Structure of PDB 2d5z Chain D Binding Site BS01

Receptor Information
>2d5z Chain D (length=145) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTP
DAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDPE
NFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH
Ligand information
Ligand IDL35
InChIInChI=1S/C17H16Cl2N2O4/c1-17(2,15(22)23)25-14-5-3-12(4-6-14)20-16(24)21-13-8-10(18)7-11(19)9-13/h3-9H,1-2H3,(H,22,23)(H2,20,21,24)
InChIKeyOYJPTSMWFKGZJM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)(Oc1ccc(NC(=O)Nc2cc(Cl)cc(Cl)c2)cc1)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)(C(=O)O)Oc1ccc(cc1)NC(=O)Nc2cc(cc(c2)Cl)Cl
ACDLabs 10.04Clc2cc(NC(=O)Nc1ccc(OC(C(=O)O)(C)C)cc1)cc(Cl)c2
FormulaC17 H16 Cl2 N2 O4
Name2-[4-({[(3,5-DICHLOROPHENYL)AMINO]CARBONYL}AMINO)PHENOXY]-2-METHYLPROPANOIC ACID
ChEMBLCHEMBL76029
DrugBankDB08077
ZINCZINC000003646141
PDB chain2d5z Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2d5z R-state haemoglobin with low oxygen affinity: crystal structures of deoxy human and carbonmonoxy horse haemoglobin bound to the effector molecule L35
Resolution1.45 Å
Binding residue
(original residue number in PDB)		W37 N108
Binding residue
(residue number reindexed from 1)		W36 N107
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004601 peroxidase activity
GO:0005344 oxygen carrier activity
GO:0005515 protein binding
GO:0019825 oxygen binding
GO:0020037 heme binding
GO:0030492 hemoglobin binding
GO:0031720 haptoglobin binding
GO:0031721 hemoglobin alpha binding
GO:0043177 organic acid binding
GO:0046872 metal ion binding
Biological Process
GO:0008217 regulation of blood pressure
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:0045429 positive regulation of nitric oxide biosynthetic process
GO:0070293 renal absorption
GO:0070527 platelet aggregation
GO:0097746 blood vessel diameter maintenance
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005829 cytosol
GO:0005833 hemoglobin complex
GO:0031838 haptoglobin-hemoglobin complex
GO:0070062 extracellular exosome
GO:0071682 endocytic vesicle lumen
GO:0072562 blood microparticle
GO:1904724 tertiary granule lumen
GO:1904813 ficolin-1-rich granule lumen

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2d5z, PDBe:2d5z, PDBj:2d5z
PDBsum2d5z
PubMed16403522
UniProtP68871|HBB_HUMAN Hemoglobin subunit beta (Gene Name=HBB)

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