Structure of PDB 8u2s Chain A Binding Site BS01

Receptor Information
>8u2s Chain A (length=653) Species: 5671 (Leishmania infantum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNVVEPTEANGKKSHVGPHLGSRMRIYEYSIEHNDAFWAEIARRDFYWKT
TWPDDQHVKSYNFDKSKGPIFVKWFEGAVTNVCYNALDRHLPAHKDRVCF
YFEGNDPSVTEAVTYGSMYTRVVELANVLKYQYGIAKGDRVGLYLPMIPF
AAVAMLACARIGAVITVIFGGFSAQALSSRLKDAQTKLLITADASARGTK
PIPLKDVADEALKECEEEGMSIACLVAENMMKRDTWYGDALARLTPEQHE
ECPVEWMDAEDVLFLLYTSGSTGKPKAIVHTTAGYMVYASTTFMYSFDYH
MDDVYFCTADIGWITGHSYVVYGPMIHCATSVLFEGVPNYPDYSRWWQLV
EKYKVSILYTAPTAIRSLMQAGDDYVKVGNRSTLRVLGSVGEPINVEAWK
WLRDVGGEGHCDVSDTWWQTETGGHMITPMPGCTPMKPGSATLPFFGVQP
VILDPMKLHEKQGPAEGLLAIRAPWPGMARTIYGDHARFEKTYFGVDGYY
MTGDGARRDSDGYYWITGRVDDVLNVSGHRIGTSEIEDAVNTHPAVVESA
VVGFPHNIKGEGIYVFLTFRQGTEVTPELLAAVKATVRKVIGPLATPDVM
QVARVGLPKTRSGKIVRRILRKVSAGQYTELDTSTLANPDVVEDLIAEHQ
RLC
Ligand information
Ligand IDWTA
InChIInChI=1S/C12H18N5O7P/c1-2-22-25(20,21)23-3-6-8(18)9(19)12(24-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3H2,1H3,(H,20,21)(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
InChIKeyMXYRBUKSSSUFQO-WOUKDFQISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.385CCO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
CACTVS 3.385CCO[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.7CCOP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
ACDLabs 12.01C1(C(C(O)C(COP(O)(=O)OCC)O1)O)n2c3c(nc2)c(N)ncn3
FormulaC12 H18 N5 O7 P
Name5'-O-[(S)-ethoxy(hydroxy)phosphoryl]adenosine
ChEMBL
DrugBank
ZINC
PDB chain8u2s Chain A Residue 812 [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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PDB8u2s Crystal Structure of Acetyl-coenzyme A synthetase from Leishmania infantum (Ethyl AMP bound, P21 form)
Resolution2.52 Å
Binding residue
(original residue number in PDB)		I362 G439 E440 P441 T464 W465 W466 Q467 T468 D552 I564 R567 N573 R578
Binding residue
(residue number reindexed from 1)		I314 G391 E392 P393 T416 W417 W418 Q419 T420 D504 I516 R519 N525 R530
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:8u2s, PDBe:8u2s, PDBj:8u2s
PDBsum8u2s
PubMed
UniProtA4I093

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