Structure of PDB 1ygj Chain A Binding Site BS01

Receptor Information
>1ygj Chain A (length=309) Species: 9940 (Ovis aries) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ECRVLSIQSHVVRGYVGNRAATFPLQVLGFEVDAVNSVQFSNHTGYSHWK
GQVLNSDELQELYDGLKLNHVNQYDYVLTGYTRDKSFLAMVVDIVQELKQ
QNPRLVYVCDPVMGDQRNGEGAMYVPDDLLPVYREKVVPVADIITPNQFE
AELLTGRKIHSQEEALEVMDMLHSMGPDTVVITSSNLLSPRGSDYLMALG
SQRTRAPDGSVVTQRIRMEMHKVDAVFVGTGDLFAAMLLAWTHKHPNNLK
VACEKTVSAMHHVLQRTIKCAKAKSGEGVKPSPAQLELRMVQSKKDIESP
EIVVQATVL
Ligand information
Ligand IDRMC
InChIInChI=1S/C20H28N6O/c1-5-16(12-27)22-20-23-18(25(4)11-15-9-7-6-8-10-15)17-19(24-20)26(13-21-17)14(2)3/h6-10,13-14,16,27H,5,11-12H2,1-4H3,(H,22,23,24)/t16-/m1/s1
InChIKeyYPYWONAECUVKHY-MRXNPFEDSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC[C@H](CO)Nc1nc(N(C)Cc2ccccc2)c3ncn(C(C)C)c3n1
OpenEye OEToolkits 1.5.0CCC(CO)Nc1nc2c(c(n1)N(C)Cc3ccccc3)ncn2C(C)C
CACTVS 3.341CC[CH](CO)Nc1nc(N(C)Cc2ccccc2)c3ncn(C(C)C)c3n1
ACDLabs 10.04n2c1c(ncn1C(C)C)c(nc2NC(CC)CO)N(Cc3ccccc3)C
OpenEye OEToolkits 1.5.0CC[C@H](CO)Nc1nc2c(c(n1)[N@@](C)Cc3ccccc3)ncn2C(C)C
FormulaC20 H28 N6 O
Name(2R)-2-({6-[BENZYL(METHYL)AMINO]-9-ISOPROPYL-9H-PURIN-2-YL}AMINO)BUTAN-1-OL;
N6-METHYL-(R)-ROSCOVITINE;
R-2-[6-(BENZYL-METHYL-AMINO)-9-ISOPROPYL-9H-PURIN-2-YLAMINO]-BUTAN-1-OL
ChEMBLCHEMBL1235702
DrugBankDB04776
ZINCZINC000012504508
PDB chain1ygj Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ygj Crystal structure of pyridoxal kinase in complex with roscovitine and derivatives
Resolution2.7 Å
Binding residue
(original residue number in PDB)		S12 V19 F43 H46 T47 Y84 Y127 G232 D235
Binding residue
(residue number reindexed from 1)		S9 V16 F40 H43 T44 Y81 Y124 G229 D232
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.1.35: pyridoxal kinase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0008478 pyridoxal kinase activity
GO:0016301 kinase activity
GO:0046872 metal ion binding
Biological Process
GO:0009443 pyridoxal 5'-phosphate salvage
GO:0016310 phosphorylation
GO:0042816 vitamin B6 metabolic 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:1ygj, PDBe:1ygj, PDBj:1ygj
PDBsum1ygj
PubMed15985434
UniProtP82197|PDXK_SHEEP Pyridoxal kinase (Gene Name=PDXK)

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