Structure of PDB 8qc9 Chain A Binding Site BS01

Receptor Information
>8qc9 Chain A (length=626) Species: 211586 (Shewanella oneidensis MR-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIQTLNLDITKVSYENGAPMVTVFATNEADMPVIGLANLEIKKALQLIPE
GATGPGNSANWQGLGSSKSYVDNKNGSYTFKFDAFDSNKVFNAQLTQRFN
VVSAAGKLADGTTVPVAEMVEDFDGQGNAPQYTKNIVSHEVCASCHVEGE
KIYHQATEVETCISCHTQEFADGRGKPHVAFSHLIHNVHNANKAWGKDNK
IPTVAQNIVQDNCQVCHVESDMLTEAKNWSRIPTMEVCSSCHVDIDFAKG
KGHSQQLDNSNCIACHNSDWTAELHTAKTTATKNLINQYGIETTSTINTE
TKAATISVQVVDANGTAVDLKTILPKVQRLEIITNVGPNNATLGYSGKDS
IFAIKNGALDPKATINDAGKLVYTTTKDLKLGQNGADSDTAFSFVGWSMC
SSEGKFVDCADPAFDGVDVTKYTGMKADLAFATLSGKAPSTRHVDSVNMT
ACANCHTAEFEIHKGKQHAGFVMTEQLSHTQDANGKAIVGLDACVTCHTP
DGTYSFANRGALELKLHKKHVEDAYGLIGGNCASCHSDFNLESFKKKGAL
NTAAAADKTGLYSTPITATCTTCHTVGSQYMVHTKETLESFGAVVDGTKD
DATSAAQSETCFYCHTPTVADHTKVK
Ligand information
Ligand IDHEC
InChIInChI=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-;
InChIKeyHXQIYSLZKNYNMH-LJNAALQVSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=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 1.5.0CC=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 3.341C\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 3.341CC=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
FormulaC34 H34 Fe N4 O4
NameHEME C
ChEMBL
DrugBank
ZINC
PDB chain8qc9 Chain A Residue 701 [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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PDB8qc9 Genetic Code Expansion in Shewanella oneidensis MR-1 Allows Site-Specific Incorporation of Bioorthogonal Functional Groups into a c -Type Cytochrome.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		C186 C189 H190 I196 I229 V232 H233 W239 K244 A249 I252 L571
Binding residue
(residue number reindexed from 1)		C142 C145 H146 I152 I185 V188 H189 W195 K200 A205 I208 L527
Annotation score4
External links