Structure of PDB 6h51 Chain A

Receptor sequence
>6h51A (length=452) Species: 9606 (Homo sapiens) [Search protein sequence]
SMFLPPPECPVFEPSWEEFADPFAFIHKIRPIAEQTGICKVRPPPDWQPP
FACDVDKLHFTPRIQRLNELEAQTRARDYTLRTFGEMADAFKSDYFNMPV
HMVPTELVEKEFWRLVSTIEEDVTVEYGADIASKEFGSGFPVRDGIKLSP
EEEEYLDSGWNLNNMPVMEQSVLAHITADICGMKLPWLYVGMCFSSFCWH
IEDHWSYSINYLHWGEPKTWYGVPGYAAEQLENVMKKLAPELFVDLLHQL
VTIMNPNTLMTHEVPVYRTNQCAGEFVITFPRAYHSGFNQGFNFAEAVNF
CTVDWLPLGRQCVEHYRLLHRYCVFSHDEMICKMASKADVLDVVVASTVQ
KDMAIMIEDEKALRETVRKLGVIDSERMDFELLPDDERQCVKCKTTCFMS
AISCSCKPGLLVCLHHVKELCSCPPYKYKLRYRYTLDDLYPMMNALKLRA
ES
3D structure
PDB6h51 C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
ChainA
Resolution2.21 Å
3D
structure
Catalytic site residues are labeled in the structure
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Enzymatic activity
Catalytic site (original residue number in PDB) G481 Y488 H499 E501 H587 A599
Catalytic site (residue number reindexed from 1) G182 Y189 H200 E202 H285 A297
Enzyme Commision number 1.14.11.67: [histone H3]-trimethyl-L-lysine(4) demethylase.
Interaction with ligand
Site
#		 Ligand Ligand
chain		 Binding residues on receptor
(original residue number in PDB)		 Binding residues on receptor
(residue number reindexed from 1)		 Binding affinity
BS01 ZN A C692 C695 C715 H718 C390 C393 C413 H416
BS02 ZN A C706 C708 C723 C725 C404 C406 C421 C423
BS03 MN A N91 L413 T416 E419 N68 L115 T118 E121
BS04 MN A H499 E501 H587 H200 E202 H285
BS05 FQK A Y425 W486 Y488 F496 H499 E501 K517 W519 H587 Y127 W187 Y189 F197 H200 E202 K218 W220 H285 MOAD: Ki=0.016uM
PDBbind-CN: -logKd/Ki=6.87,IC50=0.134uM
BindingDB: IC50=134nM,EC50=26400nM,Ki=16nM
External links
PDB RCSB:6h51, PDBe:6h51, PDBj:6h51
PDBsum6h51
PubMed31158747
UniProtQ9UGL1|KDM5B_HUMAN Lysine-specific demethylase 5B (Gene Name=KDM5B)

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