Structure of PDB 5ie4 Chain B Binding Site BS01

Receptor Information

>5ie4 Chain B (length=264) Species: 29856 (Clonostachys rosea)

MRTRSTISTPNGITWYYEQEGTGPDVVLVPDGLGECQMFDSSVSQIAAQG
FRVTTFDMPGMSRSAKAPPETYTEVTAQKLASYVISVLDALDIKHATVWG
CASGASTVVALLLGYPDRIRNAMCHELPTKLLDHLSNTAVLEDEEISKIL
ANVMLNDVSGGSEAWQAMGDEVHARLHKNYPVWARGYPRTIPPSAPVKDL
EALRGKPLDWTVGAATPTESFFDNIVTATKAGVNIGLLPGMHFPYVSHPD
VFAKYVVETTQKHL

Ligand information

• Ligand ID: 36J
• InChI: InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14+/m0/s1
• InChIKey: FPQFYIAXQDXNOR-QDKLYSGJSA-N
• SMILES:
  CACTVS 3.385: C[CH]1CCC[CH](O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1
  OpenEye OEToolkits 1.9.2: CC1CCCC(CCCC=Cc2cc(cc(c2C(=O)O1)O)O)O
  CACTVS 3.385: C[C@H]1CCC[C@H](O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1
  OpenEye OEToolkits 1.9.2: C[C@H]1CCC[C@@H](CCC/C=C/c2cc(cc(c2C(=O)O1)O)O)O
  ACDLabs 12.01: O=C1OC(CCCC(O)CCCC=Cc2cc(O)cc(O)c12)C
• Formula: C18 H24 O5
• Name: (3S,7R,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one
• ChEMBL: CHEMBL371463
• ZINC: ZINC000004025169
• PDB chain: 5ie4 Chain B Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5ie4 Enhanced alph-Zearalenol Hydrolyzing Activity of a Mycoestrogen-Detoxifying Lactonase by Structure-Based Engineering
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): G32 L33 A102 S103 M154 V158 W183 I191 P192 H242
• Binding residue (residue number reindexed from 1): G32 L33 A102 S103 M154 V158 W183 I191 P192 H242
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0016787 hydrolase activity

Biological Process

• GO:0009636 response to toxic substance

External links

• PDB: RCSB:5ie4, PDBe:5ie4, PDBj:5ie4
• PDBsum: 5ie4
• UniProt: Q8NKB0|ZHD_BIOOC Zearalenone hydrolase (Gene Name=zhd101)