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Structure of PDB 2jjb Chain A Binding Site BS01

Receptor Information >2jjb Chain A (length=504) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] VTPQPPDILLGPLFNDVQNAKLFPDQKTFADAVPNSDPLMILADYRMQQN QFDLRHFVNVNFTLPKYVPPEGQSLREHIDGLWPVLTRSTENTEKWDSLL PLPEPYVVPGGRFREVYYWDSYFTMLGLAESGHWDKVADMVANFAHEIDT YGHIPNGNRSYYLSRSQPPFFALMVELLAQHEGDAALKQYLPQMQKEYAY WMDGVENLQAGQQEKRVVKLQDGTLLNRYWDDRDTPRPESWVEDIATAKS NPNRPATEIYRDLRSAAASGWDFSSRWMDNPQQLNTLRTTSIVPVDLNSL MFKMEKILARASKAAGDNAMANQYETLANARQKGIEKYLWNDQQGWYADY DLKSHKVRNQLTAAALFPLYVNAAAKDRANKMATATKTHLLQPGGLNTTS VKSGQQWDAPNGWAPLQWVATEGLQNYGQKEVAMDISWHFLTNVQHTYDR EKKLVEKYDVSTTGTGGGEYPLQDGFGWTNGVTLKMLDLICPKEQPCDNV PATR

Ligand information Ligand ID 3CU InChI InChI=1S/C8H15NO5/c10-2-3-6(12)8(14)5-7(13)4(11)1-9(3)5/h3-8,10-14H,1-2H2/t3-,4+,5-,6-,7-,8-/m1/s1 InChIKey AXTGOJVKRHFYBT-XAZAIFFQSA-N SMILES Software SMILES OpenEye OEToolkits 1.5.0 C1[C@@H]([C@H]([C@H]2[N@@]1[C@@H]([C@H]([C@@H]2O)O)CO)O)O CACTVS 3.341 OC[CH]1[CH](O)[CH](O)[CH]2[CH](O)[CH](O)CN12 CACTVS 3.341 OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@H](O)[C@@H](O)CN12 OpenEye OEToolkits 1.5.0 C1C(C(C2N1C(C(C2O)O)CO)O)O ACDLabs 10.04 OC2C(O)C1N(C(C(O)C1O)CO)C2 Formula C8 H15 N O5 Name CASUARINE; (1R,2R,3R,6S,7S,7aR)-3-(hydroxymethyl)hexahydro-1H-pyrrolizine-1,2,6,7-tetrol ChEMBL CHEMBL1230107 DrugBank ZINC PDB chain 2jjb Chain A Residue 1547 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure 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] PDB 2jjb Total Syntheses of Casuarine and its 6-O-Alpha-Glucoside: Complementary Inhibition Towards Glycoside Hydrolases of the Gh31 and Gh37 Families. Resolution 1.9 Å Binding residue (original residue number in PDB) F153 W159 D160 G310 D312 W447 F518 W520 Binding residue (residue number reindexed from 1) F113 W119 D120 G270 D272 W407 F476 W478 Annotation score 1 Binding affinity PDBbind-CN: -logKd/Ki=7.92,Ki=12nM

Enzymatic activity Enzyme Commision number 3.2.1.28: alpha,alpha-trehalase.

Gene Ontology Molecular Function GO:0004555 alpha,alpha-trehalase activity GO:0016798 hydrolase activity, acting on glycosyl bonds

	Biological Process
GO:0005975	carbohydrate metabolic process
GO:0005991	trehalose metabolic process
GO:0005993	trehalose catabolic process
GO:0006974	DNA damage response
GO:0071474	cellular hyperosmotic response

	Cellular Component
GO:0030288	outer membrane-bounded periplasmic space
GO:0042597	periplasmic space

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