Structure of PDB 1aec Chain A Binding Site BS01

Receptor Information

>1aec Chain A (length=218) Species: 3625 (Actinidia chinensis)

LPSYVDWRSAGAVVDIKSQGECGGCWAFSAIATVEGINKIVTGVLISLSE
QELIDCGRTQNTRGCNGGYITDGFQFIINNGGINTEENYPYTAQDGECNV
DLQNEKYVTIDTYENVPYNNEWALQTAVTYQPVSVALDAAGDAFKQYSSG
IFTGPCGTAIDHAVTIVGYGTEGGIDYWIVKNSWDTTWGEEGYMRILRNV
GGAGTCGIATMPSYPVKY

Ligand information

• Ligand ID: E64
• InChI: InChI=1S/C15H29N5O5/c1-9(2)7-10(20-14(25)11(21)8-12(22)23)13(24)18-5-3-4-6-19-15(16)17/h9-11,21H,3-8H2,1-2H3,(H,18,24)(H,20,25)(H,22,23)(H4,16,17,19)/p+1/t10-,11-/m0/s1
• InChIKey: QPQNJAXBPHVASB-QWRGUYRKSA-O
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(C)C[C@@H](C(=O)NCCCCNC(=[NH2+])N)NC(=O)[C@H](CC(=O)O)O
  OpenEye OEToolkits 1.5.0: CC(C)CC(C(=O)NCCCCNC(=[NH2+])N)NC(=O)C(CC(=O)O)O
  CACTVS 3.341: CC(C)C[C@H](NC(=O)[C@@H](O)CC(O)=O)C(=O)NCCCCNC(N)=[NH2+]
  CACTVS 3.341: CC(C)C[CH](NC(=O)[CH](O)CC(O)=O)C(=O)NCCCCNC(N)=[NH2+]
  ACDLabs 10.04: O=C(O)CC(O)C(=O)NC(C(=O)NCCCCNC(=[NH2+])\N)CC(C)C
• Formula: C15 H30 N5 O5
• Name: N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]-GUANIDINE
• DrugBank: DB04276
• PDB chain: 1aec Chain A Residue 219

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1aec Crystal structure of an actinidin-E-64 complex.
• Resolution: 1.86 Å
• Binding residue (original residue number in PDB): Q19 G23 C25 N61 R63 N66 G67 G68 Y69 D161 H162
• Binding residue (residue number reindexed from 1): Q19 G23 C25 N61 R63 N66 G67 G68 Y69 D161 H162
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): Q19 C25 H162 N182
• Catalytic site (residue number reindexed from 1): Q19 C25 H162 N182
• Enzyme Commision number: 3.4.22.14: actinidain.

Gene Ontology

Molecular Function

• GO:0008234 cysteine-type peptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:1aec, PDBe:1aec, PDBj:1aec
• PDBsum: 1aec
• PubMed: 1606141
• UniProt: P00785|ACTN_ACTCC Actinidain (Gene Name=ACT1A)