Structure of PDB 4a2m Chain D Binding Site BS01

Receptor Information
>4a2m Chain D (length=745) Species: 226186 (Bacteroides thetaiotaomicron VPI-5482) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QITFSYISINEGLSQSTVFSIDQDKRGNMWFATYDGVNKYDGYAFTVYQH
NEDDPNSIANDISRIVKTDSQGRVWIGTRDGLSRYDEEKDIFQNFFYEKN
GKHLQVNGIEEISPEQLLISTPEGLIMFDIKESKFIDDSFSTAMHKTIAS
TLYRQGDQIYIGTSTDGLYTYSITQKTFEKVTKQIQAILQQSPTRIWVAT
EGAGLFLINPKTKEIKNYLHSPSNPKSISSNYIRSLAMDSQNRLWIGTFN
DLNIYHEGTDSFASYSSNPVENGSLSQRSVRSIFMDSQGGMWLGTYFGGL
NYYHPIRNRFKNIRNIPYKNSLSDNVVSCIVEDKDKNLWIGTNDGGLNLY
NPITQRFTSYTLQGIGSNNIKAVYVDEKKSLVYIGTHAGGLSILHRNSGQ
VENFNQRNSQLVNENVYAILPDGEGNLWLGTLSALVRFNPEQRSFTTIEK
EKDGTPVVSKQITTLFRDSHKRLWIGGEEGLSVFKQEGLDIQKASILPVS
NVTKLFTNCIYEASNGIIWVGTREGFYCFNEKDKQIKRYNTTNGLPNNVV
YGILEDSFGRLWLSTNRGISCFNPETEKFRNFTESDGLQSNQFNTASYCR
TSVGQMYFGGINGITTFRPELLLDNPYTPPVVITKLQLFNKVVRPDDETG
ILTKNISETKSITLKSWQTAFSIEFVVSNYISGQHNTFAYKLEGYDKEWY
YLTDSRTVSYSNLPQGTYQFLVKAANSDGKWNPIPTALEIIVLPI
Ligand information
Ligand IDNGS
InChIInChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/t4-,5-,6-,7-,8-/m1/s1
InChIKeyWJFVEEAIYIOATH-FMDGEEDCSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=S(=O)(O)OCC1OC(O)C(NC(=O)C)C(O)C1O
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)O)O)O
CACTVS 3.341CC(=O)N[CH]1[CH](O)O[CH](CO[S](O)(=O)=O)[CH](O)[CH]1O
CACTVS 3.341CC(=O)N[C@H]1[C@H](O)O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)COS(=O)(=O)O)O)O
FormulaC8 H15 N O9 S
Name2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranose;
2-(acetylamino)-2-deoxy-6-O-sulfo-beta-D-glucopyranose;
N-ACETYL-D-GLUCOSAMINE-6-SULFATE;
N-acetyl-6-O-sulfo-beta-D-glucosamine;
2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucose;
2-acetamido-2-deoxy-6-O-sulfo-D-glucose;
2-acetamido-2-deoxy-6-O-sulfo-glucose
ChEMBL
DrugBank
ZINCZINC000004096329
PDB chain4a2m Chain G Residue 1 [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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PDB4a2m A Scissor Blade-Like Closing Mechanism Implicated in Transmembrane Signaling in a Bacteroides Hybrid Two-Component System.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		H425 L470
Binding residue
(residue number reindexed from 1)		H387 L432
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.13.3: histidine kinase.
External links