Structure of PDB 3fpa Chain D Binding Site BS01

Receptor Information
>3fpa Chain D (length=225) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTILVVTGTGTGVGKTVVCAALASAARQAGIDVAVCKPVQTGTARGDDDL
AEVGRLAGVTQLAGLARYPQPMAPAAAAEHAGMALPARDQIVRLIADLDR
PGRLTLVEGAGGLLVELAEPGVTLRDVAVDVAAAALVVVTADLGTLNHTK
LTLEALAAQQVSCAGLVIGSWPDPPGLVAASNRSALARIAMVRAALPAGA
ASLDAGDFAAMSAAAFDRNWVAGLV
Ligand information
Ligand IDDTB
InChIInChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1
InChIKeyAUTOLBMXDDTRRT-JGVFFNPUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1C(NC(=O)N1)CCCCCC(=O)O
OpenEye OEToolkits 1.7.6C[C@H]1[C@H](NC(=O)N1)CCCCCC(=O)O
CACTVS 3.385C[C@@H]1NC(=O)N[C@@H]1CCCCCC(O)=O
ACDLabs 12.01C1(=O)NC(C(N1)C)CCCCCC(=O)O
CACTVS 3.385C[CH]1NC(=O)N[CH]1CCCCCC(O)=O
FormulaC10 H18 N2 O3
Name6-(5-METHYL-2-OXO-IMIDAZOLIDIN-4-YL)-HEXANOIC ACID;
D-DESTHIOBIOTIN
ChEMBLCHEMBL1232381
DrugBankDB03775
ZINCZINC000094437777
PDB chain3fpa Chain C Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3fpa Structural characterization of the Mycobacterium tuberculosis biotin biosynthesis enzymes 7,8-diaminopelargonic acid synthase and dethiobiotin synthetase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		T11 T41 R45 A73
Binding residue
(residue number reindexed from 1)		T11 T41 R45 A73
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) T11 G12 K15 T16 K37 T41 G54 E108
Catalytic site (residue number reindexed from 1) T11 G12 K15 T16 K37 T41 G54 E108
Enzyme Commision number 6.3.3.3: dethiobiotin synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004141 dethiobiotin synthase activity
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0009102 biotin biosynthetic process
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:3fpa, PDBe:3fpa, PDBj:3fpa
PDBsum3fpa
PubMed20565114
UniProtP9WPQ5|BIOD_MYCTU Dethiobiotin synthetase BioD (Gene Name=bioD)

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