Structure of PDB 1bib Chain A Binding Site BS01

Receptor Information
>1bib Chain A (length=294) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDNTVPLKLIALLANGEFHSGEQLGETLGMSRAAINKHIQTLRDWGVDVF
TVPGKGYSLPEPIQLLNAKQILGQLDGGSVAVLPVIDSTNQYLLDRIGEL
KSGDACIAEYQQAGRGRSPFGANLYLSMFWRLEQPAAAIGLSLVIGIVMA
EVLRKLGADKVRVKWPNDLYLQDRKLAGILVELTGAAQIVIGAGINMAMW
ITLQEAGINLDRNTLAAMLIRELRAALELFEQEGLAPYLSRWEKLDNFIN
RPVKLIIGDKEIFGISRGIDKQGALLLEQDGIIKPWMGGEISLR
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 chain1bib Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1bib Escherichia coli biotin holoenzyme synthetase/bio repressor crystal structure delineates the biotin- and DNA-binding domains.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		S89 T90 N91 Q112 G115 R116 G186 G204 A205
Binding residue
(residue number reindexed from 1)		S88 T89 N90 Q111 G114 R115 G178 G192 A193
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R118 K183 R317
Catalytic site (residue number reindexed from 1) R117 K175 R294
Enzyme Commision number 6.3.4.15: biotin--[biotin carboxyl-carrier protein] ligase.
Gene Ontology
Molecular Function
GO:0000976 transcription cis-regulatory region binding
GO:0003676 nucleic acid binding
GO:0003677 DNA binding
GO:0004077 biotin--[biotin carboxyl-carrier protein] ligase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0009374 biotin binding
GO:0016874 ligase activity
GO:0042803 protein homodimerization activity
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0006768 biotin metabolic process
GO:0009102 biotin biosynthetic process
GO:0036211 protein modification process
Cellular Component
GO:0005737 cytoplasm
GO:0017053 transcription repressor complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1bib, PDBe:1bib, PDBj:1bib
PDBsum1bib
PubMed1409631
UniProtP06709|BIRA_ECOLI Bifunctional ligase/repressor BirA (Gene Name=birA)

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