Structure of PDB 6t5e Chain A Binding Site BS01

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 601 [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)		W98 S102 N104 F108 C113 C116 H117 Q120 C158 G163 H166 L169
Binding residue
(residue number reindexed from 1)		W32 S36 N38 F42 C47 C50 H51 Q54 C92 G97 H100 L103
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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