

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