Structure of PDB 6bh3 Chain A Binding Site BS01

Receptor Information
>6bh3 Chain A (length=302) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEFVPPPECPVFEPSWEEFTDPLSFIGRIRPLAEKTGICKIRPPKDWQPP
FACEVKSFRFTPRVQRLNELEAMTFGFEQAVREYTLQSFGEMADNFKSDY
FNMPVHMVPTELVEKEFWRLVSSIEEDVIVEYGADISSKDFGSGFPVKDG
RRKILPEEEEYALSGWNLNNMPVLEQSVLMKVPWLYVGMCFSSFCWHIED
HWSYSINYLHWGEPKTWYGVPSHAAEQLEEVMRELAPELFESQPDLLHQL
VTIMNPNVLMEHGVPVYRTNQCAGEFVVTFPRAYHSGFNQGYNFAEAVNF
CT
Ligand information
Ligand IDDQJ
InChIInChI=1S/C15H22N4O2/c1-9(2)12-7-13(18-17-12)15(21)19-6-5-11(8-19)16-14(20)10-3-4-10/h7,9-11H,3-6,8H2,1-2H3,(H,16,20)(H,17,18)/t11-/m0/s1
InChIKeyCXEXTVGTDZRKJS-NSHDSACASA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)c1[nH]nc(c1)C(=O)N2CC[C@@H](C2)NC(=O)C3CC3
OpenEye OEToolkits 2.0.6CC(C)c1cc(n[nH]1)C(=O)N2CCC(C2)NC(=O)C3CC3
OpenEye OEToolkits 2.0.6CC(C)c1cc(n[nH]1)C(=O)N2CC[C@@H](C2)NC(=O)C3CC3
CACTVS 3.385CC(C)c1[nH]nc(c1)C(=O)N2CC[CH](C2)NC(=O)C3CC3
ACDLabs 12.01C(N2CCC(NC(C1CC1)=O)C2)(c3cc(C(C)C)nn3)=O
FormulaC15 H22 N4 O2
NameN-{(3S)-1-[5-(propan-2-yl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide
ChEMBLCHEMBL4067490
DrugBank
ZINCZINC000669678957
PDB chain6bh3 Chain A 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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PDB6bh3 Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A.
Resolution1.701 Å
Binding residue
(original residue number in PDB)		Y472 S479 F480 H483 E485 K501 H571 A583 V584
Binding residue
(residue number reindexed from 1)		Y186 S193 F194 H197 E199 K215 H285 A297 V298
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.92,Kd>12uM
BindingDB: EC50=1600nM,IC50=90nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y472 H483 E485 H571 A583
Catalytic site (residue number reindexed from 1) Y186 H197 E199 H285 A297
Enzyme Commision number 1.14.11.67: [histone H3]-trimethyl-L-lysine(4) demethylase.
External links
PDB RCSB:6bh3, PDBe:6bh3, PDBj:6bh3
PDBsum6bh3
PubMed29537847
UniProtP29375|KDM5A_HUMAN Lysine-specific demethylase 5A (Gene Name=KDM5A)

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