Structure of PDB 5phl Chain A Binding Site BS02

Receptor Information
>5phl 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 ID2HQ
InChIInChI=1S/C8H4ClNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)
InChIKeyXHDJYQWGFIBCEP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Clc1ccc2NC(=O)C(=O)c2c1
OpenEye OEToolkits 1.7.6c1cc2c(cc1Cl)C(=O)C(=O)N2
ACDLabs 12.01Clc1cc2c(cc1)NC(=O)C2=O
FormulaC8 H4 Cl N O2
Name5-chloro-1H-indole-2,3-dione
ChEMBLCHEMBL327012
DrugBank
ZINCZINC000001722141
PDB chain5phl Chain A Residue 417 [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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PDB5phl A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Resolution1.141 Å
Binding residue
(original residue number in PDB)		C310 S311 R316 V325 W336 K337 Q340
Binding residue
(residue number reindexed from 1)		C300 S301 R306 V315 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:5phl, PDBe:5phl, PDBj:5phl
PDBsum5phl
PubMed28436492
UniProtQ6B0I6|KDM4D_HUMAN Lysine-specific demethylase 4D (Gene Name=KDM4D)

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