Structure of PDB 4e99 Chain A Binding Site BS01

Receptor Information
>4e99 Chain A (length=554) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEVAHRFKDLGEENFKALVLIAFAQYLQQCPFEDHVKLVNEVTEFAKTCV
ADESAENCDKSLHTLFGDKLCTCCAKQEPERNECFLQHKDDNPNLPRLVR
PEVDVMCTAFHDNEETFLKKYLYEIARRHPYFYAPELLFFAKRYKAAFTE
CCQAADKAACLLPKLDELRDEGKASSAKQRLKCASLQKFGERAFKAWAVA
RLSQRFPKAEFAEVSKLVTDLTKVHTECCHGDLLECADDRADLAKYICEN
QDSISSKLKECCEKPLLEKSHCIAEVENDEMPADLPSLAADFVESKDVCK
NYAEAKDVFLGMFLYEYARRHPDYSVVLLLRLAKTYETTLEKCCAAADPH
ECYAKVFDEFKPLVEEPQNLIKQNCELFEQLGEYKFQNALLVRYTKKVPQ
VSTPTLVEVSRNLGKVGSKCCKHPEAKRMPCAEDYLSVVLNQLCVLHEKT
PVSDRVTKCCTESLVNRRPCFSALEVDETYVPKEFNAETFTFHADICTLS
EKERQIKKQTALVELVKHKPKATKEQLKAVMDDFAAFVEKCCKADDKETC
FAEE
Ligand information
Ligand IDP8S
InChIInChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)
InChIKeyYFSUTJLHUFNCNZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
OpenEye OEToolkits 1.7.6C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F
ACDLabs 12.01FC(F)(C(F)(F)S(=O)(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
FormulaC8 H F17 O3 S
Nameheptadecafluoro-1-octanesulfonic acid;
perfluorooctane sulfonate
ChEMBLCHEMBL1876554
DrugBank
ZINCZINC000038141428
PDB chain4e99 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4e99 Structural evidence of perfluorooctane sulfonate transport by human serum albumin
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L387 I388 N391 C392 F403 L407 R410 Y411 K414 L430 V433 G434 C438 L453 F488 S489
Binding residue
(residue number reindexed from 1)		L370 I371 N374 C375 F386 L390 R393 Y394 K397 L413 V416 G417 C421 L436 F471 S472
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:4e99, PDBe:4e99, PDBj:4e99
PDBsum4e99
PubMed22482699
UniProtP02768|ALBU_HUMAN Albumin (Gene Name=ALB)

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