Structure of PDB 3a73 Chain A Binding Site BS01

Receptor Information
>3a73 Chain A (length=576) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AHKSEVAHRFKDLGEENFKALVLIAFAQYLQQCPFEDHVKLVNEVTEFAK
TCVADESAENCDKSLHTLFGDKLCTVATLRETYGEMADCCAKQEPERNEC
FLQHKDDNPNLPRLVRPEVDVMCTAFHDNEETFLKKYLYEIARRHPYFYA
PELLFFAKRYKAAFTECCQAADKAACLLPKLDELRDEGKASSAKQRLKCA
SLQKFGERAFKAWAVARLSQRFPKAEFAEVSKLVTDLTKVHTECCHGDLL
ECADDRADLAKYICENQDSISSKLKECCEKPLLEKSHCIAEVENDEMPAD
LPSLAADFVESKDVCKNYAEAKDVFLGMFLYEYARRHPDYSVVLLLRLAK
TYETTLEKCCAAADPHECYAKVFDEFKPLVEEPQNLIKQNCELFEQLGEY
KFQNALLVRYTKKVPQVSTPTLVEVSRNLGKVGSKCCKHPEAKRMPCAED
YLSVVLNQLCVLHEKTPVSDRVTKCCTESLVNRRPCFSALEVDETYVPKE
FNAETFTFHADICTLSEKERQIKKQTALVELVKHKPKATKEQLKAVMDDF
AAFVEKCCCFAEEGKKLVAASQAALG
Ligand information
Ligand IDPJ2
InChIInChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/b7-4-,18-14-/t16-,17-/m0/s1
InChIKeyTUXFWOHFPFBNEJ-WHYHPIPXSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CCCCC[C@H](O)C\C=C/1[C@@H](C\C=C/CCCC(O)=O)C=CC/1=O
OpenEye OEToolkits 1.7.0CCCCCC(CC=C1C(C=CC1=O)CC=CCCCC(=O)O)O
OpenEye OEToolkits 1.7.0CCCCC[C@@H](C/C=C\1/[C@H](C=CC1=O)C/C=C\CCCC(=O)O)O
CACTVS 3.352CCCCC[CH](O)CC=C1[CH](CC=CCCCC(O)=O)C=CC1=O
ACDLabs 11.02O=C(O)CCC/C=C\CC1C=CC(=O)\C1=C/CC(O)CCCCC
FormulaC20 H30 O4
Name(5Z,12Z,15S)-15-hydroxy-11-oxoprosta-5,9,12-trien-1-oic acid;
delta12-prostaglandine J2
ChEMBL
DrugBank
ZINCZINC000100612358
PDB chain3a73 Chain A Residue 1011 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3a73 Delta12-prostaglandin J2 as a product and ligand of human serum albumin: formation of an unusual covalent adduct at His146.
Resolution2.19 Å
Binding residue
(original residue number in PDB)		M123 Y138 I142 A158 Y161 F165
Binding residue
(residue number reindexed from 1)		M122 Y137 I141 A157 Y160 F164
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.38,Kd=420uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0005504 fatty acid binding
GO:0005507 copper ion binding
GO:0005515 protein binding
GO:0008289 lipid binding
GO:0015643 toxic substance binding
GO:0016209 antioxidant activity
GO:0019825 oxygen binding
GO:0030170 pyridoxal phosphate binding
GO:0042802 identical protein binding
GO:0046872 metal ion binding
GO:0051087 protein-folding chaperone binding
GO:0140272 exogenous protein binding
GO:1903981 enterobactin binding
Biological Process
GO:0009267 cellular response to starvation
GO:0051902 negative regulation of mitochondrial depolarization
GO:0072732 cellular response to calcium ion starvation
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005783 endoplasmic reticulum
GO:0005788 endoplasmic reticulum lumen
GO:0005794 Golgi apparatus
GO:0031093 platelet alpha granule lumen
GO:0032991 protein-containing complex
GO:0070062 extracellular exosome
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:3a73, PDBe:3a73, PDBj:3a73
PDBsum3a73
PubMed20014793
UniProtP02768|ALBU_HUMAN Albumin (Gene Name=ALB)

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