Structure of PDB 5few Chain A Binding Site BS03

Receptor Information

>5few Chain A (length=346) Species: 2336 (Thermotoga maritima)

TGREILEKLERREFTREVLKEALSINDRGFNEALFKLADEIRRKYVGDEV
HIRAIIEFSNVCRKNCLYCGLRRDNKNLKRYRMTPEEIVERARLAVQFGA
KTIVLQSGEDPYYMPDVISDIVKEIKKMGVAVTLSLGEWPREYYEKWKEA
GADRYLLRHETANPVLHRKLRPDTSFENRLNCLLTLKELGYETGAGSMVG
LPGQTIDDLVDDLLFLKEHDFDMVGIGPFIPHPDTPLANEKKGDFTLTLK
MVALTRILLPDSNIPATTAMGTIVPGGREITLRCGANVIMPNWTPSPYRQ
LYQLYPGKISVFEKDTASIPSVMKMIELLGRKPGRDWGGRKRVFET

Ligand information

• Ligand ID: 5X8
• InChI: InChI=1S/C13H18N6O5S/c14-5(13(22)23)1-25-2-6-8(20)9(21)12(24-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21H,1-2,14H2,(H,22,23)(H2,15,16,17)/t5-,6+,8+,9+,12+/m0/s1
• InChIKey: RVFHZLGRQFCOKV-MACXSXHHSA-N
• SMILES:
  OpenEye OEToolkits 2.0.4: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSC[C@@H](C(=O)O)N)O)O)N
  OpenEye OEToolkits 2.0.4: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCC(C(=O)O)N)O)O)N
  CACTVS 3.385: N[CH](CSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
  CACTVS 3.385: N[C@@H](CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
• Formula: C13 H18 N6 O5 S
• Name: S-adenosyl-L-cysteine
• ZINC: ZINC000013522407
• PDB chain: 5few Chain A Residue 410

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5few Carbon-sulfur bond-forming reaction catalysed by the radical SAM enzyme HydE.
• Resolution: 1.17 Å
• Binding residue (original residue number in PDB): Y69 R159 E161 M199 I231 T269 A270 Y306
• Binding residue (residue number reindexed from 1): Y68 R158 E160 M198 I230 T268 A269 Y305
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): C63 C67 C70 V105 T134 G195 P266
• Catalytic site (residue number reindexed from 1): C62 C66 C69 V104 T133 G194 P265
• Enzyme Commision number: 1.8.-.-

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0016491 oxidoreductase activity
• GO:0016740 transferase activity
• GO:0046872 metal ion binding
• GO:0051536 iron-sulfur cluster binding
• GO:0051537 2 iron, 2 sulfur cluster binding
• GO:0051539 4 iron, 4 sulfur cluster binding

Biological Process

• GO:0042364 water-soluble vitamin biosynthetic process
• GO:0044272 sulfur compound biosynthetic process

External links

• PDB: RCSB:5few, PDBe:5few, PDBj:5few
• PDBsum: 5few
• PubMed: 27102684
• UniProt: Q9X0Z6|HYDE_THEMA [FeFe] hydrogenase maturase subunit HydE (Gene Name=TM_1269)