Structure of PDB 6bh2 Chain A Binding Site BS02

Receptor Information
>6bh2 Chain A (length=295) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEFVPPPECPVFEPSWEEFTDPLSFIGRIRPLAEKTGICKIRPPKDWQPP
FACEVKSFRFTPRVQRLNELEAMFGFEREYTLQSFGEMADNFKSDYFNMP
VHMVPTELVEKEFWRLVSSIEEDVIVEYGADISSKDFGSGFPVKDGRRKI
LPEEEEYALSGWNLNNMPVLEQMKVPWLYVGMCFSSFCWHIEDHWSYSIN
YLHWGEPKTWYGVPSHAAEQLEEVMRELAPELFESQPDLLHQLVTIMNPN
VLMEHGVPVYRTNQCAGEFVVTFPRAYHSGFNQGYNFAEAVNFCT
Ligand information
Ligand ID90V
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-/m1/s1
InChIKeyCXEXTVGTDZRKJS-LLVKDONJSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.6		CC(C)c1cc([nH]n1)C(=O)N2CC[C@H](C2)NC(=O)C3CC3
CACTVS 3.385CC(C)c1cc([nH]n1)C(=O)N2CC[CH](C2)NC(=O)C3CC3
ACDLabs 12.01c1(C(C)C)nnc(c1)C(N2CCC(C2)NC(C3CC3)=O)=O
OpenEye OEToolkits 2.0.6CC(C)c1cc([nH]n1)C(=O)N2CCC(C2)NC(=O)C3CC3
FormulaC15 H22 N4 O2
NameN-{(3R)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide
ChEMBLCHEMBL4088737
DrugBank
ZINCZINC000521836460
PDB chain6bh2 Chain A Residue 604 [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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PDB6bh2 Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A.
Resolution1.447 Å
Binding residue
(original residue number in PDB)		Y472 S479 F480 H483 E485 K501 H571 N575 V584 N585
Binding residue
(residue number reindexed from 1)		Y179 S186 F187 H190 E192 K208 H278 N282 V291 N292
Annotation score1
Binding affinityMOAD: Kd=2.4uM
PDBbind-CN: -logKd/Ki=5.62,Kd=2.4uM
BindingDB: IC50=570nM,Kd=2400nM,EC50=960nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y472 H483 E485 H571 A583
Catalytic site (residue number reindexed from 1) Y179 H190 E192 H278 A290
Enzyme Commision number 1.14.11.67: [histone H3]-trimethyl-L-lysine(4) demethylase.
External links
PDB RCSB:6bh2, PDBe:6bh2, PDBj:6bh2
PDBsum6bh2
PubMed29537847
UniProtP29375|KDM5A_HUMAN Lysine-specific demethylase 5A (Gene Name=KDM5A)

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