Structure of PDB 6jgr Chain A Binding Site BS01

Receptor Information
>6jgr Chain A (length=603) Species: 112509 (Hordeum vulgare subsp. vulgare) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADYVLYKDATKPVEDRVADLLGRMTLAEKIGQMTQIERLVATPDVLRDNF
IGSLLSGGGSVPRKGATAKEWQDMVDGFQKACMSTRLGIPMIYGIDAVHG
QNNVYGATIFPHNVGLGATRDPYLVKRIGEATALEVRATGIQYAFAPCIA
VCRDPRWGRCYESYSEDRRIVQSMTELIPGLQGDVPKDFTSGMPFVAGKN
KVAACAKHFVGDGGTVDGINENNTIINREGLMNIHMPAYKNAMDKGVSTV
MISYSSWNGVKMHANQDLVTGYLKDTLKFKGFVISDWEGIDRITTPAGSD
YSYSVKASILAGLDMIMVPNKYQQFISILTGHVNGGVIPMSRIDDAVTRI
LRVKFTMGLFENPYADPAMAEQLGKQEHRDLAREAARKSLVLLKNGKTST
DAPLLPLPKKAPKILVAGSHADNLGYQCGGWTIEYQGDTGRTTVGTTILE
AVKAAVDPSTVVVFAENPDAEFVKSGGFSYAIVAVGEHPYTETKGDNLNL
TIPEPGLSTVQAVCGGVRCATVLISGRPVVVQPLLAASDALVAAWLPGSE
GQGVTDALFGDFGFTGRLPRTWFKSVDQLPMNVGDAHYDPLFRLGYGLTT
NAT
Ligand information
Ligand IDLAM
InChIInChI=1S/C24H35NO17S/c26-5-10-13(29)16(32)17(33)24(41-10)43-21-15(31)12(7-28)40-23(19(21)35)42-20-14(30)11(6-27)39-22(18(20)34)38-9-3-1-8(2-4-9)25(36)37/h1-4,10-24,26-35H,5-7H2/t10-,11?,12-,13-,14?,15-,16+,17-,18?,19-,20?,21+,22?,23+,24+/m1/s1
InChIKeyVWNONHZCCMYIGR-VGNFVTAUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)SC4C(C(C(C(O4)CO)O)O)O)O)O
CACTVS 3.385OCC1OC(Oc2ccc(cc2)[N+]([O-])=O)C(O)C(O[CH]3O[CH](CO)[CH](O)[CH](S[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)[CH]3O)C1O
OpenEye OEToolkits 1.7.5c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)S[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
CACTVS 3.385OCC1OC(Oc2ccc(cc2)[N+]([O-])=O)C(O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](S[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)C1O
ACDLabs 11.02[O-][N+](=O)c4ccc(OC3OC(CO)C(O)C(OC2OC(CO)C(O)C(SC1OC(C(O)C(O)C1O)CO)C2O)C3O)cc4
FormulaC24 H35 N O17 S
Name4'-NITROPHENYL-S-(BETA-D-GLUCOPYRANOSYL)-(1-3)-(3-THIO-BETA-D-GLUCOPYRANOSYL)-(1-3)-BETA-D-GLUCOPYRANOSIDE;
4'-NITROPHENYL-3I-THIOLAMINARITRIOSIDE
ChEMBL
DrugBankDB03990
ZINC
PDB chain6jgr Chain A Residue 704 [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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PDB6jgr The evolutionary advantage of an aromatic clamp in plant family 3 glycoside exo-hydrolases.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		D95 R158 K206 H207 Y253 D285 W286
Binding residue
(residue number reindexed from 1)		D96 R159 K207 H208 Y254 D286 W287
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.21: beta-glucosidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0005975 carbohydrate metabolic process
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6jgr, PDBe:6jgr, PDBj:6jgr
PDBsum6jgr
PubMed36151080
UniProtQ9XEI3

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