Structure of PDB 1qwj Chain B Binding Site BS01

Receptor Information
>1qwj Chain B (length=229) 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
AEHSVDIDVDIDWPIAEQRVLRFGYFGKE
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 A Residue 2002 [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)		R199 R201 R202
Binding residue
(residue number reindexed from 1)		R160 R162 R163
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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