Structure of PDB 8fi3 Chain A Binding Site BS01

Receptor Information
>8fi3 Chain A (length=307) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDHTIPLTLISILADGEFHSGEQLGEQLGMSRAAINKHIQTLRDWGVDVF
TVPGKGYSLPEPIHLLDEKKISQEIDHGRVTVLPVIDSTNQYLLDRLDEL
TSGDACVAEYQQAGRGRRGRKWFSPFGANLYLSMYWRLEQGPAAAIGLSL
VIGIVIAEVLQQLGAEQVRVKWPNDIYLQDRKLSGILVELTGKTGDAAQI
VSGAGINLVMRGWISLQEAGVVIDRNLLAARLIKELRLGLELFEQEGLAP
YLPRWEKLDNFIHRPVKLIIGDKEIYGISRGIDAQGALLLEQDGVIKAWV
GGEISLR
Ligand information
Ligand IDBTN
InChIInChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
InChIKeyYBJHBAHKTGYVGT-ZKWXMUAHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12
CACTVS 3.385OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
ACDLabs 12.01O=C1NC2C(SCC2N1)CCCCC(=O)O
OpenEye OEToolkits 1.7.6C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
OpenEye OEToolkits 1.7.6C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
FormulaC10 H16 N2 O3 S
NameBIOTIN
ChEMBLCHEMBL857
DrugBankDB00121
ZINCZINC000035024346
PDB chain8fi3 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8fi3 Bifunctional ligase/repressor BirA from Klebsiella pneumoniae complexed with biotin (Domain Swapped Dimer)
Resolution2.9 Å
Binding residue
(original residue number in PDB)		S89 T90 Q112 G115 R116 G117 R118 W123 K183 G186 I187 L188 G204 A205 G206
Binding residue
(residue number reindexed from 1)		S88 T89 Q111 G114 R115 G116 R117 W122 K182 G185 I186 L187 G203 A204 G205
Annotation score5
Enzymatic activity
Enzyme Commision number 6.3.4.15: biotin--[biotin carboxyl-carrier protein] ligase.
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004077 biotin--[biotin carboxyl-carrier protein] ligase activity
GO:0005524 ATP binding
GO:0016874 ligase activity
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0036211 protein modification process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8fi3, PDBe:8fi3, PDBj:8fi3
PDBsum8fi3
PubMed
UniProtA0A0W7ZMT5

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