Structure of PDB 2r4z Chain B Binding Site BS01
Receptor Information
>2r4z Chain B (length=146) [
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PSVYDAAAQLTADVKKDLRDSWKVWGSDKKGNGVALMTTLFADNQETIGY
FKRLGDVSQGMANDKLRGHSITLMYALQNFIDQLDNPDDLVCVVEKFAVN
HITRKISAAEFGKINGPIKKVLASKNFGDKYANAWAKLVAVVQAAL
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
2r4z Chain B Residue 147 [
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Receptor-Ligand Complex Structure
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PDB
2r4z
Ligand Migration and Binding in the Dimeric Hemoglobin of Scapharca inaequivalvis
Resolution
1.6 Å
Binding residue
(original residue number in PDB)
Y50 F51 R53 H69 L73 L77 N100 H101 R104 E110 F111 I114
Binding residue
(residue number reindexed from 1)
Y50 F51 R53 H69 L73 L77 N100 H101 R104 E110 F111 I114
Annotation score
4
Enzymatic activity
Enzyme Commision number
?
Gene Ontology
Molecular Function
GO:0005344
oxygen carrier activity
GO:0019825
oxygen binding
GO:0020037
heme binding
GO:0042802
identical protein binding
GO:0046872
metal ion binding
Biological Process
GO:0001666
response to hypoxia
GO:0015671
oxygen transport
Cellular Component
GO:0005737
cytoplasm
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Cellular Component
External links
PDB
RCSB:2r4z
,
PDBe:2r4z
,
PDBj:2r4z
PDBsum
2r4z
PubMed
18001141
UniProt
P02213
|GLB1_ANAIN Globin-1
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