Structure of PDB 7fvl Chain A Binding Site BS01

Receptor Information
>7fvl Chain A (length=121) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SYDIQAWKKQCEELLNLIFQCEDSEPFRQPVDLLEYPDYRDIIDTPMDFA
TVRETLEAGNYESPMELCKDVRLIFSNSKAYTPSKRSRIYSMSLRLSAFF
EEHISSVLSDYKSALRFHKRN
Ligand information
Ligand IDZP0
InChIInChI=1S/C19H27N3O5/c1-19(2)13-26-16(12-27-19)11-20-18(25)22-8-6-21(7-9-22)17(24)14-4-3-5-15(23)10-14/h3-5,10,16,23H,6-9,11-13H2,1-2H3,(H,20,25)/t16-/m0/s1
InChIKeyZRUCPOGUOWXAIC-INIZCTEOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC1(C)CO[C@@H](CNC(=O)N2CCN(CC2)C(=O)c3cccc(O)c3)CO1
CACTVS 3.385CC1(C)CO[CH](CNC(=O)N2CCN(CC2)C(=O)c3cccc(O)c3)CO1
OpenEye OEToolkits 2.0.7CC1(COC(CO1)CNC(=O)N2CCN(CC2)C(=O)c3cccc(c3)O)C
ACDLabs 12.01Oc1cccc(c1)C(=O)N1CCN(CC1)C(=O)NCC1OCC(C)(C)OC1
OpenEye OEToolkits 2.0.7CC1(CO[C@H](CO1)CNC(=O)N2CCN(CC2)C(=O)c3cccc(c3)O)C
FormulaC19 H27 N3 O5
NameN-{[(2S)-5,5-dimethyl-1,4-dioxan-2-yl]methyl}-4-(3-hydroxybenzoyl)piperazine-1-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7fvl 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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PDB7fvl PanDDA analysis group deposition
Resolution1.15 Å
Binding residue
(original residue number in PDB)		P1340 F1341 Q1343 V1345 Y1350 Y1353 M1361 I1403
Binding residue
(residue number reindexed from 1)		P26 F27 Q29 V31 Y36 Y39 M47 I89
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7fvl, PDBe:7fvl, PDBj:7fvl
PDBsum7fvl
PubMed
UniProtQ8WWQ0|PHIP_HUMAN PH-interacting protein (Gene Name=PHIP)

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