Structure of PDB 5phm Chain A Binding Site BS03

Receptor Information
>5phm 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 IDIEJ
InChIInChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
InChIKeyYCMLQMDWSXFTIF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ccccc1S(=O)(=O)N
CACTVS 3.385Cc1ccccc1[S](N)(=O)=O
ACDLabs 12.01O=S(=O)(N)c1ccccc1C
FormulaC7 H9 N O2 S
NameO-TOLUENESULFONAMIDE
ChEMBLCHEMBL176892
DrugBank
ZINCZINC000002567980
PDB chain5phm Chain A Residue 418 [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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PDB5phm A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Resolution1.398 Å
Binding residue
(original residue number in PDB)		K255 I259 P260 F261
Binding residue
(residue number reindexed from 1)		K245 I249 P250 F251
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:5phm, PDBe:5phm, PDBj:5phm
PDBsum5phm
PubMed28436492
UniProtQ6B0I6|KDM4D_HUMAN Lysine-specific demethylase 4D (Gene Name=KDM4D)

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