Structure of PDB 8u2t Chain A Binding Site BS02

Receptor Information
>8u2t Chain A (length=661) Species: 5671 (Leishmania infantum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DSNVVEPTEANGKKSHVGPHLGSRMRIYEYSIEHNDAFWAEIARRDFYWK
TTWPDDQHVKSYNFDKSKGPIFVKWFEGAVTNVCYNALDRHLPAHKDRVC
FYFEGNDPSVTEAVTYGSMYTRVVELANVLKYQYGIAKGDRVGLYLPMIP
FAAVAMLACARIGAVITVIFGGFSAQALSSRLKDAQTKLLITADASARGT
KPIPLKDVADEALKECEEEGMSIACLVAENMSCKMKEGRDTWYGDALARL
TPEQHEECPVEWMDAEDVLFLLYTSGSTGKPKAIVHTTAGYMVYASTTFM
YSFDYHMDDVYFCTADIGWITGHSYVVYGPMIHCATSVLFEGVPNYPDYS
RWWQLVEKYKVSILYTAPTAIRSLMQAGDDYVKVGNRSTLRVLGSVGEPI
NVEAWKWLRDVGGEGHCDVSDTWWQTETGGHMITPMPGCTPMKPGSATLP
FFGVQPVILDPMKLHEKQGPAEGLLAIRAPWPGMARTIYGDHARFEKTYF
GVDGYYMTGDGARRDSDGYYWITGRVDDVLNVSGHRIGTSEIEDAVNTHP
AVVESAVVGFPHNIKGEGIYVFLTFRQGTEVTPELLAAVKATVRKVIGPL
ATPDVMQVARVGLPKTRSGKIVRRILRKVSAGQYTELGDTSTLANPDVVE
DLIAEHQRLCS
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 chain8u2t Chain A Residue 808 [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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PDB8u2t Crystal Structure of Acetyl-coenzyme A synthetase from Leishmania infantum (CoA and AMP bound)
Resolution1.65 Å
Binding residue
(original residue number in PDB)		F209 G210 G211 R237 K240 I242 R636 P641
Binding residue
(residue number reindexed from 1)		F170 G171 G172 R198 K201 I203 R594 P599
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:8u2t, PDBe:8u2t, PDBj:8u2t
PDBsum8u2t
PubMed
UniProtA4I093

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