Structure of PDB 8bw4 Chain A Binding Site BS01

Receptor Information
>8bw4 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 IDY3S
InChIInChI=1S/C18H20FN3O3S/c1-12-11-21(17(23)16-15(19)7-10-26-16)8-9-22(12)18(24)20-13-3-5-14(25-2)6-4-13/h3-7,10,12H,8-9,11H2,1-2H3,(H,20,24)/t12-/m1/s1
InChIKeyIFZPOZKASMLFRK-GFCCVEGCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CN(CCN1C(=O)Nc2ccc(cc2)OC)C(=O)c3c(ccs3)F
CACTVS 3.385COc1ccc(NC(=O)N2CCN(C[CH]2C)C(=O)c3sccc3F)cc1
OpenEye OEToolkits 2.0.7C[C@@H]1CN(CCN1C(=O)Nc2ccc(cc2)OC)C(=O)c3c(ccs3)F
CACTVS 3.385COc1ccc(NC(=O)N2CCN(C[C@H]2C)C(=O)c3sccc3F)cc1
FormulaC18 H20 F N3 O3 S
Name(2R)-4-(3-fluoranylthiophen-2-yl)carbonyl-N-(4-methoxyphenyl)-2-methyl-piperazine-1-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8bw4 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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PDB8bw4 PanDDA analysis -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative
Resolution1.55 Å
Binding residue
(original residue number in PDB)		P1340 F1341 V1345 Y1350 Y1353 M1361 S1392 Y1395 I1403
Binding residue
(residue number reindexed from 1)		P25 F26 V30 Y35 Y38 M46 S77 Y80 I88
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:8bw4, PDBe:8bw4, PDBj:8bw4
PDBsum8bw4
PubMed
UniProtQ8WWQ0|PHIP_HUMAN PH-interacting protein (Gene Name=PHIP)

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