Structure of PDB 5nzm Chain A Binding Site BS01

Receptor Information
>5nzm Chain A (length=483) Species: 5664 (Leishmania major) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KSLSAAAQACVKKMRDAKVNEACIRTFIAQHVMVSKGETGSIPDSAIMPV
DSLDALDSLTIECDNAVLQSTVVLKLNGGLGTGMGLCDAKTLLEVKDGKT
FLDFTALQVQYLRQHCSEHLRFMLMDSFNTSASTKSFLKARYPWLYQVFD
SEVELMQNQVPKILQDTLEPAAWAENPAYEWAPPGHGDIYTALYGSGKLQ
ELVEQGYRYMFVSNGDNLGATIDKRVLAYMEKEKIDFLMEVCRRTESDKK
GGHLARQTVYVKGKDGQPDAEKRVLLLRESAQCPKADMESFQDINKYSFF
NTNNLWIRLPVLLETMQEHGGTLPLPVIRNEKTVDSSNSASPKVYQLETA
MGAAIAMFESASAIVVPRSRFAPVKTCADLLALRSDAYVVTDDFRLVLDD
RCHGHPPVVDLDSAHYKMMNGFEKLVQHGVPSLVECKRVTVKGLVQFGAG
NVLTGTVTIENTDSASAFVIPDGAKLNDTTASP
Ligand information
Ligand ID9ET
InChIInChI=1S/C20H19NO4/c1-11-8-16-14-5-4-13(23)9-17(14)21-18(16)15-6-7-20(3,25-19(11)15)10-24-12(2)22/h4-9,21,23H,10H2,1-3H3/t20-/m1/s1
InChIKeyHGIQTDGMLIBTAD-HXUWFJFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc2c3ccc(cc3[nH]c2c4c1OC(C=C4)(C)COC(=O)C)O
OpenEye OEToolkits 2.0.6Cc1cc2c3ccc(cc3[nH]c2c4c1O[C@@](C=C4)(C)COC(=O)C)O
CACTVS 3.385CC(=O)OC[C@]1(C)Oc2c(C)cc3c([nH]c4cc(O)ccc34)c2C=C1
CACTVS 3.385CC(=O)OC[C]1(C)Oc2c(C)cc3c([nH]c4cc(O)ccc34)c2C=C1
FormulaC20 H19 N O4
NameMurrayamine-I
ChEMBL
DrugBank
ZINCZINC000015257203
PDB chain5nzm Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5nzm Decoding Allosteric Networks in Biocatalysts: Rational Approach to Therapies and Biotechnologies
Resolution2.35 Å
Binding residue
(original residue number in PDB)		R248 R373
Binding residue
(residue number reindexed from 1)		R243 R368
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.90,IC50=127uM
Enzymatic activity
Enzyme Commision number 2.7.7.9: UTP--glucose-1-phosphate uridylyltransferase.
Gene Ontology
Molecular Function
GO:0003983 UTP:glucose-1-phosphate uridylyltransferase activity
GO:0016779 nucleotidyltransferase activity
GO:0070569 uridylyltransferase activity
Biological Process
GO:0005977 glycogen metabolic process
GO:0006011 UDP-glucose metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0031981 nuclear lumen
GO:0097014 ciliary plasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5nzm, PDBe:5nzm, PDBj:5nzm
PDBsum5nzm
PubMed
UniProtQ4QDU3

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