Structure of PDB 2fad Chain B Binding Site BS01

Receptor Information
>2fad Chain B (length=77) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STIEERVKKIIGEQLGVKQEEVTNNASFVEDLGADSLDTVELVMALEEEF
DTEIPDEEAEKITTVQAAIDYINGHQA
Ligand information
Ligand IDPM5
InChIInChI=1S/C18H35N2O7PS/c1-4-5-6-7-8-15(22)29-12-11-19-14(21)9-10-20-17(24)16(23)18(2,3)13-27-28(25)26/h16,23,28H,4-13H2,1-3H3,(H,19,21)(H,20,24)(H,25,26)/t16-/m0/s1
InChIKeyIPSBILXXAVXCDA-INIZCTEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5CCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)O)O
OpenEye OEToolkits 1.7.5CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@H](=O)O)O
ACDLabs 10.04O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)O)CCCCCC
CACTVS 3.385CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[PH](O)=O
CACTVS 3.385CCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[PH](O)=O
FormulaC18 H35 N2 O7 P S
NameS-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3,3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) HEPTANETHIOATE
ChEMBL
DrugBankDB08405
ZINCZINC000053683133
PDB chain2fad Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2fad Structural Studies of Fatty Acyl-(Acyl Carrier Protein) Thioesters Reveal a Hydrophobic Binding Cavity that Can Expand to Fit Longer Substrates.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		S36 L46 E60 I62
Binding residue
(residue number reindexed from 1)		S36 L46 E60 I62
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:2fad, PDBe:2fad, PDBj:2fad
PDBsum2fad
PubMed17059829
UniProtP0A6A8|ACP_ECOLI Acyl carrier protein (Gene Name=acpP)

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