Structure of PDB 3fdc Chain B Binding Site BS01

Receptor Information

>3fdc Chain B (length=119) Species: 9031 (Gallus gallus)

KCSLTGKWTNDLGSNMTIGAVNSRGEFTGTYTTAVTATSNEIKESPLHGT
ENTKRTQPTFGFTVNWKFSESTTVFTGQCFIDRNGKEVLKTMWLLRSSVN
DIGDDWKATRVGINIFTRL

Ligand information

• Ligand ID: BTF
• InChI: InChI=1S/C22H27N5O2S.4CN.Fe/c1-14-6-8-23-16(10-14)17-11-15(7-9-24-17)12-25-20(28)5-3-2-4-19-21-18(13-30-19)26-22(29)27-21;4*1-2;/h6-11,18-19,21H,2-5,12-13H2,1H3,(H,25,28)(H2,26,27,29);;;;;/t18-,19-,21-;;;;;/m0...../s1
• InChIKey: ITCQNDJKWHDZGL-HIIDOUEDSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC1=CC=[N]2C(=C1)C3=CC(=CC=[N]3[Fe]2(C#N)(C#N)(C#N)C#N)CNC(=O)CCCCC4C5C(CS4)NC(=O)N5
  CACTVS 3.385: Cc1ccnc(c1)c2cc(CNC(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)ccn2.N#C[Fe](C#N)(C#N)C#N
  OpenEye OEToolkits 2.0.7: CC1=CC=[N]2C(=C1)C3=CC(=CC=[N]3[Fe]2(C#N)(C#N)(C#N)C#N)CNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5
  CACTVS 3.385: Cc1ccnc(c1)c2cc(CNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)ccn2.N#C[Fe](C#N)(C#N)C#N
• Formula: C26 H27 Fe N9 O2 S
• Name: iron(II) tetracyano-5-(2-Oxo-hexahydro-thieno[3,4-d]imidazol-6-yl)-pentanoic acid (4'-methyl-[2,2']bipyridinyl-4-ylmethyl)-amide
• PDB chain: 3fdc Chain B Residue 129

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3fdc Protein Binding and the Electronic Properties of Iron(II) Complexes: An Electrochemical and Optical Investigation of Outer Sphere Effects.
• Resolution: 3.1 Å
• Binding residue (original residue number in PDB): L14 Y33 T35 V37 A39 S73 E74 W97 S101
• Binding residue (residue number reindexed from 1): L12 Y31 T33 V35 A37 S69 E70 W93 S97
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0009374 biotin binding

Biological Process

• GO:0019731 antibacterial humoral response

Cellular Component

• GO:0005576 extracellular region

External links

• PDB: RCSB:3fdc, PDBe:3fdc, PDBj:3fdc
• PDBsum: 3fdc
• PubMed: 19788194
• UniProt: P02701|AVID_CHICK Avidin (Gene Name=AVD)