Structure of PDB 1aof Chain A Binding Site BS01
Receptor Information
>1aof Chain A (length=532) Species:
82367
(Paracoccus pantotrophus) [
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DVAAPGAPEGVTALSDAQYNEANKIYFERCAGCHGVLRKGATGKALTPDL
TRDLGFDYLQSFITYASPAGMPNWGTSGELSAEQVDLMANYLLLDPAAPP
EFGMKEMRESWKVHVAPEDRPTQQMNDWDLENLFSVTLRDAGQIALIDGS
TYEIKTVLDTGYAVHISRLSASGRYLFVIGRDGKVNMIDLWMKEPTTVAE
IKIGSEARSIETSKMEGWEDKYAIAGAYWPPQYVIMDGETLEPKKIQSTR
GMTYDEQEYHPEPRVAAILASHYRPEFIVNVKETGKILLVDYTDLNNLKT
TEISAERFLHDGGLDGSHRYFITAANARNKLVVIDTKEGKLVAIEDTGGQ
TPHPGRGANFVHPTFGPVWATSHMGDDSVALIGTDPEGHPDNAWKILDSF
PALGGGSLFIKTHPNSQYLYVDATLNPEAEISGSVAVFDIKAMTGDGSDP
EFKTLPIAEWAGITEGQPRVVQGEFNKDGTEVWFSVWNGKDQESALVVVD
DKTLELKHVIKDERLVTPTGKFNVYNTMTDTY
Ligand information
Ligand ID
HEM
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,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-;
InChIKey
KABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.6
Cc1c2n3c(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 3.385
CC1=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 12.01
C=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
Formula
C34 H32 Fe N4 O4
Name
PROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBank
DB18267
ZINC
PDB chain
1aof Chain A Residue 601 [
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Receptor-Ligand Complex Structure
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PDB
1aof
Haem-ligand switching during catalysis in crystals of a nitrogen-cycle enzyme.
Resolution
2.0 Å
Binding residue
(original residue number in PDB)
C65 C68 H69 G78 L81 Y93 F97 S102 A104 G105 M106 P107 W109
Binding residue
(residue number reindexed from 1)
C30 C33 H34 G43 L46 Y58 F62 S67 A69 G70 M71 P72 W74
Annotation score
1
Enzymatic activity
Catalytic site (original residue number in PDB)
C65 C68 H69 M106 H345 H388
Catalytic site (residue number reindexed from 1)
C30 C33 H34 M71 H310 H353
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:1aof
,
PDBe:1aof
,
PDBj:1aof
PDBsum
1aof
PubMed
9311786
UniProt
P72181
|NIRS_PARPN Nitrite reductase (Gene Name=nirS)
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