Structure of PDB 1a0z Chain A Binding Site BS01

Receptor Information

>1a0z Chain A (length=141) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSH
GSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKL
LSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR

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

PDB chain

1a0z Chain A Residue 142 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1a0z High-resolution crystal structures of human hemoglobin with mutations at tryptophan 37beta: structural basis for a high-affinity T-state,.
Resolution	2.0 Å
Binding residue (original residue number in PDB)	F43 H45 H58 K61 L83 H87 L91 V93 N97 F98 L136
Binding residue (residue number reindexed from 1)	F43 H45 H58 K61 L83 H87 L91 V93 N97 F98 L136
Annotation score	4

Enzymatic activity

Enzyme Commision number

Gene Ontology

	Molecular Function
GO:0004601	peroxidase activity
GO:0005344	oxygen carrier activity
GO:0005506	iron ion binding
GO:0005515	protein binding
GO:0019825	oxygen binding
GO:0020037	heme binding
GO:0031720	haptoglobin binding
GO:0043177	organic acid binding
GO:0046872	metal ion binding

	Biological Process
GO:0015670	carbon dioxide transport
GO:0015671	oxygen transport
GO:0030185	nitric oxide transport
GO:0042542	response to hydrogen peroxide
GO:0042744	hydrogen peroxide catabolic process
GO:0098869	cellular oxidant detoxification

	Cellular Component
GO:0005576	extracellular region
GO:0005615	extracellular space
GO:0005829	cytosol
GO:0005833	hemoglobin complex
GO:0016020	membrane
GO:0031838	haptoglobin-hemoglobin complex
GO:0070062	extracellular exosome
GO:0071682	endocytic vesicle lumen
GO:0072562	blood microparticle

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Molecular Function

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Biological Process

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Cellular Component

External links

PDB	RCSB:1a0z, PDBe:1a0z, PDBj:1a0z
PDBsum	1a0z
PubMed	9521756
UniProt	P69905\|HBA_HUMAN Hemoglobin subunit alpha (Gene Name=HBA1)

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