Structure of PDB 7fvj Chain A Binding Site BS01

Receptor Information
>7fvj Chain A (length=120) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SYDIQAWKKQCEELLNLIFQCEDSEPFRQPVDLLEYPDYRDIIDTPMDFA
TVRETLEAGNYESPMELCKDVRLIFSNSKAYTPSKRSRIYSMSLRLSAFF
EEHISSVLSDYKSALRFHKR
Ligand information
Ligand IDZOK
InChIInChI=1S/C13H16F3N3O3/c1-9-7-18(11(20)10-3-2-6-22-10)4-5-19(9)12(21)17-8-13(14,15)16/h2-3,6,9H,4-5,7-8H2,1H3,(H,17,21)/t9-/m0/s1
InChIKeyZYLVNONXIHUQRE-VIFPVBQESA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@@H]1CN(CCN1C(=O)NCC(F)(F)F)C(=O)c2occc2
OpenEye OEToolkits 2.0.7C[C@@H]1CN(CCN1C(=O)NCC(F)(F)F)C(=O)c2ccco2
CACTVS 3.385C[CH]1CN(CCN1C(=O)NCC(F)(F)F)C(=O)c2occc2
OpenEye OEToolkits 2.0.7CC1CN(CCN1C(=O)NCC(F)(F)F)C(=O)c2ccco2
ACDLabs 12.01O=C(N1CCN(C(=O)NCC(F)(F)F)C(C)C1)c1ccco1
FormulaC13 H16 F3 N3 O3
Name(2S)-4-(furan-2-carbonyl)-2-methyl-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7fvj Chain A Residue 1901 [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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PDB7fvj PanDDA analysis group deposition
Resolution1.19 Å
Binding residue
(original residue number in PDB)		P1340 Q1343 V1345 Y1350 S1392 Y1395 I1403
Binding residue
(residue number reindexed from 1)		P26 Q29 V31 Y36 S78 Y81 I89
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7fvj, PDBe:7fvj, PDBj:7fvj
PDBsum7fvj
PubMed
UniProtQ8WWQ0|PHIP_HUMAN PH-interacting protein (Gene Name=PHIP)

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