Structure of PDB 4c44 Chain A Binding Site BS01

Receptor Information
>4c44 Chain A (length=150) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQSLQDKASVLSGVDQAEAFAIDESNLFDKLGLQTFINLSTNFYTRVYDD
EEEWFQSIFSNSNKEDAIQNQYEFFVQRMGGPPLYSQRKGHPALIGRHRP
FPVTHQAAERWLEHMQNALDDSVDIDQDSKIKMMKFFRHTAFFLVAGNEL
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 chain4c44 Chain A Residue 1151 [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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PDB4c44 X-Ray Crystallographic Structural Characteristics of Truncated Hemoglobin from Arabidopsis Thaliana
Resolution2.65 Å
Binding residue
(original residue number in PDB)		F59 S62 A67 N70 F74 Y85 K89 H98 F101 A108 W111 F137 A141 L144
Binding residue
(residue number reindexed from 1)		F59 S62 A67 N70 F74 Y85 K89 H98 F101 A108 W111 F137 A141 L144
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005344 oxygen carrier activity
GO:0005515 protein binding
GO:0019825 oxygen binding
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0001666 response to hypoxia
GO:0009733 response to auxin
GO:0015671 oxygen transport

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4c44, PDBe:4c44, PDBj:4c44
PDBsum4c44
PubMed
UniProtQ67XG0|GLB3_ARATH Two-on-two hemoglobin-3 (Gene Name=GLB3)

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