Structure of PDB 7qth Chain A Binding Site BS03

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 803 [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)		S102 I180 I207 I229 H230 H233 D255 C257 C260 H261 N272 W273 V281 H319
Binding residue
(residue number reindexed from 1)		S59 I137 I164 I186 H187 H190 D212 C214 C217 H218 N229 W230 V238 H276
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links