Structure of PDB 3lm4 Chain C Binding Site BS02

Receptor Information

>3lm4 Chain C (length=325) Species: 101510 (Rhodococcus jostii RHA1)

DARFDIAHLARAELFSPKPQETLDFFTKFLGMYVTHREGQSVYLRGYEDP
YPWSLKITEAPEAGMGHAAMRTSSPEALERRAKSLTDGNVDGTWSEDQFG
YGKTFEYQSPDGHNLQLLWEAEKYVAPPELRSKILTRPSKKPLQGIPVKR
IDHLNLMSSDVTAVKDSFERHLGFRTTERVVDGNVEIGAWMSSNLLGHEV
ACMRDMTGGHGKLHHLAFFYGTGQHNIDAVEMFRDYDIQIEAGPDKHGIT
QSQFLYVFEPGGNRIELFGEAGYLHLDPDAETKTWQMSDIDTGLAVGGAK
LPWESYFTYGTPSPLSLDQHIEKYA

Ligand information

• Ligand ID: HPX
• InChI: InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,14H,(H,15,16)/b7-4+,11-8-
• InChIKey: RDRDHXDYMGUCKE-KXBBGWRGSA-N
• SMILES:
  CACTVS 3.385: OC(=O)C(/O)=C/C=C/C(=O)c1ccccc1
  OpenEye OEToolkits 1.7.5: c1ccc(cc1)C(=O)/C=C/C=C(/C(=O)O)\O
  CACTVS 3.385: OC(=O)C(O)=CC=CC(=O)c1ccccc1
  OpenEye OEToolkits 1.7.5: c1ccc(cc1)C(=O)C=CC=C(C(=O)O)O
  ACDLabs 10.04: O=C(\C=C\C=C(/O)C(=O)O)c1ccccc1
• Formula: C12 H10 O4
• Name: (2Z,4E)-2-HYDROXY-6-OXO-6-PHENYLHEXA-2,4-DIENOIC ACID
• DrugBank: DB07914
• PDB chain: 3lm4 Chain C Residue 406

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3lm4 Crystal Structure of 2,3-Dihydroxy Biphenyl dioxygenase from Rhodococcus sp. (strain RHA1)
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): I189 W192 M205 R206 H249 Y308 F309
• Binding residue (residue number reindexed from 1): I187 W190 M203 R204 H247 Y306 F307
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H155 H200 H217 H249 Y258 E268
• Catalytic site (residue number reindexed from 1): H153 H198 H215 H247 Y256 E266
• Enzyme Commision number: 1.13.11.2: catechol 2,3-dioxygenase.

Gene Ontology

Molecular Function

• GO:0018577 catechol 2,3-dioxygenase activity
• GO:0046872 metal ion binding
• GO:0051213 dioxygenase activity

External links

• PDB: RCSB:3lm4, PDBe:3lm4, PDBj:3lm4
• PDBsum: 3lm4
• UniProt: Q0S9X1