Structure of PDB 3fmf Chain A Binding Site BS02

Receptor Information
>3fmf Chain A (length=230) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FQSHMTILVVTGTGTGVGKTVVCAALASAARQAGIDVAVCKPVQTGTARG
DDDLAEVGRLAGVTQLAGLARYPQPMAPAAAAEHAGMALPARDQIVRLIA
DLDRPGRLTLVEGAGGLLVELAEPGVTLRDVAVDVAAAALVVVTADLGTL
NHTKLTLEALAAQQVSCAGLVIGSWPDPPGLVAASNRSALARIAMVRAAL
PAGAASLDAGDFAAMSAAAFDRNWVAGLVG
Ligand information
Ligand IDDSD
InChIInChI=1S/C10H20N2O4/c1-7(11)8(12-10(15)16)5-3-2-4-6-9(13)14/h7-8,12H,2-6,11H2,1H3,(H,13,14)(H,15,16)/t7-,8+/m0/s1
InChIKeyOQNJZSIPDMTUAJ-JGVFFNPUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[CH](N)[CH](CCCCCC(O)=O)NC(O)=O
ACDLabs 10.04O=C(O)CCCCCC(NC(=O)O)C(N)C
OpenEye OEToolkits 1.5.0CC(C(CCCCCC(=O)O)NC(=O)O)N
CACTVS 3.341C[C@H](N)[C@@H](CCCCCC(O)=O)NC(O)=O
OpenEye OEToolkits 1.5.0C[C@@H]([C@@H](CCCCCC(=O)O)NC(=O)O)N
FormulaC10 H20 N2 O4
Name7-(CARBOXYAMINO)-8-AMINO-NONANOIC ACID
ChEMBL
DrugBankDB03624
ZINCZINC000002046976
PDB chain3fmf Chain B Residue 250 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3fmf Structural characterization of the Mycobacterium tuberculosis biotin biosynthesis enzymes 7,8-diaminopelargonic acid synthase and dethiobiotin synthetase .
Resolution2.05 Å
Binding residue
(original residue number in PDB)		T11 K37 Q40 T41 P71 A73 A110 V115
Binding residue
(residue number reindexed from 1)		T15 K41 Q44 T45 P75 A77 A114 V119
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) T11 G12 K15 T16 K37 T41 G54 E108
Catalytic site (residue number reindexed from 1) T15 G16 K19 T20 K41 T45 G58 E112
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:3fmf, PDBe:3fmf, PDBj:3fmf
PDBsum3fmf
PubMed20565114
UniProtP9WPQ5|BIOD_MYCTU Dethiobiotin synthetase BioD (Gene Name=bioD)

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