Structure of PDB 1ith Chain B Binding Site BS01

Receptor Information
>1ith Chain B (length=141) Species: 6431 (Urechis caupo) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLTAAQIKAIQDHWFLNIKGCLQAAADSIFFKYLTAYPGDLAFFHKFSSV
PLYGLRSNPAYKAQTLTVINYLDKVVDALGGNAGALMKAKVPSHDAMGIT
PKHFGQLLKLVGGVFQEEFSADPTTVAAWGDAAGVLVAAMK
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 chain1ith Chain B Residue 143 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure 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]
PDB1ith Structure determination and refinement of homotetrameric hemoglobin from Urechis caupo at 2.5 A resolution.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Y33 F43 F44 K46 Q64 T67 V68 K90 H94 M97 H103 F104 L107
Binding residue
(residue number reindexed from 1)		Y33 F43 F44 K46 Q64 T67 V68 K90 H94 M97 H103 F104 L107
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005344 oxygen carrier activity
GO:0019825 oxygen binding
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0015671 oxygen transport

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1ith, PDBe:1ith, PDBj:1ith
PDBsum1ith
PubMed1515107
UniProtP06148|HBF1_URECA Hemoglobin F-I

[Back to BioLiP]