Structure of PDB 1h9z Chain A Binding Site BS01

Receptor Information
>1h9z Chain A (length=582) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HKSEVAHRFKDLGEENFKALVLIAFAQYLQQCPFEDHVKLVNEVTEFAKT
CVADESAENCDKSLHTLFGDKLCTVATLRETYGEMADCCAKQEPERNECF
LQHKDDNPNLPRLVRPEVDVMCTAFHDNEETFLKKYLYEIARRHPYFYAP
ELLFFAKRYKAAFTECCQAADKAACLLPKLDELRDEGKASSAKQRLKCAS
LQKFGERAFKAWAVARLSQRFPKAEFAEVSKLVTDLTKVHTECCHGDLLE
CADDRADLAKYICENQDSISSKLKECCEKPLLEKSHCIAEVENDEMPADL
PSLAADFVESKDVCKNYAEAKDVFLGMFLYEYARRHPDYSVVLLLRLAKT
YETTLEKCCAAADPHECYAKVFDEFKPLVEEPQNLIKQNCELFEQLGEYK
FQNALLVRYTKKVPQVSTPTLVEVSRNLGKVGSKCCKHPEAKRMPCAEDY
LSVVLNQLCVLHEKTPVSDRVTKCCTESLVNRRPCFSALEVDETYVPKEF
NAETFTFHADICTLSEKERQIKKQTALVELVKHKPKATKEQLKAVMDDFA
AFVEKCCKADDKETCFAEEGKKLVAASQAALG
Ligand information
Ligand IDRWF
InChIInChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/t15-/m1/s1
InChIKeyPJVWKTKQMONHTI-OAHLLOKOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)C[C@H](c1ccccc1)C2=C(c3ccccc3OC2=O)O
CACTVS 3.341CC(=O)C[C@H](c1ccccc1)C2=C(O)c3ccccc3OC2=O
CACTVS 3.341CC(=O)C[CH](c1ccccc1)C2=C(O)c3ccccc3OC2=O
OpenEye OEToolkits 1.5.0CC(=O)CC(c1ccccc1)C2=C(c3ccccc3OC2=O)O
ACDLabs 10.04O=C(C)CC(C1=C(O)c2c(OC1=O)cccc2)c3ccccc3
FormulaC19 H16 O4
NameR-WARFARIN
ChEMBLCHEMBL251073
DrugBankDB08496
ZINCZINC000084589076
PDB chain1h9z Chain A Residue 3001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1h9z Crystal Structure Analysis of Warfarin Binding to Human Serum Albumin: Anatomy of Drug Site I
Resolution2.5 Å
Binding residue
(original residue number in PDB)		W214 A215 R222 L238 H242 A291
Binding residue
(residue number reindexed from 1)		W212 A213 R220 L236 H240 A289
Annotation score1
Binding affinityMOAD: Kd=3.8uM
PDBbind-CN: -logKd/Ki=5.42,Kd=3.8uM
BindingDB: Kd=1.2E4nM
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:1h9z, PDBe:1h9z, PDBj:1h9z
PDBsum1h9z
PubMed11285262
UniProtP02768|ALBU_HUMAN Albumin (Gene Name=ALB)

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