Structure of PDB 2fwl Chain A Binding Site BS01

Receptor Information

>2fwl Chain A (length=129) Species: 300852 (Thermus thermophilus HB8)

DGAKIYAQCAGCHQQNGQGIPGAFPPLAGHVAEILAKEGGREYLILVLLY
GLQGQIEVKGMKYNGVMSSFAQLKDEEIAAVLNHIATAWGDAKKVKGFKP
FTAEEVKKLRAKKLTPQQVLAERKKLGLK

Ligand information

• Ligand ID: HEC
• InChI: InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;
• InChIKey: HXQIYSLZKNYNMH-LJNAALQVSA-N
• SMILES:
  ACDLabs 10.04: O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C
  OpenEye OEToolkits 1.5.0: CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C
  CACTVS 3.341: C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C
  CACTVS 3.341: CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C
• Formula: C34 H34 Fe N4 O4
• Name: HEME C
• PDB chain: 2fwl Chain A Residue 132

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2fwl The electron transfer complex between cytochrome c552 and the CuA domain of the Thermus thermophilus ba3 oxidase - a combined NMR and computational approach
• Resolution: N/A
• Binding residue (original residue number in PDB): C11 C14 H15 F26 P27 L29 H32 Y45 V49 L50 Q55 G56 G67 V68 M69 S70 F72 R125
• Binding residue (residue number reindexed from 1): C9 C12 H13 F24 P25 L27 H30 Y43 V47 L48 Q53 G54 G65 V66 M67 S68 F70 R123
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0009055 electron transfer activity
• GO:0020037 heme binding
• GO:0046872 metal ion binding

External links

• PDB: RCSB:2fwl, PDBe:2fwl, PDBj:2fwl
• PDBsum: 2fwl
• PubMed: 16554303
• UniProt: P04164|CY552_THETH Cytochrome c-552 (Fragment) (Gene Name=cycA)