Structure of PDB 5n1t Chain A Binding Site BS02

Receptor Information
>5n1t Chain A (length=393) Species: 713585 (Thioalkalivibrio paradoxus ARh 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQRVVVIGGGFGGSTCARYLRHFDPDLEVTLINPSDTYTTCPFSNLVLGG
ERDLASITHDLSQLEHHHGVRLVQRWVESIDADGHRVVLDDGSAIGYDRL
VVSPGIDLRWDAVEGYDQAAQEAMPHAWRPGEQTLLLRRQLEAMSDGGVV
VIAPPANPFRCPPGPYERASLIAHYLKHHKPRSKILILDAKDAFAKQGLF
QTGWETLYPGMIEWVPGIEGGTVERVDAATGEVFTPSGRYRGDVVNLIPP
QHAGAIARNTGLTDDSGWCPVNQQTFESLQIPHIHVIGDASIAGAMPKAG
FAANSQAKVCAAAVVAALHGFDPTEPSWSSTCYSLVGPEYGISVSAVYRL
DNGSIVASEGAGVSPGEADDHFRQLEAVYARGWYDNITAEMYG
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 chain5n1t Chain B Residue 901 [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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PDB5n1t Structure of the flavocytochrome c sulfide dehydrogenase associated with the copper-binding protein CopC from the haloalkaliphilic sulfur-oxidizing bacterium Thioalkalivibrio paradoxusARh 1.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		F333 T363 Y411
Binding residue
(residue number reindexed from 1)		F301 T331 Y379
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) R161 C193 K228 C364 L367 Q406
Catalytic site (residue number reindexed from 1) R129 C161 K196 C332 L335 Q374
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0050660 flavin adenine dinucleotide binding

View graph for
Molecular Function
External links
PDB RCSB:5n1t, PDBe:5n1t, PDBj:5n1t
PDBsum5n1t
PubMed29968673
UniProtW0DP88

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