Structure of PDB 4ak7 Chain B Binding Site BS01

Receptor Information
>4ak7 Chain B (length=373) Species: 310297 (Phocaeicola plebeius) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DTQNYDERKADSLGIPKGNKLSAAMKRAMKWENHDNKWFFEYKMEPLKGD
LAYEEGVVRRDPSAMLKIGDTYYVWYSKSYGPTQGFAGDIEKDKVFPWDR
CDIWYATSKDGLTWKEQGIAVKRGEKGAYDDRSVFTPEVMEWKGKYYLCY
QAVKSPYTVRVKNTIGMACADSPEGLWTKTDKPVLEPSDTGEWEGDEDNR
FKVVSKGDFDSHKVHDPCIIPYNGKFYMYYKGERMGEEITWGGREIKHGV
AIAENPMGPYVKSEYNPISNSGHQVCVWPYKGGIASLITTDGPEKNTLQW
SPDGINFEIMSVVKGAPHAIGLNRSADAEKEPTEILRWGLTHIYNSSDYQ
SIMRFSTWTLQTHTAKGESKERK
Ligand information
Ligand ID47N
InChIInChI=1S/C12H20O10/c13-1-3-5(14)10(7(16)11(18)20-3)22-12-8(17)9-6(15)4(21-12)2-19-9/h3-18H,1-2H2/t3-,4+,5+,6-,7-,8+,9-,10+,11-,12+/m1/s1
InChIKeyJWMBOBQNPBCYER-AHBMTURSSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC[CH]1O[CH](O)[CH](O)[CH](O[CH]2O[CH]3CO[CH]([CH]3O)[CH]2O)[CH]1O
CACTVS 3.385OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O[C@@H]2O[C@H]3CO[C@H]([C@@H]3O)[C@@H]2O)[C@H]1O
ACDLabs 12.01O(C2OC1C(O)C(OC1)C2O)C3C(O)C(OC(O)C3O)CO
OpenEye OEToolkits 1.9.2C1C2C(C(O1)C(C(O2)OC3C(C(OC(C3O)O)CO)O)O)O
OpenEye OEToolkits 1.9.2C1[C@H]2[C@H]([C@@H](O1)[C@@H]([C@@H](O2)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O)CO)O)O)O
FormulaC12 H20 O10
NameNEOAGAROBIOSE
ChEMBL
DrugBank
ZINCZINC000095635529
PDB chain4ak7 Chain B Residue 1403 [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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PDB4ak7 Analysis of Keystone Enzyme in Agar Hydrolysis Provides Insight Into the Degradation (of a Polysaccharide from) Red Seaweeds.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		W127 T165 Q180 H244 D245 K260 E262 R273 H302 Q303
Binding residue
(residue number reindexed from 1)		W98 T136 Q151 H215 D216 K231 E233 R244 H273 Q274
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) I44
Catalytic site (residue number reindexed from 1) I15
Enzyme Commision number ?
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4ak7, PDBe:4ak7, PDBj:4ak7
PDBsum4ak7
PubMed22393053
UniProtB5CY74

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