Structure of PDB 6nnz Chain C Binding Site BS02

Receptor Information
>6nnz Chain C (length=227) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GGTILVVTGTGTGVGKTVVCAALASAARQAGIDVAVCKPVQTGTARGDDD
LAEVGRLAGVTQLAGLARYPQPMAPAAAAEHAGMALPARDQIVRLIADLD
RPGRLTLVEGAGGLLVELAEPGVTLRDVAVDVAAAALVVVTADLGTLNHT
KLTLEALAAQQVSCAGLVIGSWPDPPGLVAASNRSALARIAMVRAALPAG
AASLDAGDFAAMSAAAFDRNWVAGLVG
Ligand information
Ligand IDKUG
InChIInChI=1S/C14H16O3/c15-13(16)9-11-7-4-8-12(11)14(17)10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,16)/t11-,12+/m1/s1
InChIKeyNMNCOSWJMSHIOO-NEPJUHHUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(=O)C2CCCC2CC(=O)O
CACTVS 3.385OC(=O)C[C@H]1CCC[C@@H]1C(=O)c2ccccc2
CACTVS 3.385OC(=O)C[CH]1CCC[CH]1C(=O)c2ccccc2
ACDLabs 12.01C2CCC(C(c1ccccc1)=O)C2CC(O)=O
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(=O)[C@H]2CCC[C@@H]2CC(=O)O
FormulaC14 H16 O3
Name[(1R,2S)-2-(benzenecarbonyl)cyclopentyl]acetic acid
ChEMBL
DrugBank
ZINC
PDB chain6nnz 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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PDB6nnz Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with fragment analogue 4
Resolution2.3 Å
Binding residue
(original residue number in PDB)		T11 K15 T41 P71 A73 P74 A110 G111 V115
Binding residue
(residue number reindexed from 1)		T12 K16 T42 P72 A74 P75 A111 G112 V116
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) T12 G13 K16 T17 K38 T42 G55 E109
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:6nnz, PDBe:6nnz, PDBj:6nnz
PDBsum6nnz
PubMed
UniProtP9WPQ5|BIOD_MYCTU Dethiobiotin synthetase BioD (Gene Name=bioD)

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