Structure of PDB 3a73 Chain B Binding Site BS01

Receptor Information
>3a73 Chain B (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 B 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)		R117 M123 Y138 I142 A158 Y161
Binding residue
(residue number reindexed from 1)		R116 M122 Y137 I141 A157 Y160
Annotation score1
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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