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BioLiP

Structure of PDB 1l0i Chain A Binding Site BS02

Receptor Information
>1l0i Chain A (length=77) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STIEERVKKIIGEQLGVKQEEVTNNASFVEDLGADSLDTVELVMALEEEF
DTEIPDEEAEKMTTVQAAIDYINGHQA
Ligand information
Ligand IDPSR
InChIInChI=1S/C15H29N2O8PS/c1-4-5-12(19)27-9-8-16-11(18)6-7-17-14(21)13(20)15(2,3)10-25-26(22,23)24/h13,20H,4-10H2,1-3H3,(H,16,18)(H,17,21)(H2,22,23,24)/t13-/m1/s1
InChIKeyPZIQDUSGQUZEBS-CYBMUJFWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
CACTVS 3.341CCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
CACTVS 3.341CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O
ACDLabs 10.04O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CCC
OpenEye OEToolkits 1.5.0CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O
FormulaC15 H29 N2 O8 P S
NameTHIOBUTYRIC ACID S-{2-[3-(2-HYDROXY-3,3-DIMETHYL-4-PHOSPHONOOXY-BUTYRYLAMINO)-PROPIONYLAMINO]-ETHYL} ESTER
ChEMBL
DrugBank
ZINCZINC000031976806
PDB chain1l0i Chain A Residue 78 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1l0i X-ray Crystallographic Studies on Butyryl-ACP Reveal Flexibility of the Structure around a Putative Acyl Chain Binding Site
Resolution1.2 Å
Binding residue
(original residue number in PDB)		S36 T39 E60 M62 T63
Binding residue
(residue number reindexed from 1)		S36 T39 E60 M62 T63
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D35
Catalytic site (residue number reindexed from 1) D35
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000035 acyl binding
GO:0000036 acyl carrier activity
GO:0005515 protein binding
GO:0008289 lipid binding
GO:0031177 phosphopantetheine binding
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0008610 lipid biosynthetic process
GO:0009245 lipid A biosynthetic process
GO:0009410 response to xenobiotic stimulus
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1l0i, PDBe:1l0i, PDBj:1l0i
PDBsum1l0i
PubMed12057197
UniProtP0A6A8|ACP_ECOLI Acyl carrier protein (Gene Name=acpP)

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