Structure of PDB 6nx0 Chain A Binding Site BS01

Receptor Information
>6nx0 Chain A (length=413) Species: 271848 (Burkholderia thailandensis E264) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTTVLLPGAPPERVVDTIGRGTPQVASKVDPTAAVFRPDPTLAALGKRVF
FDPALSEPRGMSCASCHDPGRAFAPTLSPAALAGPRVPQGSRPGHFSRRN
APSLLYVRYVPRRHFYQAPAPFGGLFSDGRADTLAEQLRGPLFDPDEMNN
ASAAALMRKIGRTGLGAALAGRFGPSVRRDPERMVRVLGEAMQAYLQSDE
MAPFSSRYDAYVTKRAPLTPQEMRGLALFRNPDKGNCMSCHTLSDTASRP
ERSLFTDFGYDAIAVPRNRALPANRDPRHFDNGLCDTAAKLRWPEPTQWC
AYLRTPGLRNVAIKESFMHNGVFDTLRDAVAFYNTRSTDPARWYHGRDTF
DDVPRAYRGNVNVNSTPMNRRPGTPPAMTDADVDDLVAFLRTLTDARYVG
LMPTAPDGKAARP
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 chain6nx0 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6nx0 A widely distributed diheme enzyme from Burkholderia that displays an atypically stable bis-Fe(IV) state.
Resolution1.54 Å
Binding residue
(original residue number in PDB)		C188 C191 H192 S222 R224 N225 A226 P227 L229 L255 F256 S257 Q267 P271 E277 M278 M322 R434
Binding residue
(residue number reindexed from 1)		C63 C66 H67 S97 R99 N100 A101 P102 L104 L125 F126 S127 Q137 P141 E147 M148 M192 R304
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0020037 heme binding

View graph for
Molecular Function
External links
PDB RCSB:6nx0, PDBe:6nx0, PDBj:6nx0
PDBsum6nx0
PubMed30846684
UniProtQ2T6B0

[Back to BioLiP]