Structure of PDB 4r5f Chain A Binding Site BS02

Receptor Information
>4r5f Chain A (length=369) Species: 224325 (Archaeoglobus fulgidus DSM 4304) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AYFDYTSAKPVDERILEAMLPYMTESFGNPSSVHSYGFKAREAVQEAREK
VAKLVNGGGGTVVFTSGATEANNLAIIGYAMRNARKGKHILVSAVEHMSV
INPAKFLQKQGFEVEYIPVGKYGEVDVSFIDQKLRDDTILVSVQHANNEI
GTIQPVEEISEVLAGKAALHIDATASVGQIEVDVEKIGADMLTISSNKIY
GPKGVGALWIRKEAKLQPVILGGGQENGLRSGSENVPSIVGFGKAAEITA
MEWREEAERLRRLRDRIIDNVLKIEESYLNGHPEKRLPNNVNVRFSYIEG
ESIVLSLDMAGIQASTGQPSHVLMACGLKHEEAHGTLLLTLGRYNTDEDV
DRLLEVLPGVIERLRSMSP
Ligand information
Ligand IDPMP
InChIInChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)
InChIKeyZMJGSOSNSPKHNH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OCc1cnc(c(O)c1CN)C
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CN)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CN)c1O
FormulaC8 H13 N2 O5 P
Name4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE;
PYRIDOXAMINE-5'-PHOSPHATE
ChEMBLCHEMBL1235353
DrugBankDB02142
ZINCZINC000001532708
PDB chain4r5f Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4r5f IscS from Archaeoglobus fulgidus has no desulfurase activity but may provide a cysteine ligand for [Fe2S2] cluster assembly.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		A69 T70 H98 N149 D173 T175 K199
Binding residue
(residue number reindexed from 1)		A68 T69 H97 N148 D172 T174 K198
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H98 D173 A176 K199
Catalytic site (residue number reindexed from 1) H97 D172 A175 K198
Enzyme Commision number 2.8.1.7: cysteine desulfurase.
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0030170 pyridoxal phosphate binding
GO:0031071 cysteine desulfurase activity
GO:0046872 metal ion binding
GO:0051537 2 iron, 2 sulfur cluster binding
Biological Process
GO:0016226 iron-sulfur cluster assembly
GO:0044571 [2Fe-2S] cluster assembly
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4r5f, PDBe:4r5f, PDBj:4r5f
PDBsum4r5f
PubMed25447670
UniProtO29689|ISCS2_ARCFU Cysteine desulfurase IscS 2 (Gene Name=iscS2)

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