Structure of PDB 3u4s Chain B Binding Site BS03

Receptor Information
>3u4s Chain B (length=349) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETLNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKP
RASYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDK
YCTPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRT
ILDLVEKESGITIEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEP
KSWYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGI
PFDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVL
CSCRKDMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEFL
Ligand information
Ligand ID08P
InChIInChI=1S/C5H7NO5S/c7-3(5(10)11)6-2(1-12)4(8)9/h2,12H,1H2,(H,6,7)(H,8,9)(H,10,11)/t2-/m1/s1
InChIKeyJOFZGZRXVKSFKN-UWTATZPHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2C([C@H](C(=O)O)NC(=O)C(=O)O)S
CACTVS 3.370OC(=O)[CH](CS)NC(=O)C(O)=O
CACTVS 3.370OC(=O)[C@@H](CS)NC(=O)C(O)=O
ACDLabs 12.01O=C(C(=O)O)NC(C(=O)O)CS
OpenEye OEToolkits 1.7.2C(C(C(=O)O)NC(=O)C(=O)O)S
FormulaC5 H7 N O5 S
NameN-(carboxycarbonyl)-D-cysteine;
N-oxalyl-D-cysteine
ChEMBLCHEMBL2030868
DrugBank
ZINCZINC000084758366
PDB chain3u4s Chain B Residue 503 [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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PDB3u4s Linking of 2-Oxoglutarate and Substrate Binding Sites Enables Potent and Highly Selective Inhibition of JmjC Histone Demethylases.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		Y132 Y177 F185 H188 E190 S196 N198 K206 H276
Binding residue
(residue number reindexed from 1)		Y127 Y172 F180 H183 E185 S191 N193 K201 H271
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G170 Y177 H188 E190 H276 S288
Catalytic site (residue number reindexed from 1) G165 Y172 H183 E185 H271 S283
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:3u4s, PDBe:3u4s, PDBj:3u4s
PDBsum3u4s
PubMed22241642
UniProtO75164|KDM4A_HUMAN Lysine-specific demethylase 4A (Gene Name=KDM4A)

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