Structure of PDB 3wn6 Chain A Binding Site BS02

Receptor Information

>3wn6 Chain A (length=404) Species: 39947 (Oryza sativa Japonica Group)

MQVLFQGFNWESWKENGGWYNFLMGKVDDIAAAGITHVWLPPPSHSVGEQ
GYMPGRLYDLDASKYGNEAQLKSLIEAFHGKGVQVIADIVINHRTAEHKD
GRGIYCLFEGGTPDSRLDWGPHMICRDDPYGDGTGNPDTGADFAAAPDID
HLNKRVQRELIGWLDWLKMDIGFDAWRLDFAKGYSADMAKIYIDATEPSF
AVAEIWTSMANGGDGKPNYDQNAHRQELVNWVDRVGGANSNATAFDFTTK
GILNVAVEGELWRLRGEDGKAPGMIGWWPAKATTFVDNHDTGSTQHLWPF
PSDKVMQGYAYILTHPGNPCIFYDHFFDWGLKEEIERLVSIRNRQGIHPA
SELRIMEADSDLYLAEIDGKVITKIGPRYDVEHLIPEGFQVVAHGDGYAI
WEKI

Ligand information

• Ligand ID: CA
• InChI: InChI=1S/Ca/q+2
• InChIKey: BHPQYMZQTOCNFJ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Ca++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Ca+2]
• Formula: Ca
• Name: CALCIUM ION
• DrugBank: DB14577
• PDB chain: 3wn6 Chain A Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3wn6 Crystal structure of alpha-amylase from Oryza sativa: molecular insights into enzyme activity and thermostability
• Resolution: 2.16 Å
• Binding residue (original residue number in PDB): D152 D166 F167 A170 P171 D172
• Binding residue (residue number reindexed from 1): D128 D142 F143 A146 P147 D148
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): D203 E228 D314
• Catalytic site (residue number reindexed from 1): D179 E204 D290
• Enzyme Commision number: 3.2.1.1: alpha-amylase.

Gene Ontology

Molecular Function

• GO:0004556 alpha-amylase activity
• GO:0005509 calcium ion binding
• GO:0043169 cation binding

Biological Process

• GO:0005975 carbohydrate metabolic process

External links

• PDB: RCSB:3wn6, PDBe:3wn6, PDBj:3wn6
• PDBsum: 3wn6
• PubMed: 25036124
• UniProt: P17654|AMY1_ORYSJ Alpha-amylase (Gene Name=AMY1.1)