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●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

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Structure of PDB 2vr4 Chain B Binding Site BS01

Receptor Information >2vr4 Chain B (length=841) Species: 226186 (Bacteroides thetaiotaomicron VPI-5482) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] GNDTSEVMLLDTGWEFSQSGTEKWMPATVPGTVHQDLISHELLPNPFYGM NEKKIQWVENEDWEYRTSFIVSEEQLNRDGIQLIFEGLDTYADVYLNGSL LLKADNMFVGYTLPVKSVLRKGENHLYIYFHSPIRQTLPQYASNGFNYPA DNDHHEKHLSVFSRKAPYSYGWDWGIRMVTSGVWRPVTLRFYDIATISDY YVRQLSLTDENARLSNELIVNQIVPQKIPAEVRVNVSLNGTTVTEVKQQV TLQPGINHITLPAEVTNPVRWMPNGWGTPTLYDFSAQIACGDRIVAEQSH RIGLRTIRVVNEKDKDGESFYFEVNGIPMFAKGANYIPQDALLPNVTTER YQTLFRDMKEANMNMVRIWGGGTYENNLFYDLADENGILVWQDFMFACTP YPSDPTFLKRVEAEAVYNIRRLRNHASLAMWCGNNEILEALKYWGFEKKF TPEVYQGLMHGYDKLFRELLPSTVKEFDSDRFYVHSSPYLANWGRPESWG TGDSHNWGVWYGKKPFESLDTDLPRFMSEFGFQSFPEMKTIAAFAAPEDY QIESEVMNAHQKSSIGNSLIRTYMERDYIIPESFEDFVYVGLVLQGQGMR HGLEAHRRNRPYCMGTLYWQLNDSWPVVSWSSIDYYGNWKALHYQAKRAF APVLINPIQQNDSLSVYLISDRLDTMEQMTLEMKVVDFDGKTLGKKIQVH SLEVPANTSKCVYRAKLDGWLTPEDCRRSFLKLILKDKSGHQVAESVHFF RKTKDLQLPPTSVSYQMKQTDGKCELTLFSSMLAKDIFIETPLQGARYSD NFFDLLPGERKKVIITSPRIKKGEELPVNIKHIRETYKEHH

Ligand information Ligand ID 17B InChI InChI=1S/C10H21N3O4/c11-3-1-2-4-12-10-9(17)8(16)7(15)6(5-14)13-10/h6-9,14-17H,1-5,11H2,(H,12,13)/t6-,7-,8+,9+/m1/s1 InChIKey ZLLQXILWWIGNJJ-HXFLIBJXSA-N SMILES Software SMILES OpenEye OEToolkits 1.5.0 C(CC/N=C\1/[C@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O)CN ACDLabs 10.04 OC1C(O)C(O)C(=N/CCCCN)/NC1CO CACTVS 3.341 NCCCCN=C1N[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O CACTVS 3.341 NCCCCN=C1N[CH](CO)[CH](O)[CH](O)[CH]1O OpenEye OEToolkits 1.5.0 C(CCN=C1C(C(C(C(N1)CO)O)O)O)CN Formula C10 H21 N3 O4 Name (2Z,3R,4S,5R,6R)-2-[(4-aminobutyl)imino]-6-(hydroxymethyl)piperidine-3,4,5-triol ChEMBL CHEMBL1213438 DrugBank ZINC ZINC000016052636 PDB chain 2vr4 Chain B Residue 1869 [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 2vr4 Structural and Biochemical Evidence for a Boat-Like Transition State in Beta-Mannosidases. Resolution 1.8 Å Binding residue (original residue number in PDB) W198 D199 W200 W395 N461 E462 W533 Y537 E555 W645 W656 Binding residue (residue number reindexed from 1) W172 D173 W174 W369 N435 E436 W507 Y511 E529 W619 W630 Annotation score 1 Binding affinity MOAD: Ki=2.1uM

Enzymatic activity Enzyme Commision number 3.2.1.25: beta-mannosidase.

Gene Ontology Molecular Function GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds GO:0004567 beta-mannosidase activity GO:0016798 hydrolase activity, acting on glycosyl bonds

	Biological Process
GO:0005975	carbohydrate metabolic process
GO:0006516	glycoprotein catabolic process

	Cellular Component
GO:0005576	extracellular region

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