Structure of PDB 1aoq Chain B Binding Site BS01

Receptor Information
>1aoq Chain B (length=559) Species: 82367 (Paracoccus pantotrophus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPAAALEDHKTRTDNRYEPSLDNLAQQDVAAPGAPEGVTALSDAQYNEAN
KIYFERCAGCHGVLRKGATGKALTPDLTRDLGFDYLQSFITYASPAGMPN
WGTSGELSAEQVDLMANYLLLDPAAPPEFGMKEMRESWKVHVAPEDRPTQ
QMNDWDLENLFSVTLRDAGQIALIDGSTYEIKTVLDTGYAVHISRLSASG
RYLFVIGRDGKVNMIDLWMKEPTTVAEIKIGSEARSIETSKMEGWEDKYA
IAGAYWPPQYVIMDGETLEPKKIQSTRGMTYDEQEYHPEPRVAAILASHY
RPEFIVNVKETGKILLVDYTDLNNLKTTEISAERFLHDGGLDGSHRYFIT
AANARNKLVVIDTKEGKLVAIEDTGGQTPHPGRGANFVHPTFGPVWATSH
MGDDSVALIGTDPEGHPDNAWKILDSFPALGGGSLFIKTHPNSQYLYVDA
TLNPEAEISGSVAVFDIKAMTGDGSDPEFKTLPIAEWAGITEGQPRVVQG
EFNKDGTEVWFSVWNGKDQESALVVVDDKTLELKHVIKDERLVTPTGKFN
VYNTMTDTY
Ligand information
Ligand IDHEM
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,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain1aoq Chain B 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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PDB1aoq Haem-ligand switching during catalysis in crystals of a nitrogen-cycle enzyme.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D16 H17 C65 C68 H69 G78 K79 L81 L89 Y93 F97 S102 P103
Binding residue
(residue number reindexed from 1)		D8 H9 C57 C60 H61 G70 K71 L73 L81 Y85 F89 S94 P95
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C65 C68 H69 M106 H345 H388
Catalytic site (residue number reindexed from 1) C57 C60 H61 M98 H337 H380
Enzyme Commision number 1.7.2.1: nitrite reductase (NO-forming).
1.7.99.1: hydroxylamine reductase.
Gene Ontology
Molecular Function
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0050418 hydroxylamine reductase activity
GO:0050421 nitrite reductase (NO-forming) activity
Cellular Component
GO:0042597 periplasmic space

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:1aoq, PDBe:1aoq, PDBj:1aoq
PDBsum1aoq
PubMed9311786
UniProtP72181|NIRS_PARPN Nitrite reductase (Gene Name=nirS)

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