Structure of PDB 2at8 Chain X Binding Site BS01

Receptor Information
>2at8 Chain X (length=184) Species: 13249 (Rhodnius prolixus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ACTKNAIAQTGFNKDKYFNGDVWYVTDYLDLEPDDVPKRYCAALAAGTAS
GKLKEALYHYDPKTQDTFYDVSELQVESLGKYTANFKKVDKNGNVKVAVT
AGNYYTFTVMYADDSSALIHTCLHKGNKDLGDLYAVLNRNKDAAAGDKVK
SAVSAATLEFSKFISTKENNCAYDNDSLKSLLTK
Ligand information
Ligand IDFDD
InChIInChI=1S/C32H34N4O4.Fe/c1-15-17(3)25-12-27-19(5)21(7-9-31(37)38)29(35-27)14-30-22(8-10-32(39)40)20(6)28(36-30)13-26-18(4)16(2)24(34-26)11-23(15)33-25;/h11-14H,7-10H2,1-6H3,(H4,33,34,35,36,37,38,39,40);/q;+7/p-2/b23-11-,24-11-,25-12-,26-13-,27-12-,28-13-,29-14-,30-14-;
InChIKeyFALMRKXKKOZWNG-YDTHOXGASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1c(c2cc3[n+]4c(cc5c(c(c6n5[Fe@@+3]47n2c1cc8[n+]7c(c6)C(=C8C)C)C)CCC(=O)O)C(=C3C)CCC(=O)O)C
CACTVS 3.370Cc1c(C)c2C=C3C(=C(CCC(O)=O)C4=[N@+]3[Fe@@+3]56n2c1C=C7C(=C(C)C(=[N@@+]57)C=C8[N@@]6C(=C4)C(=C8C)CCC(O)=O)C)C
ACDLabs 12.01O=C(O)CCC5=C(c4cc3C(=C(C2=Cc8c(c(c7cc1C(=C(C6=[n+]1[Fe+3]([n+]23)(n4C5=C6)n78)CCC(=O)O)C)C)C)C)C)C
CACTVS 3.370Cc1c(C)c2C=C3C(=C(CCC(O)=O)C4=[N+]3[Fe+3]56n2c1C=C7C(=C(C)C(=[N+]57)C=C8[N]6C(=C4)C(=C8C)CCC(O)=O)C)C
OpenEye OEToolkits 1.7.2Cc1c(c2cc3[n+]4c(cc5c(c(c6n5[Fe+3]47n2c1cc8[n+]7c(c6)C(=C8C)C)C)CCC(=O)O)C(=C3C)CCC(=O)O)C
FormulaC32 H32 Fe N4 O4
NameFE(III) 2,4-DIMETHYL DEUTEROPORPHYRIN IX
ChEMBL
DrugBank
ZINC
PDB chain2at8 Chain X Residue 185 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2at8 Heme distortion in nitrophorin 4: high resolution structures of mutated positions L123V and L133V and heme altered proteins
Resolution1.0 Å
Binding residue
(original residue number in PDB)		Y28 Y40 L57 H59 F68 D70 F86 K88 Y105 L123 K125 K128 L130 L133
Binding residue
(residue number reindexed from 1)		Y28 Y40 L57 H59 F68 D70 F86 K88 Y105 L123 K125 K128 L130 L133
Annotation score1
Enzymatic activity
Enzyme Commision number 1.7.6.1: nitrite dismutase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0051381 histamine binding
GO:0070026 nitric oxide binding
Biological Process
GO:0042311 vasodilation
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2at8, PDBe:2at8, PDBj:2at8
PDBsum2at8
PubMed
UniProtQ94734|NP4_RHOPR Nitrophorin-4

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