Structure of PDB 7qth Chain A Binding Site BS04

Receptor Information
>7qth Chain A (length=627) Species: 211586 (Shewanella oneidensis MR-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSIQTLNLDITKVSYENGAPMVTVFATNEADMPVIGLANLEIKKALQLIP
EGATGPGNSANWQGLGSSKSYVDNKNGSYTFKFDAFDSNKVFNAQLTQRF
NVVSAAGKLADGTTVPVAEMVEDFDGQGNAPQYTKNIVSHEVCASCHVEG
EKIYHQATEVETCISCHTQEFADGRGKPHVAFSHLIHNVHNANKAWGKDN
KIPTVAQNIVQDNCQVCHVESDMLTEAKNWSRIPTMEVCSSCHVDIDFAA
GKGHSQQLDNSNCIACHNSDWTAELHTAKTTATKNLINQYGIETTSTINT
ETKAATISVQVVDANGTAVDLKTILPKVQRLEIITNVGPNNATLGYSGKD
SIFAIKNGALDPKATINDAGKLVYTTTKDLKLGQNGADSDTAFSFVGWSM
CSSEGKFVDAADPAFDGVDVTKYTGMKADLAFATLSGKAPSTRHVDSVNM
TACANCHTAEFEIHKGKQHAGFVMTEQLSHTQDANGKAIVGLDACVTCHT
PDGTYSFANRGALELKLHKKHVEDAYGLIGGNCASCHSDFNLESFKKKGA
LNTAAAADKTGLYSTPITATCTTCHTVGSQYMVHTKETLESFGAVVDGTK
DDATSAAQSETCFYCHTPTVADHTKVK
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 chain7qth Chain A Residue 804 [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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PDB7qth A Cysteine Pair Controls Flavin Reduction by Extracellular Cytochromes during Anoxic/Oxic Environmental Transitions.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		D255 C282 C285 H286 L318 H319 K322
Binding residue
(residue number reindexed from 1)		D212 C239 C242 H243 L275 H276 K279
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links