Structure of PDB 1ro7 Chain A Binding Site BS01
Receptor Information
>1ro7 Chain A (length=258) Species:
197
(Campylobacter jejuni) [
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MKKVIIAGNGPSLKEIDYSRLPNDFDVFRCNQFYFEDKYYLGKKCKAVFY
NPSLFFEQYYTLKHLIQNQEYETELIMCSNYNQAHLENENFVKTFYDYFP
DAHLGYDFFKQLKDFNAYFKFHEIYFNQRITSGVYMCAVAIALGYKEIYL
SGIDFYQNGSSYAFDTKQKNLLKLAPNFKNDNSHYIGHSKNTDIKALEFL
EKTYKIKLYCLCPNSLLANFIELAPNLNSNFIIQEKNNYTKDILIPSSEA
YGKFSKNI
Ligand information
Ligand ID
CSF
InChI
InChI=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
InChIKey
HNJLGUNKGJTPBF-JTKQZVQZSA-N
SMILES
Software
SMILES
CACTVS 3.341
CC(=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 3.341
CC(=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 1.5.0
CC(=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 1.5.0
CC(=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 10.04
FC3C(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
Formula
C20 H30 F N4 O16 P
Name
CYTIDINE-5'-MONOPHOSPHATE-3-FLUORO-N-ACETYL-NEURAMINIC ACID;
CMP-3FNEUAC
ChEMBL
DrugBank
ZINC
ZINC000024734081
PDB chain
1ro7 Chain C Residue 1001 [
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Receptor-Ligand Complex Structure
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PDB
1ro7
Structural analysis of the sialyltransferase CstII from Campylobacter jejuni in complex with a substrate analog.
Resolution
1.8 Å
Binding residue
(original residue number in PDB)
G8 G10 C30 N31 Q32 N51 L54 T131 S132 G133 I153 D154 F155 Y156 S161 Y162 F178 H188
Binding residue
(residue number reindexed from 1)
G8 G10 C30 N31 Q32 N51 L54 T131 S132 G133 I153 D154 F155 Y156 S161 Y162 F178 H188
Annotation score
1
Binding affinity
PDBbind-CN
: -logKd/Ki=3.18,Ki=657uM
Enzymatic activity
Catalytic site (original residue number in PDB)
R129 Y156 Y162 H188
Catalytic site (residue number reindexed from 1)
R129 Y156 Y162 H188
Enzyme Commision number
2.4.99.-
External links
PDB
RCSB:1ro7
,
PDBe:1ro7
,
PDBj:1ro7
PDBsum
1ro7
PubMed
14730352
UniProt
Q9LAK3
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