Structure of PDB 3fmi Chain D Binding Site BS01

Receptor Information
>3fmi Chain D (length=224) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TILVVTGTGTGVGKTVVCAALASAARQAGIDVAVCKPVQTGTARGDDDLA
EVGRLAGVTQLAGLARYPQPMAPAAAAEHAGMALPARDQIVRLIADLDRP
GRLTLVEGAGGLLVELAEPGVTLRDVAVDVAAAALVVVTADLGTLNHTKL
TLEALAAQQVSCAGLVIGSWPDPPGLVAASNRSALARIAMVRAALPAGAA
SLDAGDFAAMSAAAFDRNWVAGLV
Ligand information
Ligand IDKAP
InChIInChI=1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)/t7-/m0/s1
InChIKeyGUAHPAJOXVYFON-ZETCQYMHSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(CCCCCC(=O)O)C(N)C
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)CCCCCC(=O)O)N
OpenEye OEToolkits 1.5.0CC(C(=O)CCCCCC(=O)O)N
CACTVS 3.341C[CH](N)C(=O)CCCCCC(O)=O
CACTVS 3.341C[C@H](N)C(=O)CCCCCC(O)=O
FormulaC9 H17 N O3
Name7-KETO-8-AMINOPELARGONIC ACID
ChEMBL
DrugBankDB02274
ZINCZINC000001532843
PDB chain3fmi Chain C Residue 430 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3fmi Structural characterization of the Mycobacterium tuberculosis biotin biosynthesis enzymes 7,8-diaminopelargonic acid synthase and dethiobiotin synthetase .
Resolution2.18 Å
Binding residue
(original residue number in PDB)		L143 G144 N147
Binding residue
(residue number reindexed from 1)		L142 G143 N146
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) T11 G12 K15 T16 K37 T41 G54 E108
Catalytic site (residue number reindexed from 1) T10 G11 K14 T15 K36 T40 G53 E107
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:3fmi, PDBe:3fmi, PDBj:3fmi
PDBsum3fmi
PubMed20565114
UniProtP9WPQ5|BIOD_MYCTU Dethiobiotin synthetase BioD (Gene Name=bioD)

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