Structure of PDB 5f38 Chain D Binding Site BS01

Receptor Information
>5f38 Chain D (length=394) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASMKNCVIVSAVRTAIGSFNGSLASTSAIDLGATVIKAAIERAKIDSQHV
DEVIMGNVLQAGLGQNPARQALLKSGLAETVCGFTVNKVCGSGLKSVALA
AQAIQAGQAQSIVAGGMENMSLAPYLLDAKARSGYRLGDGQVYDVILRDG
LMCATHGYHMGITAENVAKEYGITREMQDELALHSQRKAAAAIESGAFTA
EIVPVNVVTRKKTFVFSQDEFPKANSTAEALGALRPAFDKAGTVTAGNAS
GINDGAAALVIMEESAALAAGLTPLARIKSYASGGVPPALMGMGPVPATQ
KALQLAGLQLADIDLIEANEAFAAQFLAVGKNLGFDSEKVNVNGGAIALG
HPIGASGARILVTLLHAMQARDKTLGLATLCIGGGQGIAMVIER
Ligand information
Ligand ID5UG
InChIInChI=1S/C11H24N2O10P2S/c1-11(2,7-22-25(20,21)23-24(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-26/h9,15,26H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H,20,21)(H2,17,18,19)/t9-/m1/s1
InChIKeyUQURMDBHCKDEJS-SECBINFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC(C)(COP(=O)(O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.385CC(C)(CO[P](O)(=O)O[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS
CACTVS 3.385CC(C)(CO[P](O)(=O)O[P](O)(O)=O)[C@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 2.0.4CC(C)(COP(=O)(O)OP(=O)(O)O)[C@@H](C(=O)NCCC(=O)NCCS)O
FormulaC11 H24 N2 O10 P2 S
Name[(3~{S})-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphono hydrogen phosphate
ChEMBL
DrugBank
ZINCZINC000038232994
PDB chain5f38 Chain D Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5f38 Crystal structure of a thiolase from Escherichia coli at 1.8 angstrom resolution.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		C88 L149 A244 S248 I250 A319 F320 H349
Binding residue
(residue number reindexed from 1)		C90 L151 A246 S250 I252 A321 F322 H351
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C88 A346 A376 L378
Catalytic site (residue number reindexed from 1) C90 A348 A378 L380
Enzyme Commision number 2.3.1.9: acetyl-CoA C-acetyltransferase.
Gene Ontology
Molecular Function
GO:0003985 acetyl-CoA C-acetyltransferase activity
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
GO:0042802 identical protein binding
Biological Process
GO:0006631 fatty acid metabolic process
GO:0043442 acetoacetic acid catabolic process
GO:0044281 small molecule metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0032991 protein-containing complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5f38, PDBe:5f38, PDBj:5f38
PDBsum5f38
PubMed27380370
UniProtP76461|ATOB_ECOLI Acetyl-CoA acetyltransferase (Gene Name=atoB)

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