Structure of PDB 3u4s Chain A Binding Site BS03

Receptor Information
>3u4s Chain A (length=345) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRA
SYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYC
TPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTIL
DLVEKESGITIEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKS
WYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPF
DKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCS
CRKDMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAE
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 A 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 W208 H276
Binding residue
(residue number reindexed from 1)		Y125 Y170 F178 H181 E183 S189 N191 K199 W201 H269
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G170 Y177 H188 E190 H276 S288
Catalytic site (residue number reindexed from 1) G163 Y170 H181 E183 H269 S281
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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