Structure of PDB 8crn Chain A Binding Site BS01

Receptor Information

>8crn Chain A (length=122) Species: 1895 (Streptomyces avidinii)

DQAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDS
APATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTY
GTTEANAWKSTLVGHDTFTKVK

Ligand information

• Ligand ID: VJL
• InChI: InChI=1S/C29H41N7O6S.Co/c1-27(2)22(38)35-28(3,4)24(40)31-16-11-10-15(13-17(16)32-25(41)29(5,6)36-23(27)39)21(37)30-12-8-7-9-19-20-18(14-43-19)33-26(42)34-20;/h10-11,13,18-20H,7-9,12,14H2,1-6H3,(H7,30,31,32,33,34,35,36,37,38,39,40,41,42);/q;+4/p-4/t18-,19-,20-;/m0./s1
• InChIKey: TULPYLAKDFRJPS-HBSNOMOYSA-J
• SMILES:
  OpenEye OEToolkits 2.0.7: CC1(C(=O)N2C(C(=O)N3[Co]24N(c5c3ccc(c5)C(=O)NCCCCC6C7C(CS6)NC(=O)N7)C(=O)C(N4C1=O)(C)C)(C)C)C
  CACTVS 3.385: CC1(C)N2C(=O)C(C)(C)C(=O)N3C(C)(C)C(=O)N4c5cc(ccc5N(C1=O)[Co]234)C(=O)NCCCC[CH]6SC[CH]7NC(=O)N[CH]67
  OpenEye OEToolkits 2.0.7: CC1(C(=O)N2C(C(=O)N3[Co]24N(c5c3ccc(c5)C(=O)NCCCC[C@H]6[C@@H]7[C@H](CS6)NC(=O)N7)C(=O)C(N4C1=O)(C)C)(C)C)C
  CACTVS 3.385: CC1(C)N2C(=O)C(C)(C)C(=O)N3C(C)(C)C(=O)N4c5cc(ccc5N(C1=O)[Co@]234)C(=O)NCCCC[C@@H]6SC[C@@H]7NC(=O)N[C@H]67
• Formula: C29 H37 Co N7 O6 S
• Name: Co-linked Tetra-amido macrocyclic ligand
• PDB chain: 8crn Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8crn Streptavidin S112Y Co-TAML artificial metalloenzyme
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): S27 Y43 S45 V47 N49 W79 T90 W108 Y112 D128
• Binding residue (residue number reindexed from 1): S15 Y31 S33 V35 N37 W67 T78 W96 Y100 D116
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0009374 biotin binding

Cellular Component

• GO:0005576 extracellular region

External links

• PDB: RCSB:8crn, PDBe:8crn, PDBj:8crn
• PDBsum: 8crn
• UniProt: P22629|SAV_STRAV Streptavidin