Structure of PDB 5rkm Chain A Binding Site BS01

Receptor Information
>5rkm Chain A (length=119) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YDIQAWKKQCEELLNLIFQCEDSEPFRQPVDLLEYPDYRDIIDTPMDFAT
VRETLEAGNYESPMELCKDVRLIFSNSKAYTPSKRSRIYSMSLRLSAFFE
EHISSVLSDYKSALRFHKR
Ligand information
Ligand IDO0V
InChIInChI=1S/C9H13FN2O/c1-7(6-13)12(2)9-8(10)4-3-5-11-9/h3-5,7,13H,6H2,1-2H3/t7-/m0/s1
InChIKeyFOQPKOCSXTYZBW-ZETCQYMHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(CO)N(C)c1c(cccn1)F
ACDLabs 12.01n1c(N(C(C)CO)C)c(ccc1)F
OpenEye OEToolkits 2.0.6C[C@@H](CO)N(C)c1c(cccn1)F
CACTVS 3.385C[CH](CO)N(C)c1ncccc1F
CACTVS 3.385C[C@@H](CO)N(C)c1ncccc1F
FormulaC9 H13 F N2 O
Name(2S)-2-[(3-fluoropyridin-2-yl)(methyl)amino]propan-1-ol
ChEMBL
DrugBank
ZINCZINC000159000310
PDB chain5rkm Chain A Residue 1501 [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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PDB5rkm PanDDA analysis group deposition of ground-state model
Resolution1.28 Å
Binding residue
(original residue number in PDB)		F1341 V1345 Y1350 Y1353 S1392 T1396 I1403
Binding residue
(residue number reindexed from 1)		F26 V30 Y35 Y38 S77 T81 I88
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5rkm, PDBe:5rkm, PDBj:5rkm
PDBsum5rkm
PubMed
UniProtQ8WWQ0|PHIP_HUMAN PH-interacting protein (Gene Name=PHIP)

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