Structure of PDB 1xh0 Chain A Binding Site BS01

Receptor Information

>1xh0 Chain A (length=496) Species: 9606 (Homo sapiens)

QYSPNTQQGRTSIVHLFEWRWVDIALECERYLAPKGFGGVQVSPPNENVA
IYNPFRPWWERYQPVSYKLCTRSGNEDEFRNMVTRCNNVGVRIYVDAVIN
HMCGNAVSAGTSSTCGSYFNPGSRDFPAVPYSGWDFNDGKCKTGSGDIEN
YNDATQVRDCRLTGLLDLALEKDYVRSKIAEYMNHLIDIGVAGFRLDASK
HMWPGDIKAILDKLHNLNSNWFPAGSKPFIYQEVIDLGGEPIKSSDYFGN
GRVTEFKYGAKLGTVIRKWNGEKMSYLKNWGEGWGFVPSDRALVFVDSHD
NQRGHGAGGASILTFWDARLYKMAVGFMLAHPYGFTRVMSSYRWPRQFQN
GNDVNDWVGPPNNNGVIKEVTINPDTTCGNDWVCEHRWRQIRNMVIFRNV
VDGQPFTNWYDNGSNQVAFGRGNRGFIVFNNDDWSFSLTLQTGLPAGTYC
DVISGDKINGNCTGIKIYVSDDGKAHFSISNSAEDPFIAIHAESKL

Ligand information

• Ligand ID: AAO
• InChI: InChI=1S/C37H63NO28/c1-8-15(18(46)25(53)34(58-8)64-31-13(6-42)62-37(28(56)23(31)51)65-30-12(5-41)59-33(57)24(52)21(30)49)38-10-2-9(3-39)29(20(48)16(10)44)63-36-27(55)22(50)32(14(7-43)61-36)66-35-26(54)19(47)17(45)11(4-40)60-35/h2,8,10-57H,3-7H2,1H3/t8-,10+,11-,12-,13-,14-,15-,16+,17-,18+,19+,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+,34-,35-,36-,37-/m1/s1
• InChIKey: HAWINQMQXQMONI-OBPZNAFQSA-N
• SMILES:
  CACTVS 3.341: C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](O)[CH](O)O[CH]3CO)[CH](O)[CH](O)[CH]1N[CH]4C=C(CO)[CH](O[CH]5O[CH](CO)[CH](O[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)[CH](O)[CH]5O)[CH](O)[CH]4O
  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[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)CO
  ACDLabs 10.04: O(C1C(OC(O)C(O)C1O)CO)C6OC(C(OC5OC(C)C(NC4C=C(CO)C(OC3OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)C(O)C4O)C(O)C5O)C(O)C6O)CO
  OpenEye OEToolkits 1.5.0: CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)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[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]4C=C(CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O
• Formula: C37 H63 N O28
• Name: ACARBOSE DERIVED HEXASACCHARIDE;
  4,6-DIDEOXY-4-{[4-[(4-O-HEXOPYRANOSYLHEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}HEXOPYRANOSYL-(1->4)HEXOPYRANOSYL-(1->4)HEXOPYRANOSE
• DrugBank: DB04618
• ZINC: ZINC000261527162
• PDB chain: 1xh0 Chain A Residue 500

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1xh0 Structural and mechanistic studies of chloride induced activation of human pancreatic alpha-amylase
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): W58 W59 Q63 H101 Y151 T163 L165 D197 A198 K200 H201 E233 E240 H299 D300 H305
• Binding residue (residue number reindexed from 1): W58 W59 Q63 H101 Y151 T163 L165 D197 A198 K200 H201 E233 E240 H299 D300 H305
• Annotation score: 1
• Binding affinity: BindingDB: Ki=1250nM

Enzymatic activity

• Catalytic site (original residue number in PDB): D197
• Catalytic site (residue number reindexed from 1): D197
• 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:1xh0, PDBe:1xh0, PDBj:1xh0
• PDBsum: 1xh0
• PubMed: 15722449
• UniProt: P04746|AMYP_HUMAN Pancreatic alpha-amylase (Gene Name=AMY2A)