Structure of PDB 4bis Chain B Binding Site BS02

Receptor Information
>4bis Chain B (length=348) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRA
SYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYC
TPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTIL
DLVEKESGITIEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKS
WYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPF
DKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCS
CRKDMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEFLK
Ligand information
Ligand ID8HQ
InChIInChI=1S/C10H7NO3/c12-8-3-1-2-6-7(10(13)14)4-5-11-9(6)8/h1-5,12H,(H,13,14)
InChIKeyKPTUKANGPPVLMD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1ccnc2c(O)cccc12
ACDLabs 12.01O=C(O)c1c2cccc(O)c2ncc1
OpenEye OEToolkits 1.9.2c1cc2c(ccnc2c(c1)O)C(=O)O
FormulaC10 H7 N O3
Name8-hydroxyquinoline-4-carboxylic acid
ChEMBLCHEMBL1435274
DrugBank
ZINCZINC000001710266
PDB chain4bis Chain B Residue 601 [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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PDB4bis 5-Carboxy-8-hydroxyquinoline is a Broad Spectrum 2-Oxoglutarate Oxygenase Inhibitor which Causes Iron Translocation.
Resolution2.493 Å
Binding residue
(original residue number in PDB)		Y132 Y177 F185 H188 E190 K206 W208 K241
Binding residue
(residue number reindexed from 1)		Y125 Y170 F178 H181 E183 K199 W201 K234
Annotation score1
Binding affinityBindingDB: IC50=1700nM
Enzymatic activity
Catalytic site (original residue number in PDB) G170 Y177 H188 E190 H276 S288
Catalytic site (residue number reindexed from 1) G163 Y170 H181 E183 H269 S281
Enzyme Commision number 1.14.11.66: [histone H3]-trimethyl-L-lysine(9) demethylase.
1.14.11.69: [histone H3]-trimethyl-L-lysine(36) demethylase.
External links
PDB RCSB:4bis, PDBe:4bis, PDBj:4bis
PDBsum4bis
PubMed26682036
UniProtO75164|KDM4A_HUMAN Lysine-specific demethylase 4A (Gene Name=KDM4A)

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