Structure of PDB 6rq7 Chain B Binding Site BS03

Receptor Information
>6rq7 Chain B (length=479) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STQKFIEDNIEYITIIAFAQYVQEATFEEMEKLVKDMVEYKDRCMADKTL
PECSKLPNNVLQEKICAMEGLPQKHNFSHCCSKVDAQRRLCFFYNKKSDV
GFLPPFLNHFLYEVARRNPFVFAPTLLTVAVHFEEVAKPVTQYLKAFSSY
QKHVCGALLKFGTKVVHFIYIAILSQKFPKIEFKELISLVEDVSSNYDGC
CEGDVVQCIRDTSKVMNHICSKQDSISSKIKECCEKKIPERGQCIINSNK
DDRPKDLEGKFTDSENVCQERDADPDTFFAKFTFEYSRRHPDLSIPELLR
IVQIYKDLLRNCCNTENPPGCYRYAEDKFNETTEKSLKMVQQECKHFQNL
GKDGLKYHYLIRLTKIAPQLSTEELVSLGEKMVTAFTTCCTLSEEFACVD
NLADLVFGELCGVNENRTINPAVDHCCKTNFAFRRPCFESLKADKTYVPP
PFSELQRKTDRFLVNLVKLKHELTDEELQ
Ligand information
Ligand IDDO3
InChIInChI=1S/C17H32N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t14-/m1/s1
InChIKeyIQUHNCOJRJBMSU-CQSZACIVSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[CH](O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O
ACDLabs 10.04O=C(O)CN1CCN(CCN(CCN(CC(O)C)CC1)CC(=O)O)CC(=O)O
OpenEye OEToolkits 1.5.0CC(CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)O
OpenEye OEToolkits 1.5.0C[C@H](CN1CC[N@](CCN(CC[N@](CC1)CC(=O)O)CC(=O)O)CC(=O)O)O
CACTVS 3.341C[C@@H](O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O
FormulaC17 H32 N4 O7
Name10-((2R)-2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODECANE 1,4,7-TRIACETIC ACID
ChEMBL
DrugBank
ZINCZINC000022016976
PDB chain6rq7 Chain B Residue 810 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6rq7 Controlled dehydration, structural flexibility and gadolinium MRI contrast compound binding in the human plasma glycoprotein afamin.
Resolution2.69 Å
Binding residue
(original residue number in PDB)		D358 F484
Binding residue
(residue number reindexed from 1)		D307 F433
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008431 vitamin E binding
Biological Process
GO:0015031 protein transport
GO:0050821 protein stabilization
GO:0051180 vitamin transport
GO:0071693 protein transport within extracellular region
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005737 cytoplasm
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:6rq7, PDBe:6rq7, PDBj:6rq7
PDBsum6rq7
PubMed31793901
UniProtP43652|AFAM_HUMAN Afamin (Gene Name=AFM)

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