Structure of PDB 1oah Chain A Binding Site BS03

Receptor Information
>1oah Chain A (length=475) Species: 876 (Desulfovibrio desulfuricans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TGIAETETKMSAFKGQFPQQYASYMKNNEDRIMTDYKGSVPYHKNDNVNP
LPKGFKHAQPYLKNLWLGYPFMYEYNETRGHTYAIDDFLNIDRINRFAAD
GKGNLPATCWNCKTPKMMEWVSQYGDKFWSMDVNEFRAKDKINAHDETIG
CANCHDPATMELRLYSEPLKDWLKRSGKDWQKMSRNEKRTLVCAQCHVEY
YFTHKDNGPAAKPVFPWDNGFNPEDMYQYYKGHGAKGPDGKPGPFVDWVH
AASKVPMIKMQHPEYETFQDGPHGAAGVSCADCHMQYISSHWMTSPMKDP
EMRACRQCHADKTGEYLRQRVLYTQQKTFDQLLKAQEMSVKAHEAVRLAN
AYEGHRAANYEALMAEAREMVRKGQLFWDYVSAENSVGFHNPAKALDTLM
TSMECSQKAVDLATEATDFGIAPALAGDIKKLVPPILTLSRKLQQDPEFL
KQNPWTRLLPALPKAEQVWEGQDRA
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 chain1oah Chain A Residue 1522 [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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PDB1oah Cytochrome C Nitrite Reductase from Desulfovibrio Desulfuricans Atcc 27774. The Relevance of the Two Calcium Sites in the Structure of the Catalytic Subunit (Nrfa)
Resolution2.3 Å
Binding residue
(original residue number in PDB)		S76 T115 R116 H118 Y120 A121 D124 C149 K150 I186 Y202 C230 C233 H234 M337 T338
Binding residue
(residue number reindexed from 1)		S39 T78 R79 H81 Y83 A84 D87 C112 K113 I149 Y165 C193 C196 H197 M293 T294
Annotation score1
Enzymatic activity
Enzyme Commision number 1.7.2.2: nitrite reductase (cytochrome; ammonia-forming).
Gene Ontology
Molecular Function
GO:0042279 nitrite reductase (cytochrome, ammonia-forming) activity
Cellular Component
GO:0042597 periplasmic space

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:1oah, PDBe:1oah, PDBj:1oah
PDBsum1oah
PubMed12618432
UniProtQ8VNU2

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