Structure of PDB 1ro7 Chain C Binding Site BS01

Receptor Information
>1ro7 Chain C (length=243) Species: 197 (Campylobacter jejuni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKKVIIAGNGPSLKEIDYSRLPNDFDVFRCNQFYFEDKYYLGKKCKAVFY
NPSLFFEQYYTLKHLIQNQEYETELIMCSNYNQAHLENENFVKTFYDYFP
DAHLGYDFFKQLKDFNAYFKFHEIYFNQRITSGVYMCAVAIALGYKEIYL
SGIDFYSYAFDTKQKNLLKLAPGHSKNTDIKALEFLEKTYKIKLYCLCPN
SLLANFIELAPNLNSNFIIQEKNNYTKDILIPSSEAYGKFSKN
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 chain1ro7 Chain C Residue 3001 [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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PDB1ro7 Structural analysis of the sialyltransferase CstII from Campylobacter jejuni in complex with a substrate analog.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		G8 G10 C30 N31 Q32 N51 L54 T131 S132 G133 I153 D154 F155 Y156 S161 Y162 H188
Binding residue
(residue number reindexed from 1)		G8 G10 C30 N31 Q32 N51 L54 T131 S132 G133 I153 D154 F155 Y156 S157 Y158 H174
Annotation score1
Binding affinityMOAD: Ki=657uM
Enzymatic activity
Catalytic site (original residue number in PDB) R129 Y156 Y162 H188
Catalytic site (residue number reindexed from 1) R129 Y156 Y158 H174
Enzyme Commision number 2.4.99.-
External links