Structure of PDB 6nkb Chain C Binding Site BS01

Receptor Information
>6nkb 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]
HGGTILVVTGTGTGVGKTVVCAALASAARQAGIDVAVCKPVQTGTARGDD
DLAEVGRLAGVTQLAGLARYPQPMAPAAAAEHAGMALPARDQIVRLIADL
DRPGRLTLVEGAGGLLVELAEPGVTLRDVAVDVAAAALVVVTADLGTLNH
TKLTLEALAAQQVSCAGLVIGSWPDPPGLVAASNRSALARIAMVRAALPA
GAASLDAGDFAAMSAAAFDRNWVAGLV
Ligand information
Ligand IDYYY
InChIInChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
InChIKeyFTDHDKPUHBLBTL-SHYZEUOFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O)O
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO[P@@](=O)(O)OP(=O)(O)O)O
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(O)=O)O2
CACTVS 3.341NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P@](O)(=O)O[P](O)(O)=O)O2
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)CC2O
FormulaC9 H15 N3 O10 P2
NameDEOXYCYTIDINE DIPHOSPHATE
ChEMBL
DrugBank
ZINCZINC000008216241
PDB chain6nkb Chain C Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6nkb Crystal structure of Dethiobiotin Synthetase from Mycobacterium tuberculosis in complex with 2'-deoxycytidine diphosphate
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G12 G14 K15 T16 V17 G169 S170 L196 P197 G199 A200 A201
Binding residue
(residue number reindexed from 1)		G14 G16 K17 T18 V19 G171 S172 L198 P199 G201 A202 A203
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

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6nkb, PDBe:6nkb, PDBj:6nkb
PDBsum6nkb
PubMed
UniProtP9WPQ5|BIOD_MYCTU Dethiobiotin synthetase BioD (Gene Name=bioD)

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