Structure of PDB 3kq0 Chain A Binding Site BS01

Receptor Information
>3kq0 Chain A (length=175) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QIPLCANLVPVPITNATLDQITGKWFYIASAFRNEEYNKSVQEIQATFFY
FTPNKTEDTIFLREYQTRQDQCIYNTTYLNVQRENGTISRYVGGQEHFAH
LLILRDTKTYMLAFDVNDEKNWGLSVYADKPETTKEQLGEFYEALDCLRI
PKSDVVYTDWKKDKCEPLEKQHEKE
Ligand information
Ligand IDJIM
InChIInChI=1S/C5H10O4/c1-4(7)9-3-5(8)2-6/h5-6,8H,2-3H2,1H3/t5-/m1/s1
InChIKeyKMZHZAAOEWVPSE-RXMQYKEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(=O)OCC(CO)O
OpenEye OEToolkits 1.7.0CC(=O)OC[C@@H](CO)O
CACTVS 3.352CC(=O)OC[C@H](O)CO
CACTVS 3.352CC(=O)OC[CH](O)CO
FormulaC5 H10 O4
Name(2R)-2,3-dihydroxypropyl acetate;
(1R)-1-glycerol acetate
ChEMBL
DrugBank
ZINCZINC000002015933
PDB chain3kq0 Chain A Residue 193 [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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PDB3kq0 The 1.8-A crystal structure of alpha1-acid glycoprotein (Orosomucoid) solved by UV RIP reveals the broad drug-binding activity of this human plasma lipocalin.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		S89 R90 F114
Binding residue
(residue number reindexed from 1)		S89 R90 F114
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
Biological Process
GO:0002682 regulation of immune system process
GO:0006953 acute-phase response
GO:0006954 inflammatory response
GO:0032715 negative regulation of interleukin-6 production
GO:0032720 negative regulation of tumor necrosis factor production
GO:0032731 positive regulation of interleukin-1 beta production
GO:0032732 positive regulation of interleukin-1 production
GO:0032760 positive regulation of tumor necrosis factor production
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0031093 platelet alpha granule lumen
GO:0035580 specific granule lumen
GO:0062023 collagen-containing extracellular matrix
GO:0070062 extracellular exosome
GO:0072562 blood microparticle
GO:1904724 tertiary granule lumen

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3kq0, PDBe:3kq0, PDBj:3kq0
PDBsum3kq0
PubMed18823996
UniProtP02763|A1AG1_HUMAN Alpha-1-acid glycoprotein 1 (Gene Name=ORM1)

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