Structure of PDB 5k67 Chain A Binding Site BS01

Receptor Information

>5k67 Chain A (length=123) Species: 1895 (Streptomyces avidinii)

RDEAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYD
SAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLT
CGTTEANAWKSTLVGHDTFTKVK

Ligand information

• Ligand ID: SI4
• InChI: InChI=1S/C27H38N6O2S.Cu/c34-25(11-2-1-10-24-26-23(20-36-24)31-27(35)32-26)30-16-7-17-33(18-12-21-8-3-5-14-28-21)19-13-22-9-4-6-15-29-22;/h3-6,8-9,14-15,23-24,26H,1-2,7,10-13,16-20H2,(H,30,34)(H2,31,32,35);/t23-,24-,26-;/m0./s1
• InChIKey: NPWCVTSEWPDIKA-PEOCGFDUSA-N
• SMILES:
  CACTVS 3.385: [Cu].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCN(CCc3ccccn3)CCc4ccccn4
  OpenEye OEToolkits 2.0.5: C1C[N]2(CCC3=CC=CC=[N]3[Cu]2[N]4=C1C=CC=C4)CCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6
  OpenEye OEToolkits 2.0.5: C1C[N]2(CCC3=CC=CC=[N]3[Cu]2[N]4=C1C=CC=C4)CCCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6
  CACTVS 3.385: [Cu].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCN(CCc3ccccn3)CCc4ccccn4
• Formula: C27 H38 Cu N6 O2 S
• Name: [CuII(biot-pr-dpea)]2+
• PDB chain: 5k67 Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5k67 Modular Artificial Cupredoxins.
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): S27 Y43 S45 V47 N49 W79 S88 T90 W108 C112 T114 K121 L124
• Binding residue (residue number reindexed from 1): S16 Y32 S34 V36 N38 W68 S77 T79 W97 C101 T103 K110 L113
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0009374 biotin binding

Cellular Component

• GO:0005576 extracellular region

External links

• PDB: RCSB:5k67, PDBe:5k67, PDBj:5k67
• PDBsum: 5k67
• PubMed: 27385206
• UniProt: P22629|SAV_STRAV Streptavidin