Structure of PDB 1i29 Chain A Binding Site BS01

Receptor Information
>1i29 Chain A (length=405) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IFSVDKVRADFPVLSREVNGLPLAYLDSAASAQKPSQVIDAEAEFYRHGY
AAVHRGIHTLSAQATEKMENVRKRASLFINARSAEELVFVRGTTEGINLV
ANSWGNSNVRAGDNIIISQMEHHANIVPWQMLCARVGAELRVIPLNPDGT
LQLETLPTLFDEKTRLLAITHVSNVLGTENPLAEMITLAHQHGAKVLVDG
AQAVMHHPVDVQALDCDFYVFSGHKLYGPTGIGILYVKEALLQEMPPWEG
GGSMIATVSLSEGTTWTKAPWRFEAGTPNTGGIIGLGAALEYVSALGLNN
IAEYEQNLMHYALSQLESVPDLTLYGPQNRLGVIAFNLGKHHAYDVGSFL
DNYGIAVRTGHHCAMPLMAYYNVPAMCRASLAMYNTHEEVDRLVTGLQRI
HRLLG
Ligand information
Ligand IDLPG
InChIInChI=1S/C4H5NO2/c1-2-3(5)4(6)7/h1,3H,5H2,(H,6,7)/t3-/m0/s1
InChIKeyDSUAJFIEKRKPEE-VKHMYHEASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C#CC(C(=O)O)N
CACTVS 3.385N[CH](C#C)C(O)=O
CACTVS 3.385N[C@@H](C#C)C(O)=O
OpenEye OEToolkits 2.0.7C#C[C@@H](C(=O)O)N
ACDLabs 12.01C#CC(N)C(=O)O
FormulaC4 H5 N O2
Name(2S)-2-aminobut-3-ynoic acid;
2-AMINO-BUT-3-YNOIC ACID;
2-amino-3-butynoic acid
ChEMBL
DrugBankDB04217
ZINC
PDB chain1i29 Chain A Residue 460 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1i29 Structure of external aldimine of Escherichia coli CsdB, an IscS/NifS homolog: implications for its specificity toward selenocysteine.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		A31 H123
Binding residue
(residue number reindexed from 1)		A30 H122
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H123 D200 A202 Q203 K226 R359 C364
Catalytic site (residue number reindexed from 1) H122 D199 A201 Q202 K225 R358 C363
Enzyme Commision number 2.8.1.7: cysteine desulfurase.
3.13.1.-
4.4.1.16: selenocysteine lyase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0005515 protein binding
GO:0008826 cysteine sulfinate desulfinase activity
GO:0009000 selenocysteine lyase activity
GO:0016740 transferase activity
GO:0016787 hydrolase activity
GO:0016829 lyase activity
GO:0030170 pyridoxal phosphate binding
GO:0031071 cysteine desulfurase activity
GO:0042803 protein homodimerization activity
Biological Process
GO:0001887 selenium compound metabolic process
GO:0006534 cysteine metabolic process
GO:0006790 sulfur compound metabolic process
GO:0016226 iron-sulfur cluster assembly
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:1i29, PDBe:1i29, PDBj:1i29
PDBsum1i29
PubMed11983074
UniProtP77444|SUFS_ECOLI Cysteine desulfurase (Gene Name=sufS)

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