Structure of PDB 6nx0 Chain A Binding Site BS02

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 602 [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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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)		G365 C367 C370 H371 D391 V395 L433 T435 P436 L438 K444 F447 M448 H449 Y463
Binding residue
(residue number reindexed from 1)		G235 C237 C240 H241 D261 V265 L303 T305 P306 L308 K314 F317 M318 H319 Y333
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

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