Structure of PDB 8p0o Chain A Binding Site BS01

Receptor Information
>8p0o Chain A (length=622) Species: 732 (Aggregatibacter aphrophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMSRKKNPSVIQFEKAITEKNYEAACTELLDILNKIDTNFGDIEGIDFDY
PQQLETLMQDRIVYFCTRMSNAITQLFCDPQFSLSESGANRFFVVQRWLN
LIFASSPYINADHILQTYNCNPERDSIYDIYLEPNKNVLMKFAVLYLPES
NVNLNLDTMWETDKNICGSLCFALQSPRFIGTPAAFSKRSTILQWFPAKL
EQFHVLDDLPSNISHDVYMHCSYDTAENKHNVKKALNQVIRSHLLKCGWQ
DRQITQIGMRNGKPVMVVVLEHFHSSHSIYRTHSTSMIAAREQFYLIGLG
NNAVDQAGRDVFDEFHEFDGSNILKKLAFLKEMCEKNDAAVLYMPSIGMD
LATIFVSNARFAPIQVIALGHPATTHSEFIEYVIVEDDYVGSESCFSETL
LRLPKDALPYVPSSLAPTDVQYVLRETPEVVNIGIAATTMKLNPYFLETL
KTIRDRAKVKVHFHFALGQSIGITHPYVARFIRSYLGDDATAHPHSPYNR
YLDILHNCDMMLNPFPFGNTNGIIDMVTLGLVGVCKTGPEVHEHIDEGLF
KRLGLPEWLIADSVEDYIERAIRLAENHQERLALRRHIIENNGLKTLFSG
DPSPMGKTLFAKLTEWRQTNGI
Ligand information
Ligand IDGDU
InChIInChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8+,9-,10+,11-,12-,13-,14-/m1/s1
InChIKeyHSCJRCZFDFQWRP-ABVWGUQPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)O[P@@](=O)(O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O
CACTVS 3.341OC[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341OC[C@H]1O[C@H](O[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@@H](O)[C@H]1O
ACDLabs 10.04O=P(OC1OC(C(O)C(O)C1O)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O
FormulaC15 H24 N2 O17 P2
NameGALACTOSE-URIDINE-5'-DIPHOSPHATE;
UDP-D-GALACTOPYRANOSE
ChEMBLCHEMBL439009
DrugBankDB03501
ZINCZINC000008551104
PDB chain8p0o Chain A Residue 814 [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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PDB8p0o Molecular basis for bacterial N-glycosylation by a soluble HMW1C-like N-glycosyltransferase.
Resolution1.76 Å
Binding residue
(original residue number in PDB)		H276 S277 M348 G369 K440 H494 S495 Y497 Y500 F516 N520 D524
Binding residue
(residue number reindexed from 1)		H277 S278 M349 G370 K441 H495 S496 Y498 Y501 F517 N521 D525
Annotation score4
External links