Structure of PDB 1jfh Chain A Binding Site BS01

Receptor Information
>1jfh Chain A (length=496) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QYAPQTQSGRTSIVHLFEWRWVDIALECERYLGPKGFGGVQVSPPNENVV
VTNPSRPWWERYQPVSYKLCTRSGNENEFRDMVTRCNNVGVRIYVDAVIN
HMCGSGAAAGTGTTCGSYCNPGSREFPAVPYSAWDFNDGKCKTASGGIES
YNDPYQVRDCQLVGLLDLALEKDYVRSMIADYLNKLIDIGVAGFRIDASK
HMWPGDIKAVLDKLHNLNTNWFPAGSRPFIFQEVIDLGGEAIKSSEYFGN
GRVTEFKYGAKLGTVVRKWSGEKMSYLKNWGEGWGFMPSDRALVFVDNHD
NQRGHGAGGSSILTFWDARLYKIAVGFMLAHPYGFTRVMSSYRWARNFVN
GEDVNDWIGPPNNNGVIKEVTINADTTCGNDWVCEHRWREIRNMVWFRNV
VDGEPFANWWDNGSNQVAFGRGNRGFIVFNNDDWQLSSTLQTGLPGGTYC
DVISGDKVGNSCTGIKVYVSSDGTAQFSISNSAEDPFIAIHAESKL
Ligand information
Ligand IDMA3
InChIInChI=1S/C7H14O5S/c1-11-7-5(10)4(9)6(13)3(2-8)12-7/h3-10,13H,2H2,1H3/t3-,4-,5-,6-,7+/m1/s1
InChIKeyPFROTWRHYMLGHR-GKHCUFPYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COC1C(C(C(C(O1)CO)S)O)O
CACTVS 3.341CO[CH]1O[CH](CO)[CH](S)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)S)O)O
ACDLabs 10.04OC1C(O)C(S)C(OC1OC)CO
CACTVS 3.341CO[C@H]1O[C@H](CO)[C@@H](S)[C@H](O)[C@H]1O
FormulaC7 H14 O5 S
Namemethyl 4-thio-alpha-D-glucopyranoside;
O1-METHYL-4-DEOXY-4-THIO-ALPHA-D-GLUCOSE;
methyl 4-thio-alpha-D-glucoside;
methyl 4-thio-D-glucoside;
methyl 4-thio-glucoside
ChEMBL
DrugBankDB03406
ZINCZINC000005888009
PDB chain1jfh Chain B 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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PDB1jfh Structure of a pancreatic alpha-amylase bound to a substrate analogue at 2.03 A resolution.
Resolution2.03 Å
Binding residue
(original residue number in PDB)		W59 Q63 H305
Binding residue
(residue number reindexed from 1)		W59 Q63 H305
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=2.05,Ki=9mM
Enzymatic activity
Catalytic site (original residue number in PDB) D197 S226 D300
Catalytic site (residue number reindexed from 1) D197 S226 D300
Enzyme Commision number 3.2.1.1: alpha-amylase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004556 alpha-amylase activity
GO:0005509 calcium ion binding
GO:0016160 amylase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0031404 chloride ion binding
GO:0043169 cation binding
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0016052 carbohydrate catabolic process
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1jfh, PDBe:1jfh, PDBj:1jfh
PDBsum1jfh
PubMed9385631
UniProtP00690|AMYP_PIG Pancreatic alpha-amylase (Gene Name=AMY2)

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