Structure of PDB 1qwj Chain D Binding Site BS02

Receptor Information
>1qwj Chain D (length=228) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PPHLAALVLARGGSKGIPLKNIKRLAGVPLIGWVLRAALDAGVFQSVWVS
TDHDEIENVAKQFGAQVHRRSSETSKDSSTSLDAIVEFLNYHNEVDIVGN
IQATSPCLHPTDLQKVAEMIREEGYDSVFSVVRRHQFRWSEIQKGVREVT
EPLNLNPAKRPRRQDWDGELYENGSFYFAKRHLIEMGYLQGGKMAYYEMR
AEHSVDIDVDIDWPIAEQRVLRFGYFGK
Ligand information
Ligand IDNCC
InChIInChI=1S/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/t8-,9+,10+,12+,13+,14+,15+,16+,17+,20+/m0/s1
InChIKeyTXCIAUNLDRJGJZ-BILDWYJOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O
CACTVS 3.341CC(=O)N[CH]1[CH](O)C[C](O[CH]1[CH](O)[CH](O)CO)(O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=NC3=O)N)C(O)=O
ACDLabs 10.04O=C(NC1C(O)CC(OC1C(O)C(O)CO)(OP(=O)(O)OCC3OC(N2C(=O)N=C(N)C=C2)C(O)C3O)C(=O)O)C
OpenEye OEToolkits 1.5.0CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O)O
CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]1[C@H](O)[C@H](O)CO)(O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)N)C(O)=O
FormulaC20 H31 N4 O16 P
NameCYTIDINE-5'-MONOPHOSPHATE-5-N-ACETYLNEURAMINIC ACID
ChEMBLCHEMBL1234647
DrugBankDB02485
ZINCZINC000008215638
PDB chain1qwj Chain D Residue 4002 [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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PDB1qwj The Crystal Structure of Murine CMP-5-N-acetylneuraminic Acid Synthetase
Resolution2.8 Å
Binding residue
(original residue number in PDB)		L48 R50 N60 R109 S117 S120 Q141 Y216
Binding residue
(residue number reindexed from 1)		L9 R11 N21 R70 S78 S81 Q102 Y177
Annotation score2
Enzymatic activity
Enzyme Commision number 2.7.7.43: N-acylneuraminate cytidylyltransferase.
External links
PDB RCSB:1qwj, PDBe:1qwj, PDBj:1qwj
PDBsum1qwj
PubMed14636592
UniProtQ99KK2|NEUA_MOUSE N-acylneuraminate cytidylyltransferase (Gene Name=Cmas)

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