Structure of PDB 6xkw Chain Q Binding Site BS01

Receptor Information
>6xkw Chain Q (length=235) Species: 272942 (Rhodobacter capsulatus SB 1003) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PDHAFSFEGIFGKYDQAQLRRGFQVYNEVCSACHGMKFVPIRTLADDGGP
QLDPTFVREYAAGLDTIIDKDSGEERDRKETDMFPTRVGDGMGPDLSVMA
KARGGPEYIYNYVIGFEENPECAPEGIDGYYYNKTFQIGGVPDTCKDAAG
VKITHGSWARMPPPLVDDQVTYEDGTPATVDQMAQDVSAFLMWAAEPKLV
ARKQMGLVAMVMLGLLSVMLYLTNKRLWAPYKGHK
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 chain6xkw Chain Q Residue 501 [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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PDB6xkw Cryo-EM structures of engineered active bc 1 -cbb 3 type CIII 2 CIV super-complexes and electronic communication between the complexes.
Resolution5.2 Å
Binding residue
(original residue number in PDB)		C34 C37 H38 Y130 Y134 F158 R182 M183
Binding residue
(residue number reindexed from 1)		C30 C33 H34 Y108 Y112 F136 R160 M161
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0009055 electron transfer activity
GO:0020037 heme binding

View graph for
Molecular Function
External links
PDB RCSB:6xkw, PDBe:6xkw, PDBj:6xkw
PDBsum6xkw
PubMed33568648
UniProtD5ANZ4|CY1_RHOCB Cytochrome c1 (Gene Name=petC)

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