Structure of PDB 1xd0 Chain A Binding Site BS01

Receptor Information

>1xd0 Chain A (length=496) Species: 9606 (Homo sapiens)

QYSPNTQQGRTSIVHLFEWRWVDIALECERYLAPKGFGGVQVSPPNENVA
IYNPFRPWWERYQPVSYKLCTRSGNEDEFRNMVTRCNNVGVRIYVDAVIN
HMCGNAVSAGTSSTCGSYFNPGSRDFPAVPYSGWDFNDGKCKTGSGDIEN
YNDATQVRDCRLTGLLDLALEKDYVRSKIAEYMNHLIDIGVAGFRLDASK
HMWPGDIKAILDKLHNLNSNWFPAGSKPFIYQEVIDLGGEPIKSSDYFGN
GRVTEFKYGAKLGTVIRKWNGEKMSYLKNWGEGWGFVPSDRALVFVDNHD
NQRGHGAGGASILTFWDARLYKMAVGFMLAHPYGFTRVMSSYRWPRQFQN
GNDVNDWVGPPNNNGVIKEVTINPDTTCGNDWVCEHRWRQIRNMVIFRNV
VDGQPFTNWYDNGSNQVAFGRGNRGFIVFNNDDWSFSLTLQTGLPAGTYC
DVISGDKINGNCTGIKIYVSDDGKAHFSISNSAEDPFIAIHAESKL

Ligand information

• Ligand ID: ARE
• InChI: InChI=1S/C31H53NO23/c1-7-13(16(39)22(45)29(49-7)54-26-11(5-35)50-28(48)21(44)19(26)42)32-9-2-8(3-33)25(18(41)14(9)37)53-31-24(47)20(43)27(12(6-36)52-31)55-30-23(46)17(40)15(38)10(4-34)51-30/h2,7,9-48H,3-6H2,1H3/t7-,9+,10-,11-,12-,13-,14+,15-,16+,17+,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29-,30-,31-/m1/s1
• InChIKey: JUCZMZWYUIRMPL-NPPSNIQKSA-N
• SMILES:
  CACTVS 3.341: C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)O[CH]2CO)[CH](O)[CH](O)[CH]1N[CH]3C=C(CO)[CH](O[CH]4O[CH](CO)[CH](O[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O)[CH](O)[CH]4O)[CH](O)[CH]3O
  OpenEye OEToolkits 1.5.0: CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)NC3C=C(C(C(C3O)O)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)CO
  OpenEye OEToolkits 1.5.0: C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)N[C@H]3C=C([C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)CO
  CACTVS 3.341: C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]3C=C(CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
  ACDLabs 10.04: O(C3C(=CC(NC2C(OC(OC1C(O)C(O)C(O)OC1CO)C(O)C2O)C)C(O)C3O)CO)C5OC(C(OC4OC(CO)C(O)C(O)C4O)C(O)C5O)CO
• Formula: C31 H53 N O23
• Name: ACARBOSE DERIVED PENTASACCHARIDE;
  4-O-(4,6-DIDEOXY-4-{[4-[(4-O-HEXOPYRANOSYLHEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}HE XOPYRANOSYL)HEXOPYRANOSE
• DrugBank: DB04453
• ZINC: ZINC000263620623
• PDB chain: 1xd0 Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1xd0 Acarbose Rearrangement Mechanism Implied by the Kinetic and Structural Analysis of Human Pancreatic alpha-Amylase in Complex with Analogues and Their Elongated Counterparts
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): W58 W59 Y62 Q63 H101 Y151 T163 D197 K200 H201 E233 E240 H299 D300 H305
• Binding residue (residue number reindexed from 1): W58 W59 Y62 Q63 H101 Y151 T163 D197 K200 H201 E233 E240 H299 D300 H305
• Annotation score: 1
• Binding affinity: MOAD: Ki=0.075uM
  PDBbind-CN: -logKd/Ki=7.12,Ki=0.075uM

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
• GO:0044245 polysaccharide digestion

Cellular Component

• GO:0005576 extracellular region
• GO:0005615 extracellular space
• GO:0070062 extracellular exosome

External links

• PDB: RCSB:1xd0, PDBe:1xd0, PDBj:1xd0
• PDBsum: 1xd0
• PubMed: 15736945
• UniProt: P04746|AMYP_HUMAN Pancreatic alpha-amylase (Gene Name=AMY2A)