Structure of PDB 1aom Chain B Binding Site BS02
Receptor Information
>1aom 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 ID
DHE
InChI
InChI=1S/C34H34N4O10.Fe/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21;/h9-12H,5-8,13-14H2,1-4H3,(H6,35,36,37,38,39,40,41,42,43,44,45,46,47,48);/q;+2/p-2/t33-,34-;/m1./s1
InChIKey
XLQCGNUTSJTZNF-YDXXJHAFSA-L
SMILES
Software
SMILES
OpenEye OEToolkits 2.0.7
Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=CC6=[N]7[Fe]3(N45)[N]8=C(C=C7C(C6=O)(C)CC(=O)O)C(=O)C(C8=C2)(C)CC(=O)O)C)CCC(=O)O
OpenEye OEToolkits 2.0.7
Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=CC6=[N]7[Fe]3(N45)[N]8=C(C=C7[C@@](C6=O)(C)CC(=O)O)C(=O)[C@](C8=C2)(C)CC(=O)O)C)CCC(=O)O
CACTVS 3.385
CC1=C(CCC(O)=O)C2=Cc3n4[Fe][N@]2C1=CC5=NC(=CC6=NC(=Cc4c(C)c3CCC(O)=O)[C@@](C)(CC(O)=O)C6=O)[C@@](C)(CC(O)=O)C5=O
CACTVS 3.385
CC1=C(CCC(O)=O)C2=Cc3n4[Fe][N]2C1=CC5=NC(=CC6=NC(=Cc4c(C)c3CCC(O)=O)[C](C)(CC(O)=O)C6=O)[C](C)(CC(O)=O)C5=O
Formula
C34 H32 Fe N4 O10
Name
HEME D
ChEMBL
DrugBank
ZINC
PDB chain
1aom Chain B Residue 602 [
Download ligand structure
] [
Download structure with residue number starting from 1
] [
View ligand structure
]
Receptor-Ligand Complex Structure
Global view
Local view
Structure summary
[
Spin on
] [
Spin off
] [
Reset
]
[
High quality
] [
Low quality
]
[
White background
] [
Black background
]
[
Spin on
] [
Spin off
] [
Reset
]
[
High quality
] [
Low quality
]
[
White background
] [
Black background
]
PDB
1aom
Haem-ligand switching during catalysis in crystals of a nitrogen-cycle enzyme.
Resolution
1.8 Å
Binding residue
(original residue number in PDB)
Y25 P27 M106 W109 R174 H200 I201 R216 R243 S244 Y263 A301 A302 H345 R391 F444 W522 T554 F557
Binding residue
(residue number reindexed from 1)
Y17 P19 M98 W101 R166 H192 I193 R208 R235 S236 Y255 A293 A294 H337 R383 F436 W514 T546 F549
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)
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:1aom
,
PDBe:1aom
,
PDBj:1aom
PDBsum
1aom
PubMed
9311786
UniProt
P72181
|NIRS_PARPN Nitrite reductase (Gene Name=nirS)
[
Back to BioLiP
]