Structure of PDB 3mk7 Chain L Binding Site BS01

Receptor Information
>3mk7 Chain L (length=197) Species: 316 (Stutzerimonas stutzeri) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLEKNVGLLTLFMILAVSIGGLTQIVPLFFQDSVNEPVEGMKPYTALQLE
GRDLYIREGCVGCHSQMIRPFRAETERYGHYSVAGESVYDHPFLWGSKRT
GPDLARVGGRYSDDWHRAHLYNPRNVVPESKMPSYPWLVENTLDGKDTAK
KMSALRMLGVPYTEEDIAGARDSVNGKTEMDAMVAYLQVLGTALTNK
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 chain3mk7 Chain L Residue 211 [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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PDB3mk7 The Structure of cbb3 Cytochrome Oxidase Provides Insights into Proton Pumping
Resolution3.2 Å
Binding residue
(original residue number in PDB)		C65 C68 H69 T105 G106 P107 L109 Y116 H121 H124 L125 V132 S135 K136 M137 P138 Y140 M188
Binding residue
(residue number reindexed from 1)		C60 C63 H64 T100 G101 P102 L104 Y111 H116 H119 L120 V127 S130 K131 M132 P133 Y135 M183
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0009055 electron transfer activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Cellular Component
GO:0016020 membrane
GO:0070069 cytochrome complex

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:3mk7, PDBe:3mk7, PDBj:3mk7
PDBsum3mk7
PubMed20576851
UniProtD9IA44

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