Structure of PDB 6obx Chain A Binding Site BS02

Receptor Information
>6obx Chain A (length=496) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PYSPNTQQGRTSIVHLFEWRWVDIALECERYLAPKGFGGVQVSPPNENVA
IYNPFRPWWERYQPVSYKLCTRSGNEDEFRNMVTRCNNVGVRIYVDAVIN
HMCGNAVSAGTSSTCGSYFNPGSRDFPAVPYSGWDFNDGKCKTGSGDIEN
YNDATQVRDCRLTGLLDLALEKDYVRSKIAEYMNHLIDIGVAGFRLDASK
HMWPGDIKAILDKLHNLNSNWFPAGSKPFIYQEVIDLGGEPIKSSDYFGN
GRVTEFKYGAKLGTVIRKWNGEKMSYLKNWGEGWGFVPSDRALVFVDNHD
NQRGHGAGGASILTFWDARLYKMAVGFMLAHPYGFTRVMSSYRWPRQFQN
GNDVNDWVGPPNNNGVIKEVTINPDTTCGNDWVCEHRWRQIRNMVIFRNV
VDGQPFTNWYDNGSNQVAFGRGNRGFIVFNNDDWSFSLTLQTGLPAGTYC
DVISGDKINGNCTGIKIYVSDDGKAHFSISNSAEDPFIAIHAESKL
Ligand information
Ligand IDZXU
InChIInChI=1S/C36H32N2O12/c39-22-7-2-19(3-8-22)14-24(38-31(46)11-5-20-4-9-25(41)27(43)15-20)36(48)37-12-1-13-49-35-33(47)32-29(45)17-23(40)18-30(32)50-34(35)21-6-10-26(42)28(44)16-21/h2-11,15-18,24,39-45H,1,12-14H2,(H,37,48)(H,38,46)/b11-5+/t24-/m0/s1
InChIKeyIRVRXEMGBYHLMY-REHZOHHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C[C@@H](C(=O)NCCCOC2=C(Oc3cc(cc(c3C2=O)O)O)c4ccc(c(c4)O)O)NC(=O)/C=C/c5ccc(c(c5)O)O)O
OpenEye OEToolkits 2.0.7c1cc(ccc1CC(C(=O)NCCCOC2=C(Oc3cc(cc(c3C2=O)O)O)c4ccc(c(c4)O)O)NC(=O)C=Cc5ccc(c(c5)O)O)O
CACTVS 3.385Oc1ccc(C[CH](NC(=O)C=Cc2ccc(O)c(O)c2)C(=O)NCCCOC3=C(Oc4cc(O)cc(O)c4C3=O)c5ccc(O)c(O)c5)cc1
ACDLabs 12.01N(C(C(=O)NCCCOC=1C(=O)c3c(OC=1c2ccc(c(c2)O)O)cc(cc3O)O)Cc4ccc(cc4)O)C(=O)[C@H]=[C@H]c5ccc(c(c5)O)O
CACTVS 3.385Oc1ccc(C[C@H](NC(=O)/C=C/c2ccc(O)c(O)c2)C(=O)NCCCOC3=C(Oc4cc(O)cc(O)c4C3=O)c5ccc(O)c(O)c5)cc1
FormulaC36 H32 N2 O12
NameN-(3-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl]oxy}propyl)-Nalpha-[(2E)-3-(3,4-dihydroxyphenyl )prop-2-enoyl]-L-tyrosinamide;
synthetic Montbretin A analogue
ChEMBL
DrugBank
ZINC
PDB chain6obx Chain A Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6obx Synthesis of montbretin A analogues yields potent competitive inhibitors of human pancreatic alpha-amylase.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		W58 W59 Y62 H101 L162 T163 L165 D197 H201 E233 I235 D300
Binding residue
(residue number reindexed from 1)		W58 W59 Y62 H101 L162 T163 L165 D197 H201 E233 I235 D300
Annotation score1
Enzymatic activity
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6obx, PDBe:6obx, PDBj:6obx
PDBsum6obx
PubMed32206255
UniProtP04746|AMYP_HUMAN Pancreatic alpha-amylase (Gene Name=AMY2A)

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