Structure of PDB 6nu6 Chain C Binding Site BS02

Receptor Information
>6nu6 Chain C (length=228) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HGGTILVVTGTGTGVGKTVVCAALASAARQAGIDVAVCKPVQTGTARGDD
DLAEVGRLAGVTQLAGLARYPQPMAPAAAAEHAGMALPARDQIVRLIADL
DRPGRLTLVEGAGGLLVELAEPGVTLRDVAVDVAAAALVVVTADLGTLNH
TKLTLEALAAQQVSCAGLVIGSWPDPPGLVAASNRSALARIAMVRAALPA
GAASLDAGDFAAMSAAAFDRNWVAGLVG
Ligand information
Ligand IDL1Y
InChIInChI=1S/C15H16O5/c16-13(17)8-11-2-1-3-12(11)14(18)9-4-6-10(7-5-9)15(19)20/h4-7,11-12H,1-3,8H2,(H,16,17)(H,19,20)/t11-,12+/m1/s1
InChIKeyAIBKYDBZFDNIIN-NEPJUHHUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)C[CH]1CCC[CH]1C(=O)c2ccc(cc2)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)[C@H]2CCC[C@@H]2CC(=O)O)C(=O)O
CACTVS 3.385OC(=O)C[C@H]1CCC[C@@H]1C(=O)c2ccc(cc2)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)C2CCCC2CC(=O)O)C(=O)O
ACDLabs 12.01C1(C(CCC1)CC(=O)O)C(c2ccc(cc2)C(O)=O)=O
FormulaC15 H16 O5
Name4-[(1S,2R)-2-(carboxymethyl)cyclopentane-1-carbonyl]benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain6nu6 Chain C Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6nu6 Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with fragment analogue 5
Resolution2.437 Å
Binding residue
(original residue number in PDB)		T11 K15 T41 R45 P71 M72 A73 A110 G111 V115
Binding residue
(residue number reindexed from 1)		T13 K17 T43 R47 P73 M74 A75 A112 G113 V117
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T11 G12 K15 T16 K37 T41 G54 E108
Catalytic site (residue number reindexed from 1) T13 G14 K17 T18 K39 T43 G56 E110
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:6nu6, PDBe:6nu6, PDBj:6nu6
PDBsum6nu6
PubMed
UniProtP9WPQ5|BIOD_MYCTU Dethiobiotin synthetase BioD (Gene Name=bioD)

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