Structure of PDB 7qth Chain A Binding Site BS05

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 805 [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)		T278 M279 H286 I289 F291 H297 Q300 N305 C306 C309 H310 W314
Binding residue
(residue number reindexed from 1)		T235 M236 H243 I246 F248 H254 Q257 N262 C263 C266 H267 W271
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links