Structure of PDB 8u2t Chain A Binding Site BS01

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 IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain8u2t Chain A Residue 807 [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)		G439 E440 P441 T464 W465 W466 Q467 T468 D552 R567 R578
Binding residue
(residue number reindexed from 1)		G397 E398 P399 T422 W423 W424 Q425 T426 D510 R525 R536
Annotation score5
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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