Structure of PDB 4etw Chain A Binding Site BS01

Receptor Information
>4etw Chain A (length=255) Species: 623 (Shigella flexneri) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NIWWQTKGQGNVHLVLLHGWGLNAEVWRCIDEELSSHFTLHLVDLPGFGR
SRGFGALSLADMAEAVLQQAPDKAIWLGWALGGLVASQIALTHPERVQAL
VTVASSPCFSARDEWPGIKPDVLAGFQQQLSDDFQRTVERFLALQTMGTE
TARQDARALKKTVLALPMPEVDVLNGGLEILKTVDLRQPLQNVSMPFLRL
YGYLDGLVPRKVVPMLDKLWPHSESYIFAKAAHAPFISHPAEFCHLLVAL
KQRVL
Ligand information
Ligand IDZMK
InChIInChI=1S/C19H35N2O10PS/c1-19(2,13-31-32(27,28)29)17(25)18(26)21-10-9-14(22)20-11-12-33-16(24)8-6-4-5-7-15(23)30-3/h17,25H,4-13H2,1-3H3,(H,20,22)(H,21,26)(H2,27,28,29)/t17-/m1/s1
InChIKeyHCFLUHFHCAMJNF-QGZVFWFLSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CCCCCC(=O)OC
OpenEye OEToolkits 1.7.6CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCCCCC(=O)OC)O
OpenEye OEToolkits 1.7.6CC(C)(COP(=O)(O)O)[C@@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCC(=O)OC)O
CACTVS 3.370COC(=O)CCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
CACTVS 3.370COC(=O)CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O
FormulaC19 H35 N2 O10 P S
Namemethyl 7-{[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-7-oxoheptanoate
ChEMBL
DrugBank
ZINCZINC000098209668
PDB chain4etw Chain B Residue 600 [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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PDB4etw Structure of the enzyme-acyl carrier protein (ACP) substrate gatekeeper complex required for biotin synthesis.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		G21 W22 A82 L83 V124 F128 F143 L183 H235
Binding residue
(residue number reindexed from 1)		G19 W20 A80 L81 V122 F126 F141 L181 H233
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.1.85: pimeloyl-[acyl-carrier protein] methyl ester esterase.
Gene Ontology
Molecular Function
GO:0052689 carboxylic ester hydrolase activity
GO:0090499 pimelyl-[acyl-carrier protein] methyl ester esterase activity
Biological Process
GO:0009102 biotin biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4etw, PDBe:4etw, PDBj:4etw
PDBsum4etw
PubMed23045647
UniProtQ83PW0|BIOH_SHIFL Pimeloyl-[acyl-carrier protein] methyl ester esterase (Gene Name=bioH)

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