Structure of PDB 1bs1 Chain A Binding Site BS03

Receptor Information
>1bs1 Chain A (length=224) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKRYFVTGTDTEVGKTVASCALLQAAKAAGYRTAGYKPVASGSEKTPEGL
RNSDALALQRNSSLQLDYATVNPYTFAEPTSPHIISAQEGRPIESLVMSA
GLRALEQQADWVLVEGAGGWFTPLSDTFTFADWVTQEQLPVILVVGVKLG
CINHAMLTAQVIQHAGLTLAGWVANDVTPPGKRHAEYMTTLTRMIPAPLL
GEIPWLAENPENAATGKYINLALL
Ligand information
Ligand IDDAA
InChIInChI=1S/C10H20N2O4.Al.3FH/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);;3*1H/q;+3;;;/p-4/t7-,8+;;;;/m0..../s1
InChIKeyYXYIADHJEQLYPU-JWQBCWJNSA-J
SMILES
SoftwareSMILES
CACTVS 3.341C[CH](N)[CH](CCCCCC(O)=O)NC(=O)O[Al-](F)(F)F
CACTVS 3.341C[C@H](N)[C@@H](CCCCCC(O)=O)NC(=O)O[Al-](F)(F)F
OpenEye OEToolkits 1.5.0CC(C(CCCCCC(=O)O)NC(=O)O[Al-](F)(F)F)N
OpenEye OEToolkits 1.5.0C[C@@H]([C@@H](CCCCCC(=O)O)NC(=O)O[Al-](F)(F)F)N
ACDLabs 10.04F[Al-](F)(F)OC(=O)NC(C(N)C)CCCCCC(=O)O
FormulaC10 H19 Al F3 N2 O4
Name8-AMINO-7-CARBOXYAMINO-NONANOIC ACID WITH ALUMINUM FLUORIDE
ChEMBL
DrugBank
ZINC
PDB chain1bs1 Chain A Residue 850 [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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PDB1bs1 Crystal structure of two quaternary complexes of dethiobiotin synthetase, enzyme-MgADP-AlF3-diaminopelargonic acid and enzyme-MgADP-dethiobiotin-phosphate; implications for catalysis.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		T11 K15 K37 S41 D54 P79 A117 G118
Binding residue
(residue number reindexed from 1)		T11 K15 K37 S41 D54 P79 A117 G118
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) T11 E12 K15 T16 K37 S41 D54 E115
Catalytic site (residue number reindexed from 1) T11 E12 K15 T16 K37 S41 D54 E115
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:0042803 protein homodimerization 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:1bs1, PDBe:1bs1, PDBj:1bs1
PDBsum1bs1
PubMed9865950
UniProtP13000|BIOD1_ECOLI ATP-dependent dethiobiotin synthetase BioD 1 (Gene Name=bioD1)

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