Structure of PDB 1r0q Chain A Binding Site BS01

Receptor Information
>1r0q 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 IDHFM
InChIInChI=1S/C33H32N4O5.Fe/c1-6-20-16(2)26-13-31-23(15-38)19(5)25(37-31)11-24-17(3)21(7-9-32(39)40)29(35-24)14-30-22(8-10-33(41)42)18(4)27(36-30)12-28(20)34-26;/h6,11-15,20,38H,1,7-10H2,2-5H3,(H,39,40)(H,41,42);/q-4;+4/b23-15-,24-11-,28-12-,29-14-,31-13-;/t20-;/m1./s1
InChIKeyFHUDUDXQVBEXIJ-VAASEELXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=CC6=C(C(=CO)C7=CC8=C(C(C(=C2)N8[Fe]3(N45)N76)C=C)C)C)C)CCC(=O)O
CACTVS 3.341CC1=C2C=C3N4C(=C(C)\C3=C\O)C=C5N6C(=Cc7n8c(C=C([C@@H]1C=C)N2[Fe@]468)c(C)c7CCC(O)=O)C(=C5C)CCC(O)=O
CACTVS 3.341CC1=C2C=C3N4C(=C(C)C3=CO)C=C5N6C(=Cc7n8c(C=C([CH]1C=C)N2[Fe]468)c(C)c7CCC(O)=O)C(=C5C)CCC(O)=O
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
FormulaC33 H32 Fe N4 O5
Name2-FORMYL-PROTOPORPHRYN IX
ChEMBL
DrugBankDB03224
ZINC
PDB chain1r0q 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

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PDB1r0q 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.
Resolution1.61 Å
Binding residue
(original residue number in PDB)		C14 H15 P27 L29 H32 Y45 V49 Q55 G56 G67 M69 R125
Binding residue
(residue number reindexed from 1)		C13 H14 P26 L28 H31 Y44 V48 Q54 G55 G66 M68 R124
Annotation score1
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:1r0q, PDBe:1r0q, PDBj:1r0q
PDBsum1r0q
PubMed15379555
UniProtP04164|CY552_THETH Cytochrome c-552 (Fragment) (Gene Name=cycA)

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