Structure of PDB 8csb Chain B Binding Site BS01

Receptor Information
>8csb Chain B (length=391) Species: 577 (Raoultella terrigena) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLAVFLPPYPFRGLKAPYLWMFYKYLHCATDSILFITGEDYLSVTDDEAQ
RARWEFDPASMASLGYELPNAQSMACHEYLTLDNAFYETLLSRHHHDPIK
SFSAFLTERIPDLETELHALLDSKKGIIDQIDTFISICNCPSLEHVARTL
GKEVMHIEIGPLRAPMYRNTAYLDFAGVNGGTEASARYEKCQAEFDIKAS
LGDLHNYFLEVLPPAEAATHSAAGVVLQVEDNSNLIAYNHDFTNISLLSY
VRQRYEKEDILVRAHPGSLFRLRDDVFTIDDSANSLAFINQCNEVFTINS
SVGLEAILTGKKTTVLGDCSYAFINELAGASATVNAAAFYLFSYLVPFDL
VFNQEYLKFRLGHPEEREIVGKHIEFYSAHSLSSLINEAIS
Ligand information
Ligand IDCMK
InChIInChI=1S/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/t6-,7-,8-,10-,11-,12-,13-,14-,17-/m1/s1
InChIKeyYWWJKULNWGRYAS-UOVSKDHASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1[C@H]([C@H]([C@H](O[C@@]1(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)[C@@H](CO)O)O)O
CACTVS 3.341NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[C@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H]2O
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[C]3(C[CH](O)[CH](O)[CH](O3)[CH](O)CO)C(O)=O)[CH](O)[CH]2O
ACDLabs 10.04O=C(O)C1(OC(C(O)CO)C(O)C(O)C1)OP(=O)(O)OCC3OC(N2C(=O)N=C(N)C=C2)C(O)C3O
OpenEye OEToolkits 1.5.0C1C(C(C(OC1(C(=O)O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O)C(CO)O)O)O
FormulaC17 H26 N3 O15 P
NameCYTIDINE 5'-MONOPHOSPHATE 3-DEOXY-BETA-D-GULO-OCT-2-ULO-PYRANOSONIC ACID;
CMP-2-KETO-3-DEOXY-OCTULOSONIC ACID
ChEMBL
DrugBankDB04482
ZINCZINC000030725157
PDB chain8csb Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8csb The retaining beta-Kdo glycosyltransferase WbbB uses a double-displacement mechanism with an intermediate adduct rearrangement step.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		E158 R163 N179 L227 Q228 V229 N232 N234 R263 A264 H265 P266 S300 S301 V302
Binding residue
(residue number reindexed from 1)		E158 R163 N179 L227 Q228 V229 N232 N234 R263 A264 H265 P266 S300 S301 V302
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0000271 polysaccharide biosynthetic process
GO:0015774 polysaccharide transport

View graph for
Biological Process
External links
PDB RCSB:8csb, PDBe:8csb, PDBj:8csb
PDBsum8csb
PubMed36271007
UniProtQ6U8B0

[Back to BioLiP]