Structure of PDB 1hxd Chain A Binding Site BS01

Receptor Information
>1hxd Chain A (length=305) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NTVPLKLIALLANGEFHSGEQLGETLGMSRAAINKHIQTLRDWGVDVFTV
PGKGYSLPEPIQLLNAKQILGQLDGGSVAVLPVIDSTNQYLLDRIGELKS
GDACIAEYQQAGRGRRGRKWFSPFGANLYLSMFWRLEQGPAAAIGLSLVI
GIVMAEVLRKLGADKVRVKWPNDLYLQDRKLAGILVELTGKTGDAAQIVI
GAGINMAMQGWITLQEAGINLDRNTLAAMLIRELRAALELFEQEGLAPYL
SRWEKLDNFINRPVKLIIGDKEIFGISRGIDKQGALLLEQDGIIKPWMGG
EISLR
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 chain1hxd 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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PDB1hxd Corepressor-induced organization and assembly of the biotin repressor: a model for allosteric activation of a transcriptional regulator.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		S89 T90 N91 Q112 R116 G117 R118 W123 Y132 L133 K183 G186 I187 L188 G204 A205 G206
Binding residue
(residue number reindexed from 1)		S86 T87 N88 Q109 R113 G114 R115 W120 Y129 L130 K180 G183 I184 L185 G201 A202 G203
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R118 K183 R317
Catalytic site (residue number reindexed from 1) R115 K180 R305
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:1hxd, PDBe:1hxd, PDBj:1hxd
PDBsum1hxd
PubMed11353844
UniProtP06709|BIRA_ECOLI Bifunctional ligase/repressor BirA (Gene Name=birA)

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