Structure of PDB 4c4z Chain A Binding Site BS01

Receptor Information

>4c4z Chain A (length=318) Species: 9606 (Homo sapiens)

TSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIP
ALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQA
VFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANP
VFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLF
VNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKS
LGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMD
KPTEVNQILIKWLDSDAR

Ligand information

• Ligand ID: W9L
• InChI: InChI=1S/C13H14N2O/c1-2-14-13(16)15-12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,2H2,1H3,(H2,14,15,16)
• InChIKey: SMNYGFHWZXVHCR-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: CCNC(=O)Nc1cccc2c1cccc2
  CACTVS 3.385: CCNC(=O)Nc1cccc2ccccc12
  ACDLabs 12.01: O=C(NCC)Nc2cccc1ccccc12
• Formula: C13 H14 N2 O
• Name: 1-ethyl-3-naphthalen-1-ylurea
• ZINC: ZINC000000395065
• PDB chain: 4c4z Chain A Residue 1548

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4c4z A Combination of Spin Diffusion Methods for the Determination of Protein-Ligand Complex Structural Ensembles.
• Resolution: 2.06 Å
• Binding residue (original residue number in PDB): F267 D335 Y383 Y466 V498 H524
• Binding residue (residue number reindexed from 1): F38 D106 Y154 Y237 V269 H295
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): F267 H334 D335 W336 N359 N378 Y383 Y466 D496 H524
• Catalytic site (residue number reindexed from 1): F38 H105 D106 W107 N130 N149 Y154 Y237 D267 H295
• Enzyme Commision number: 3.1.3.76: lipid-phosphate phosphatase.
  3.3.2.10: soluble epoxide hydrolase.

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity

External links

• PDB: RCSB:4c4z, PDBe:4c4z, PDBj:4c4z
• PDBsum: 4c4z
• PubMed: 25877959
• UniProt: P34913|HYES_HUMAN Bifunctional epoxide hydrolase 2 (Gene Name=EPHX2)