Structure of PDB 1rqd Chain A Binding Site BS02

Receptor Information
>1rqd Chain A (length=337) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STQVRGYDFNRGVNYRALLEAFGTTGFQATNFGRAVQQVNAMIEKKLEPL
SQDEDQHADLTQSRRPLTSCTIFLGYTSNLISSGIRETIRYLVQHNMVDV
LVTTAGGVEEDLIKCLAPTYLGEFSLRGKELRENGINRIGNLLVPNENYC
KFEDWLMPILDQMVMEQNTEGVKWTPSKMIARLGKEINNPESVYYWAQKN
HIPVFSPALTDGSLGDMIFFHSYKNPGLVLDIVEDLRLINTQAIFAKCTG
MIILGGGVVKHHIANANLMRNGADYAVYINTAQEFDGSDSGARPDEAVSW
GKIRVDAQPVKVYADASLVFPLLVAETFAQKMDAFMH
Ligand information
Ligand IDGC7
InChIInChI=1S/C8H22N4/c9-6-4-2-1-3-5-7-12-8(10)11/h8,12H,1-7,9-11H2
InChIKeySKGAVCHIFDRDTK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04NC(N)NCCCCCCCN
OpenEye OEToolkits 1.5.0C(CCCN)CCCNC(N)N
CACTVS 3.341NCCCCCCCNC(N)N
FormulaC8 H22 N4
Name1-GUANIDINIUM-7-AMINOHEPTANE
ChEMBL
DrugBankDB03639
ZINCZINC000019331254
PDB chain1rqd Chain A Residue 371 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1rqd A New Crystal Structure of Deoxyhypusine Synthase Reveals the Configuration of the Active Enzyme and of an Enzyme-NAD-Inhibitor Ternary Complex
Resolution3.0 Å
Binding residue
(original residue number in PDB)		H288 N292 G314 S315 D316 E323 W327 K329
Binding residue
(residue number reindexed from 1)		H261 N265 G287 S288 D289 E296 W300 K302
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) E137 H288 K329
Catalytic site (residue number reindexed from 1) E110 H261 K302
Enzyme Commision number 2.5.1.46: deoxyhypusine synthase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0016740 transferase activity
GO:0034038 deoxyhypusine synthase activity
GO:0042802 identical protein binding
Biological Process
GO:0006412 translation
GO:0008216 spermidine metabolic process
GO:0008284 positive regulation of cell population proliferation
GO:0008612 peptidyl-lysine modification to peptidyl-hypusine
GO:0042102 positive regulation of T cell proliferation
GO:0042593 glucose homeostasis
GO:0046203 spermidine catabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1rqd, PDBe:1rqd, PDBj:1rqd
PDBsum1rqd
PubMed15100216
UniProtP49366|DHYS_HUMAN Deoxyhypusine synthase (Gene Name=DHPS)

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