Structure of PDB 6nvf Chain B Binding Site BS03

Receptor Information
>6nvf Chain B (length=226) 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
AASLDAGDFAAMSAAAFDRNWVAGLV
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 B Residue 302 [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 R45 A73 P74 G111 V115
Binding residue
(residue number reindexed from 1)		T12 K16 R46 A74 P75 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:6nvf, PDBe:6nvf, PDBj:6nvf
PDBsum6nvf
PubMed
UniProtP9WPQ5|BIOD_MYCTU Dethiobiotin synthetase BioD (Gene Name=bioD)

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