Structure of PDB 8gog Chain B Binding Site BS01

Receptor Information

>8gog Chain B (length=121) Species: 1895 (Streptomyces avidinii)

DQAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDS
APATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTY
GTTEANAWESTLVGHDTFTKV

Ligand information

• Ligand ID: JSU
• InChI: InChI=1S/C21H32N3O2S.3ClH.Rh/c1-12-13(2)15(4)16(14(12)3)9-10-22-19(25)8-6-5-7-18-20-17(11-27-18)23-21(26)24-20;;;;/h17-18,20H,5-11H2,1-4H3,(H,22,25)(H2,23,24,26);3*1H;/q-1;;;;+3/p-3/t17-,18-,20-;;;;/m0..../s1
• InChIKey: VZIPCMCWYKDVTP-PCIMLXTCSA-K
• SMILES:
  CACTVS 3.385: [Cl-].[Cl-].[Cl-].[Rh+3].CC1=C(C)C(=C(C)[C-]1CCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)C
  OpenEye OEToolkits 2.0.7: CC12=C3([Rh+3]145([C-]2(C4(=C53C)C)CCNC(=O)CCCCC6C7C(CS6)NC(=O)N7)([Cl-])([Cl-])[Cl-])C
  CACTVS 3.385: [Cl-].[Cl-].[Cl-].[Rh+3].CC1=C(C)C(=C(C)[C-]1CCNC(=O)CCCC[CH]2SC[CH]3NC(=O)N[CH]23)C
  OpenEye OEToolkits 2.0.7: CC12=C3([Rh+3]145([C-]2(C4(=C53C)C)CCNC(=O)CCCC[C@H]6[C@@H]7[C@H](CS6)NC(=O)N7)([Cl-])([Cl-])[Cl-])C
• Formula: C21 H32 Cl3 N3 O2 Rh S
• Name: trichloro((3~{a}~{S},4~{S},6~{a}~{R})-4-[(5~{R})-5-oxidanyl-5-[2-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-ylidene)ethylamino]pentyl]-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-2-one)rhodium(3+)
• PDB chain: 8gog Chain B Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8gog Artificial metalloenzyme catalyzed enantiodivergent synthesis of isoindolones
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): N23 L25 S27 Y43 S45 G48 N49 W79 T90 W92 W108 L110 Y112 D128
• Binding residue (residue number reindexed from 1): N11 L13 S15 Y31 S33 G36 N37 W67 T78 W80 W96 L98 Y100 D116
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0009374 biotin binding

External links

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