Structure of PDB 7ov8 Chain A Binding Site BS02

Receptor Information

>7ov8 Chain A (length=303) Species: 9823 (Sus scrofa)

TPTPILRFVAVGDWGGVPNAPFHTAREMANAKAIATTVKTLGADFILSLG
DNFYFTGVHDAKDKRFQETFEDVFSDPSLRNVPWHVLAGNHDHLGNVSAQ
IAYSKISKRWNFPSPYYRLRFKIPRSNVSVAIFMLDTVTLCGNSDDFVSQ
QPERPRNLALARTQLAWIKKQLAAAKEDYVLVAGHYPVWSIAEHGPTHCL
VKQLLPLLTTHKVTAYLCGHDHNLQYLQDENGLGFVLSGAGNFMDPSKKH
LRKVPNGYLRFHFGAENSLGGFAYVEITPKEMSVTYIEASGKSLFKTKLP
RRA

Ligand information

• Ligand ID: EPE
• InChI: InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)
• InChIKey: JKMHFZQWWAIEOD-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04: O=S(=O)(O)CCN1CCN(CCO)CC1
  OpenEye OEToolkits 1.5.0: C1CN(CCN1CCO)CCS(=O)(=O)O
  CACTVS 3.341: OCCN1CCN(CC1)CC[S](O)(=O)=O
• Formula: C8 H18 N2 O4 S
• Name: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID;
  HEPES
• ChEMBL: CHEMBL1232545
• DrugBank: DB16872
• ZINC: ZINC000019203136
• PDB chain: 7ov8 Chain A Residue 702

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7ov8 Rational Design of Potent Inhibitors of a Metallohydrolase Using a Fragment-Based Approach.
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): H94 N144 D147
• Binding residue (residue number reindexed from 1): H93 N143 D146
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.1.3.2: acid phosphatase.

Gene Ontology

Molecular Function

• GO:0003993 acid phosphatase activity
• GO:0016787 hydrolase activity

External links

• PDB: RCSB:7ov8, PDBe:7ov8, PDBj:7ov8
• PDBsum: 7ov8
• PubMed: 34331400
• UniProt: P09889|PPA5_PIG Tartrate-resistant acid phosphatase type 5 (Gene Name=ACP5)