Structure of PDB 6h5l Chain A Binding Site BS03

Receptor Information

>6h5l Chain A (length=506) Species: 174633 (Candidatus Kuenenia stuttgartiensis)

IPPPDLYKDTPAWYQAVYKDNVGLSEGSGPFTKYFKAQMLDMYWQPNRHY
EPMENLDHSIFIEQERRDLCVICHEEATPGIVADWRSSGHKHPKSTPYLS
SKTAQIEKNVGRVLDEVHCFDCHADTEKNQIRMPTGEVCGGCHRQQFDEF
LREREVGRPNHLQSWEANTIVPWYAEAARRGYLYGQHGCDMCHSGAEKCD
VCHTRHKFSAVEGRQPEACMTCHMGPDHPDAESYGESKHGKIYEKEEEHY
DFTKPLVEVRPGEDYRTPTCQYCHMYEKHGRFIHNPVMKGIWRMGTVPPS
NLEYTSSLKDYPYGIKIIADKIDIYSEENVAKRSYWLEVCAKCHSDRFAD
TYLKSLDQFMFQAHTLADQAQKIVEDLIADGLLYPDAANRDPYPLSDGIV
KELSADFLGEPVYNAFKTLQGKFPVVGPILGVYGMFLQMQDNPSDIENMY
NRLWFWYKLQGYKGTAHAQQDVSWWWGQAPMMMEMTRIQAEAARLRRLAG
IEKTIS

Ligand information

• Ligand ID: HEC
• InChI: InChI=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-;
• InChIKey: HXQIYSLZKNYNMH-LJNAALQVSA-N
• SMILES:
  ACDLabs 10.04: O=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 1.5.0: CC=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 3.341: C\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 3.341: CC=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
• Formula: C34 H34 Fe N4 O4
• Name: HEME C
• PDB chain: 6h5l Chain A Residue 603

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6h5l A 60-heme reductase complex from an anammox bacterium shows an extended electron transfer pathway.
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): H137 K149 T150 I153 V164 C186 C189 H190 C246 F255 A257
• Binding residue (residue number reindexed from 1): H90 K102 T103 I106 V117 C139 C142 H143 C199 F208 A210
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): H240 D274 H275 Y358 W521
• Catalytic site (residue number reindexed from 1): H193 D227 H228 Y311 W474
• Enzyme Commision number: 1.7.3.4: Transferred entry: 1.7.2.6 and 1.7.3.6.

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

External links

• PDB: RCSB:6h5l, PDBe:6h5l, PDBj:6h5l
• PDBsum: 6h5l
• PubMed: 30950404
• UniProt: A0A2C9CG41