Structure of PDB 3k3g Chain A Binding Site BS01

Receptor Information
>3k3g Chain A (length=331) Species: 882 (Nitratidesulfovibrio vulgaris str. Hildenborough) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RAFGEQLLKNPLIEFCDSVCRGCGQVMFQNNTVTGLLFFAGIFYNSTTLG
VCAVLGTAASTLTAQLLGVDKPLVRAGLFGFNGTLAGIALPFFFNYEPAM
LGYVALNGAFTTIIMASLLNFLGKWGVPALTAPFVLATWLLMFGVYKLSL
FHPGALIAPALPSVDMGTVTGRTFMEGLFKGVGEVMFQDNIVTGVIFVVA
ILVNSRISALFAVIGSLVGLCTALIMHSPETPVRLGLYGFNSVLCGIAMG
GIFFYLNIRTFLYALGCMVLGAIATGAFSVLLSPIGMPALTWPFIVVTWL
FLFAGSMFRNIAQVPTEKAGTPEDNLRSLAI
Ligand information
Ligand IDMMU
InChIInChI=1S/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)
InChIKeyMGJKQDOBUOMPEZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 11.02O=C(NC)NC
CACTVS 3.352
OpenEye OEToolkits 1.7.0		CNC(=O)NC
FormulaC3 H8 N2 O
Name1,3-dimethylurea
ChEMBLCHEMBL1234380
DrugBank
ZINCZINC000001653257
PDB chain3k3g Chain A Residue 347 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3k3g Crystal structure of a bacterial homologue of the kidney urea transporter.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		E187 F190 F243
Binding residue
(residue number reindexed from 1)		E184 F187 F240
Annotation score1
Binding affinityMOAD: ic50=1.4mM
PDBbind-CN: -logKd/Ki=2.85,IC50=1.4mM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0015204 urea transmembrane transporter activity
GO:0015265 urea channel activity
GO:0033219 urea binding
GO:0042802 identical protein binding
Biological Process
GO:0070207 protein homotrimerization
GO:0071918 urea transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3k3g, PDBe:3k3g, PDBj:3k3g
PDBsum3k3g
PubMed19865084
UniProtQ72CX3|UT_NITV2 Urea transporter DVU1160 (Gene Name=DVU_1160)

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