Structure of PDB 6nvf Chain C Binding Site BS01

Receptor Information
>6nvf Chain C (length=229) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHGGTILVVTGTGTGVGKTVVCAALASAARQAGIDVAVCKPVQTGTARGD
DDLAEVGRLAGVTQLAGLARYPQPMAPAAAAEHAGMALPARDQIVRLIAD
LDRPGRLTLVEGAGGLLVELAEPGVTLRDVAVDVAAAALVVVTADLGTLN
HTKLTLEALAAQQVSCAGLVIGSWPDPPGLVAASNRSALARIAMVRAALP
AGAASLDAGDFAAMSAAAFDRNWVAGLVG
Ligand information
Ligand IDL5A
InChIInChI=1S/C16H20O4/c17-15(18)9-12-6-4-11(5-7-12)8-13-2-1-3-14(13)10-16(19)20/h4-7,13-14H,1-3,8-10H2,(H,17,18)(H,19,20)/t13-,14-/m0/s1
InChIKeyQKXFMUHRVZWRPO-KBPBESRZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)C[C@@H]1CCC[C@H]1Cc2ccc(CC(O)=O)cc2
OpenEye OEToolkits 2.0.7c1cc(ccc1C[C@@H]2CCC[C@H]2CC(=O)O)CC(=O)O
ACDLabs 12.01C1(C(CC(O)=O)CCC1)Cc2ccc(cc2)CC(O)=O
CACTVS 3.385OC(=O)C[CH]1CCC[CH]1Cc2ccc(CC(O)=O)cc2
OpenEye OEToolkits 2.0.7c1cc(ccc1CC2CCCC2CC(=O)O)CC(=O)O
FormulaC16 H20 O4
Name(4-{[(1S,2S)-2-(carboxymethyl)cyclopentyl]methyl}phenyl)acetic acid
ChEMBL
DrugBank
ZINC
PDB chain6nvf Chain C Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6nvf Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with fragment analogue 8
Resolution1.989 Å
Binding residue
(original residue number in PDB)		T11 K15 P71 A73 P74 A110 G111 V115
Binding residue
(residue number reindexed from 1)		T14 K18 P74 A76 P77 A113 G114 V118
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) T14 G15 K18 T19 K40 T44 G57 E111
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:6nvf, PDBe:6nvf, PDBj:6nvf
PDBsum6nvf
PubMed
UniProtP9WPQ5|BIOD_MYCTU Dethiobiotin synthetase BioD (Gene Name=bioD)

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