Structure of PDB 5ph1 Chain A Binding Site BS02

Receptor Information
>5ph1 Chain A (length=331) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQNPNCNIMIFHPTKEEFNDFDKYIAYMESQGAHRAGLAKIIPPKEWKAR
ETYDNISEILIATPLQQVASGRAGVFTQYHKKKKAMTVGEYRHLANSKKY
QTPPHQNFEDLERKYWKNRIYNSPIYGADISGSLFDENTKQWNLGHLGTI
QDLLEKECGVVIEGVNTPYLYFGMWKTTFAWHTEDMDLYSINYLHLGEPK
TWYVVPPEHGQRLERLARELFPGSSRGCGAFLRHKVALISPTVLKENGIP
FNRITQEAGEFMVTFPYGYHAGFNHGFNCAEAINFATPRWIDYGKMASQC
SCGEARVTFSMDAFVRILQPERYDLWKRGQD
Ligand information
Ligand IDFBB
InChIInChI=1S/C7H5FN2S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10)
InChIKeyCJLUXPZQUXVJNF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc2c(cc1F)sc(n2)N
CACTVS 3.370Nc1sc2cc(F)ccc2n1
ACDLabs 12.01Fc1ccc2nc(sc2c1)N
FormulaC7 H5 F N2 S
Name6-fluoro-1,3-benzothiazol-2-amine
ChEMBLCHEMBL98406
DrugBank
ZINCZINC000017744334
PDB chain5ph1 Chain A Residue 415 [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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PDB5ph1 A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Resolution1.249 Å
Binding residue
(original residue number in PDB)		Q309 C310 S311 V325 R332 Y333 W336 K337 Q340
Binding residue
(residue number reindexed from 1)		Q299 C300 S301 V315 R322 Y323 W326 K327 Q330
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G174 Y181 H192 E194 H280 A292
Catalytic site (residue number reindexed from 1) G164 Y171 H182 E184 H270 A282
Enzyme Commision number 1.14.11.66: [histone H3]-trimethyl-L-lysine(9) demethylase.
External links
PDB RCSB:5ph1, PDBe:5ph1, PDBj:5ph1
PDBsum5ph1
PubMed28436492
UniProtQ6B0I6|KDM4D_HUMAN Lysine-specific demethylase 4D (Gene Name=KDM4D)

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