Structure of PDB 6cve Chain B Binding Site BS01

Receptor Information
>6cve 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 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 chain6cve Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6cve Mycobacterium tuberculosis Dethiobiotin Synthetase Facilitates Nucleoside Triphosphate Promiscuity through Alternate Binding Modes
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G144 L146 N147
Binding residue
(residue number reindexed from 1)		G145 L147 N148
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) 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:6cve, PDBe:6cve, PDBj:6cve
PDBsum6cve
PubMed
UniProtP9WPQ5|BIOD_MYCTU Dethiobiotin synthetase BioD (Gene Name=bioD)

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