Structure of PDB 6v59 Chain A Binding Site BS02

Receptor Information
>6v59 Chain A (length=419) Species: 271848 (Burkholderia thailandensis E264) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PPTTVLLPGAPPERVVDTIGRGTPQVASKVDPTAAVFRPDPTLAALGKRV
FFDPALSEPRGMSCASCHDPGRAFAPTLSPAALAGPRVPQGSRPGHFSRR
NAPSLLYVRYVPRRHFYQDDDALAPAPFGGLFSDGRADTLAEQLRGPLFD
PDEMNNASAAALMRKIGRTGLGAALAGRFGPSVRRDPERMVRVLGEAMQA
YLQSDEMAPFSSRYDAYVTKRAPLTPQEMRGLALFRNPDKGNCMSCHTLS
DTASRPERSLFTDFGYDAIAVPRNRALPANRDPRHFDNGLCDTAAKLRWP
EPTQWCAYLRTPGLRNVAIKESFMHNGVFDTLRDAVAFMNTRSTDPARWY
HGRDTFDDVPRAYRGNVNVNSTPMNRRPGTPPAMTDADVDDLVAFLRTLT
DARYVGLMPTAPDGKAARP
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 chain6v59 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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PDB6v59 A Stable Ferryl Porphyrin at the Active Site of Y463M BthA.
Resolution1.593 Å
Binding residue
(original residue number in PDB)		G365 C367 C370 H371 D391 I393 V395 L433 P436 L438 K444 F447 M448 H449 M463
Binding residue
(residue number reindexed from 1)		G241 C243 C246 H247 D267 I269 V271 L309 P312 L314 K320 F323 M324 H325 M339
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:6v59, PDBe:6v59, PDBj:6v59
PDBsum6v59
PubMed32564595
UniProtQ2T6B0

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