Structure of PDB 4r84 Chain A Binding Site BS01

Receptor Information
>4r84 Chain A (length=474) Species: 38293 (Photobacterium damselae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KETVSSNSADVVETETYQLTPIDAPSSFLSHSWEQTCGTPILNESDKQAI
SFDFVAPELKQDEKYCFTFKGITGDHRYITNTTLTVVAPTLEVYIDHASL
PSLQQLIHIIQAKDEYPSNQRFVSWKRVTVDADNANKLNIHTYPLKGNNT
SPEMVAAIDEYAQSKNRLNIEFYTNTAHVFNNLPPIIQPLYNNEKVKISH
ISLYDDGSSEYVSLYQWKDTPNKIETLEGEVSLLANYLAGTSPDAPKGMG
NRYNWHKLYDTDYYFLREDYLDVEANLHDLRDYLGSSAKQMPWDEFAKLS
DSQQTLFLDIVGFDKEQLQQQYSQSPLPNFIFTGTTTWAGGETKEYYAQQ
QVNVINNAINETSPYYLGKDYDLFFKGHPAGGVINDIILGSFPDMINIPA
KISFEVLMMTDMLPDTVAGIASSLYFTIPADKVNFIVFTSSDTITDREEA
LKSPLVQVMLTLGIVKEKDVLFWA
Ligand information
Ligand IDCSF
InChIInChI=1S/C20H30FN4O16P/c1-6(27)23-10-13(31)16(21)20(18(33)34,40-15(10)11(29)7(28)4-26)41-42(36,37)38-5-8-12(30)14(32)17(39-8)25-3-2-9(22)24-19(25)35/h2-3,7-8,10-17,26,28-32H,4-5H2,1H3,(H,23,27)(H,33,34)(H,36,37)(H2,22,24,35)/t7-,8-,10-,11-,12-,13-,14-,15-,16-,17-,20-/m1/s1
InChIKeyHNJLGUNKGJTPBF-JTKQZVQZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)N[CH]1[CH](O)[CH](F)[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
CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[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
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C(C(OC1C(C(CO)O)O)(C(=O)O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O)F)O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H]([C@H](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)F)O
ACDLabs 10.04FC3C(O)C(NC(=O)C)C(OC3(OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O)C(=O)O)C(O)C(O)CO
FormulaC20 H30 F N4 O16 P
NameCYTIDINE-5'-MONOPHOSPHATE-3-FLUORO-N-ACETYL-NEURAMINIC ACID;
CMP-3FNEUAC
ChEMBL
DrugBank
ZINCZINC000024734081
PDB chain4r84 Chain A Residue 501 [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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PDB4r84 Crystal structures of sialyltransferase from Photobacterium damselae.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		G357 K399 G400 H401 P402 F427 E428 A444 S445 S446 L447
Binding residue
(residue number reindexed from 1)		G334 K376 G377 H378 P379 F404 E405 A421 S422 S423 L424
Annotation score1
Enzymatic activity
Enzyme Commision number 2.4.99.1: Transferred entry: 2.4.3.1.
External links