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Structure of PDB 2p2v Chain A Binding Site BS01

Receptor Information
>2p2v Chain A (length=275) Species: 197 (Campylobacter jejuni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RMENELIVSKNMQNIIIAGNGPSLKNINYKRLPREYDVFRCNQFYFEDKY
YLGKKIKAVFFNPGVFLQQYHTAKQLILKNEYEIKNIFCSTFNLPFIESN
DFLHQFYNFFPDAKLGYEVIENLKEFYAYIKYNEIYFNKRITSGVYMCAI
AIALGYKTIYLCGIDFYEGDVIYPFEAMSTNIKTIFPGDFKPSNCHSKEY
DIEALKLLKSIYKVNIYALCDDSILANHFPLSININNNFTLENKHNNSIN
DILLTDNTPGVSFYKNQLKADNKIM
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 chain2p2v Chain A Residue 1001 [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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PDB2p2v Structural Analysis of the alpha-2,3-Sialyltransferase Cst-I from Campylobacter jejuni in Apo and Substrate-Analogue Bound Forms.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		G23 N24 G25 C45 N46 Q47 N66 T146 S147 G148 I168 D169 F170 Y171 I176 Y177 F196 P198 H202
Binding residue
(residue number reindexed from 1)		G19 N20 G21 C41 N42 Q43 N62 T142 S143 G144 I164 D165 F166 Y167 I172 Y173 F190 P192 H196
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R144 Y171 Y177 H202
Catalytic site (residue number reindexed from 1) R140 Y167 Y173 H196
Enzyme Commision number 2.4.99.-
External links

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