Structure of PDB 1nwi Chain B Binding Site BS01
Receptor Information
>1nwi Chain B (length=145) [
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SVYDAAAQLTADVKKDLRDSWKVIGSDKKGNGVALMTTLFADNQETIGYF
KRLGNVSQGMANDKLRGHSITLMYALQNFIDQLDNPDDLVCVVEKFAVNH
ITRKISAAEFGKINGPIKKVLASKNFGDKYANAWAKLVAVVQAAL
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
1nwi Chain B Residue 147 [
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Receptor-Ligand Complex Structure
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PDB
1nwi
Ligand-linked structural transitions in crystals of a cooperative dimeric hemoglobin.
Resolution
2.5 Å
Binding residue
(original residue number in PDB)
F51 R53 H69 L73 F97 N100 H101 R104 F111
Binding residue
(residue number reindexed from 1)
F50 R52 H68 L72 F96 N99 H100 R103 F110
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:1nwi
,
PDBe:1nwi
,
PDBj:1nwi
PDBsum
1nwi
PubMed
12705827
UniProt
P02213
|GLB1_ANAIN Globin-1
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