Structure of PDB 3w1w Chain A Binding Site BS02

Receptor Information

>3w1w Chain A (length=359) Species: 9606 (Homo sapiens)

RKPKTGILMLNMGGPETLGDVHDFLLRLFLDRDLMTLPIQNKLAPFIAKR
LTPKIQEQYRRIGGGSPIKIWTSKQGEGMVKLLDELSPNTAPHKYYIGFR
YVHPLTEEAIEEMERDGLERAIAFTQYPQYSCSTTGSSLNAIYRYYNQVG
RKPTMKWSTIDRWPTHHLLIQCFADHILKELDHFPLEKRSEVVILFSAHS
LPMSVVNRGDPYPQEVSATVQKVMERLEYCNPYRLVWQSKVGPMPWLGPQ
TDESIKGLCERGRKNILLVPIAFTSDHIETLYELDIEYSQVLAKECGVEN
IRRAESLNGNPLFSKALADLVHSHIQSNELCSKQLTLSCPLCVNPVCRET
KSFFTSQQL

Ligand information

• Ligand ID: SAL
• InChI: InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
• InChIKey: YGSDEFSMJLZEOE-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04: O=C(O)c1ccccc1O
  OpenEye OEToolkits 1.5.0: c1ccc(c(c1)C(=O)O)O
  CACTVS 3.341: OC(=O)c1ccccc1O
• Formula: C7 H6 O3
• Name: 2-HYDROXYBENZOIC ACID;
  SALICYLIC ACID
• ChEMBL: CHEMBL424
• DrugBank: DB00936
• ZINC: ZINC000000001554
• PDB chain: 3w1w Chain A Residue 1505

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3w1w Salicylic Acid induces mitochondrial injury by inhibiting ferrochelatase heme biosynthesis activity
• Resolution: 2.006 Å
• Binding residue (original residue number in PDB): P277 L311
• Binding residue (residue number reindexed from 1): P213 L247
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): M76 L92 L98 R164 Y165 H263 D340 E343 E347
• Catalytic site (residue number reindexed from 1): M12 L28 L34 R100 Y101 H199 D276 E279 E283
• Enzyme Commision number: 4.98.1.1: protoporphyrin ferrochelatase.

Gene Ontology

Molecular Function

• GO:0004325 ferrochelatase activity

Biological Process

• GO:0006783 heme biosynthetic process

External links

• PDB: RCSB:3w1w, PDBe:3w1w, PDBj:3w1w
• PDBsum: 3w1w
• PubMed: 24043703
• UniProt: P22830|HEMH_HUMAN Ferrochelatase, mitochondrial (Gene Name=FECH)