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Structure of PDB 5fwj Chain B Binding Site BS06

Receptor Information
>5fwj Chain B (length=429) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMFLPPPECPVFEPSWAEFRDPLGYIAKIRPIAEKSGICKIRPPADWQPP
FAVEVDNFRFTPRIQRLNELTREYTLQSFGEMADSFKADYFNMPVHMVPT
ELVEKEFWRLVNSIEEDVTVEYGADIHSKEFGSGFPVSTPEEEEYATSGW
NLNVMPVLEQSVLCHINADISGMKVPWLYVGMVFSAFCWHIEDHWSYSIN
YLHWGEPKTWYGVPSLAAEHLEEVMKKLTLMNPNTLMSHGVPVVRTNQCA
GEFVITFPRAYHSGFNQGYNFAEAVNFCTADWLPAGRQCIEHYRRLRRYC
VFSHEELICKMAACPEKLDLNLAAAVHKEMFIMVQEERRLRKALLEKGIT
EAEREAFELLPDDERQCIKCKTTCFLSALACYDCPDGLVCLSHINDLCKC
SSSRQYLRYRYTLDELPAMLHKLKVRAES
Ligand information
Ligand IDMMK
InChIInChI=1S/C15H22N4O3/c1-4-19(8-7-18(2)3)14(20)11-16-10-13-9-12(15(21)22)5-6-17-13/h5-9,16H,4,10-11H2,1-3H3,(H,21,22)/b8-7+
InChIKeyRTKGUAPXWDCFNW-BQYQJAHWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCN(C=CN(C)C)C(=O)CNCc1cc(ccn1)C(O)=O
CACTVS 3.385CCN(\C=C\N(C)C)C(=O)CNCc1cc(ccn1)C(O)=O
OpenEye OEToolkits 1.7.6CCN(/C=C/N(C)C)C(=O)CNCc1cc(ccn1)C(=O)O
OpenEye OEToolkits 1.7.6CCN(C=CN(C)C)C(=O)CNCc1cc(ccn1)C(=O)O
ACDLabs 12.01O=C(O)c1ccnc(c1)CNCC(=O)N(\C=C\N(C)C)CC
FormulaC15 H22 N4 O3
Name2-{[(2-{[(E)-2-(dimethylamino)ethenyl](ethyl)amino}-2-oxoethyl)amino]methyl}pyridine-4-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000263620993
PDB chain5fwj Chain B Residue 1775 [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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PDB5fwj Structural Analysis of Human Kdm5B Guides Histone Demethylase Inhibitor Development.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y440 D443 W501 Y503 F511 H514 E516 K532 W534 H602 V615 N616
Binding residue
(residue number reindexed from 1)		Y122 D125 W177 Y179 F187 H190 E192 K208 W210 H262 V275 N276
Annotation score1
Binding affinityMOAD: Ki=0.0061uM
Enzymatic activity
Catalytic site (original residue number in PDB) G496 Y503 H514 E516 H602 A614
Catalytic site (residue number reindexed from 1) G172 Y179 H190 E192 H262 A274
Enzyme Commision number 1.14.11.67: [histone H3]-trimethyl-L-lysine(4) demethylase.
External links
PDB RCSB:5fwj, PDBe:5fwj, PDBj:5fwj
PDBsum5fwj
PubMed27214403
UniProtP41229|KDM5C_HUMAN Lysine-specific demethylase 5C (Gene Name=KDM5C)

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