Structure of PDB 1qyz Chain A Binding Site BS01

Receptor Information
>1qyz Chain A (length=130) Species: 274 (Thermus thermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADGAKIYAQCAGCHQQNGQGIPGAFPPLAGHVAEILAKEGGREYLILVLL
YGLQGQIEVKGMKYNGVMSSFAQLKDEEIAAVLNHIATAWGDAKKVKGFK
PFTAEEVKKLRAKKLTPQQVLAERKKLGLK
Ligand information
Ligand IDHCO
InChIInChI=1S/C34H34N4O5.Fe/c1-7-21-16(2)26-14-31-34(20(6)39)19(5)27(38-31)12-24-17(3)22(8-10-32(40)41)29(36-24)15-30-23(9-11-33(42)43)18(4)25(37-30)13-28(21)35-26;/h7,12-15,21,34,39H,1,6,8-11H2,2-5H3,(H,40,41)(H,42,43);/q-4;+4/b24-12-,28-13-,29-15-,31-14-;/t21-,34-;/m1./s1
InChIKeyJCECKEHNPXVLGS-SJHVGCKASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=CC6=C(C(C7=CC8=C(C(C(=C2)N8[Fe]3(N45)N76)C=C)C)C(=C)O)C)C)CCC(=O)O
CACTVS 3.341CC1=C2C=C3[CH](C(O)=C)C(=C4C=C5N6C(=Cc7n8c(C=C([CH]1C=C)N2[Fe]68N34)c(C)c7CCC(O)=O)C(=C5C)CCC(O)=O)C
CACTVS 3.341CC1=C2C=C3[C@@H](C(O)=C)C(=C4C=C5N6C(=Cc7n8c(C=C([C@@H]1C=C)N2[Fe@]68N34)c(C)c7CCC(O)=O)C(=C5C)CCC(O)=O)C
ACDLabs 10.04O=C(O)CCC1=C(C2=CC4=C(C(C3=CC5=C(C)C(\C=C)C6=Cc8c(c(c7C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)C(\O)=C)C)C
FormulaC34 H34 Fe N4 O5
Name2-ACETYL-PROTOPORPHYRIN IX
ChEMBL
DrugBankDB02949
ZINC
PDB chain1qyz Chain A Residue 200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1qyz Cytochrome rC552, formed during expression of the truncated, Thermus thermophilus cytochrome c552 gene in the cytoplasm of Escherichia coli, reacts spontaneously to form protein-bound 2-formyl-4-vinyl (Spirographis) heme.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		Y8 C11 C14 H15 P27 H32 Y45 Q55 G56 G67 M69 F72 R125
Binding residue
(residue number reindexed from 1)		Y7 C10 C13 H14 P26 H31 Y44 Q54 G55 G66 M68 F71 R124
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0009055 electron transfer activity
GO:0020037 heme binding
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:1qyz, PDBe:1qyz, PDBj:1qyz
PDBsum1qyz
PubMed15379555
UniProtP04164|CY552_THETH Cytochrome c-552 (Fragment) (Gene Name=cycA)

[Back to BioLiP]