Structure of PDB 6t5e Chain A Binding Site BS05

Receptor Information
>6t5e Chain A (length=439) Species: 380242 (Candidatus Brocadia fulgida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YTKPDYVDGRGPYKSFLKFLPSIRWYDPEHYWTNGSQNEGVFKNEECVLC
HTVQTPTIVKDWKKSAHGNLEMRRGLGVKGKDGKPVEGTVGCDACHGNDH
QKLFMPTYKNCGECHPRETSEHRSGGLGSHTHAYTVNVLEFSWHVGKPAE
EVAGCAECHAIVENRCDGCHTRHVFSPAEARKPTACRYCHMDEWAMYNTS
VHGCLYEAESATMDWSKPSKKGNYRVPTCAYCHMQDGNHNPHKAKRDAWI
KKCQDCHSPRFAADKLKEMDAGVNLSFTKWREAAAVIVGCFLDGVVDPMP
EGSPPDWYGHYTFSLLPGGDPRFYATSNLERLGLEMICYLTGNVYKAYAH
MSMYNQTYGNGSAFEQDRKLVEIKTEAAKLRRFAAIEKKIGLEHKSEGFW
QHGEYLDLLPGWIRKPGDVDVEWFKRTDIPHRANADAGV
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 chain6t5e Chain A Residue 605 [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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PDB6t5e Purification of the key enzyme complexes of the anammox pathway from DEMON sludge.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		H181 E184 C232 C235 H236 A246 R247 P288 S289 M304 H309
Binding residue
(residue number reindexed from 1)		H115 E118 C166 C169 H170 A180 R181 P218 S219 M234 H239
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) H225 Y449
Catalytic site (residue number reindexed from 1) H159 Y358
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:6t5e, PDBe:6t5e, PDBj:6t5e
PDBsum6t5e
PubMed33798263
UniProtA0A0M2UZI7

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