Structure of PDB 8wb2 Chain A Binding Site BS01

Receptor Information
>8wb2 Chain A (length=179) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EMEVVKGLNVERYMGRWYEIASFPSRFQPKNGVDTRATYTLNPDGTIHVL
NETWSNGKRGFIEGSAYKADPKSDEAKLKVKFYVPPFLPIIPVTGDYWVL
YIDPDYQHALIGQPSRSYLWILSRTAQMEEETYKQLVEKAVEEGYDISKL
HKTPQSDTPPESNTAPEDSKGVWWFKSLF
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 chain8wb2 Chain A Residue 301 [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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PDB8wb2 Crystallographic and functional studies of a plant temperature-induced lipocalin.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		S30 F32 Q33 N56 E57 F66 I67 V85 V98 Q118 W125
Binding residue
(residue number reindexed from 1)		S25 F27 Q28 N51 E52 F61 I62 V80 V93 Q113 W120
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0045735 nutrient reservoir activity
Biological Process
GO:0006629 lipid metabolic process
GO:0006883 intracellular sodium ion homeostasis
GO:0006950 response to stress
GO:0009408 response to heat
GO:0009409 response to cold
GO:0009414 response to water deprivation
GO:0009416 response to light stimulus
GO:0009644 response to high light intensity
GO:0010286 heat acclimation
GO:0010431 seed maturation
GO:0030644 intracellular chloride ion homeostasis
GO:0042538 hyperosmotic salinity response
GO:0050826 response to freezing
GO:0071456 cellular response to hypoxia
GO:1901002 positive regulation of response to salt stress
GO:1901562 response to paraquat
GO:1902884 positive regulation of response to oxidative stress
Cellular Component
GO:0000325 plant-type vacuole
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005783 endoplasmic reticulum
GO:0005794 Golgi apparatus
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0009506 plasmodesma
GO:0009507 chloroplast
GO:0009536 plastid
GO:0009898 cytoplasmic side of plasma membrane
GO:0009941 chloroplast envelope
GO:0031969 chloroplast membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8wb2, PDBe:8wb2, PDBj:8wb2
PDBsum8wb2
PubMed38103756
UniProtQ9FGT8|TIL_ARATH Temperature-induced lipocalin-1 (Gene Name=TIL)

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