Structure of PDB 8u2u Chain A Binding Site BS01

Receptor Information
>8u2u 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
KPIPLKDVADEALKECEEEGMSIACLVAENMQSCKMKEGRDTWYGDALAR
LTPEQHEECPVEWMDAEDVLFLLYTSGSTGKPKAIVHTTAGYMVYASTTF
MYSFDYHMDDVYFCTADIGWITGHSYVVYGPMIHCATSVLFEGVPNYPDY
SRWWQLVEKYKVSILYTAPTAIRSLMQAGDDYVKVGNRSTLRVLGSVGEP
INVEAWKWLRDVGGEGHCDVSDTWWQTETGGHMITPMPGCTPMKPGSATL
PFFGVQPVILDPMKLHEKQGPAEGLLAIRAPWPGMARTIYGDHARFEKTY
FGVDGYYMTGDGARRDSDGYYWITGRVDDVLNVSGHRIGTSEIEDAVNTH
PAVVESAVVGFPHNIKGEGIYVFLTFRQGTEVTPELLAAVKATVRKVIGP
LATPDVMQVARVGLPKTRSGKIVRRILRKVSAGQYTELGDTSTLANPDVV
EDLIAEHQRLC
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 chain8u2u Chain A Residue 805 [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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PDB8u2u Crystal Structure of Acetyl-coenzyme A synthetase from Leishmania infantum (CoA, AMP and potassium bound)
Resolution1.97 Å
Binding residue
(original residue number in PDB)		G439 E440 P441 T464 W465 Q467 T468 D552 I564 R567 N573 R578
Binding residue
(residue number reindexed from 1)		G398 E399 P400 T423 W424 Q426 T427 D511 I523 R526 N532 R537
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:8u2u, PDBe:8u2u, PDBj:8u2u
PDBsum8u2u
PubMed
UniProtA4I093

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