Structure of PDB 1it3 Chain B Binding Site BS01
Receptor Information
>1it3 Chain B (length=146) Species:
7764
(Eptatretus burgeri) [
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PIIDQGPLPTLTDGDKKAINKIWPKIYKEYEQYSLNILLRFLKCFPQAQA
SFPKFSTKKSNLEQDPEVKHQAVVIFNKVNEIINSMDNQEEIIKSLKDLS
QKHKTVFKVDSIWFKELSSIFVSTIDGGAEFEKLFSIICILLRSAY
Ligand information
Ligand ID
HEM
InChI
InChI=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-;
InChIKey
KABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.6
Cc1c2n3c(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 3.385
CC1=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 12.01
C=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
Formula
C34 H32 Fe N4 O4
Name
PROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBank
DB18267
ZINC
PDB chain
1it3 Chain B Residue 347 [
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Receptor-Ligand Complex Structure
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PDB
1it3
Crystal structures of deoxy- and carbonmonoxyhemoglobin F1 from the hagfish Eptatretus burgeri
Resolution
2.1 Å
Binding residue
(original residue number in PDB)
S251 F252 K254 Q271 V274 H303 F307 V309 W313 F314 L317 L342
Binding residue
(residue number reindexed from 1)
S51 F52 K54 Q71 V74 H103 F107 V109 W113 F114 L117 L142
Annotation score
4
Enzymatic activity
Enzyme Commision number
?
Gene Ontology
Molecular Function
GO:0005344
oxygen carrier activity
GO:0005506
iron ion binding
GO:0016491
oxidoreductase activity
GO:0019825
oxygen binding
GO:0020037
heme binding
GO:0046872
metal ion binding
Biological Process
GO:0015671
oxygen transport
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Molecular Function
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Biological Process
External links
PDB
RCSB:1it3
,
PDBe:1it3
,
PDBj:1it3
PDBsum
1it3
PubMed
11923284
UniProt
Q7SID0
|GLBF1_EPTBU Globin-F1
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