Structure of PDB 2b24 Chain C Binding Site BS03

Receptor Information

>2b24 Chain C (length=440)

MLSNELRQTLQKGLHDVNSDWTVPAAIINDPEVHDVERERIFGHAWVFLA
HESEIPERGDYVVRYISEDQFIVCRDEGGEIRGHLNACRHRGMQVCRAEM
GNTSHFRCPYHGWTYSNTGSLVGVPAGKDAYGNQLKKSDWNLRPMPNLAS
YKGLIFGSLDPHADSLEDYLGDLKFYLDIVLDRSDAGLQVVGAPQRWVID
ANWKLGADNFVGDAYHTMMTHRSMVELGLAPPDPQFALYGEHIHTGHGHG
LGIIGPPPGMPLPEFMGLPENIVEELERRLTPEQVEIFRPTAFIHGTVFP
NLSIGNFLMGKDHLSAPTAFLTLRLWHPLGPDKMEVMSFFLVEKDAPDWF
KDESYKSYLRTFGISGGFEQDDAENWRSITRVMGGQFAKTGELNYQMGRG
VLEPDPNWTGPGEAYPLDYAEANQRNFLEYWMQLMLAESP

Ligand information

• Ligand ID: IND
• InChI: InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
• InChIKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [nH]1ccc2ccccc12
  OpenEye OEToolkits 1.5.0: c1ccc2c(c1)cc[nH]2
  ACDLabs 10.04: c1cccc2c1ccn2
• Formula: C8 H7 N
• Name: INDOLE
• ChEMBL: CHEMBL15844
• DrugBank: DB04532
• ZINC: ZINC000014516984
• PDB chain: 2b24 Chain C Residue 503

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2b24 Structure and Increased Thermostability of Rhodococcus sp. Naphthalene 1,2-Dioxygenase.
• Resolution: 3.0 Å
• Binding residue (original residue number in PDB): D213 H295 F307
• Binding residue (residue number reindexed from 1): D213 H295 F307
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H111 D213 H216 H221 D372
• Catalytic site (residue number reindexed from 1): H111 D213 H216 H221 D372
• Enzyme Commision number: 1.14.12.12: naphthalene 1,2-dioxygenase.

Gene Ontology

Molecular Function

• GO:0005506 iron ion binding
• GO:0046872 metal ion binding
• GO:0051213 dioxygenase activity
• GO:0051537 2 iron, 2 sulfur cluster binding

Biological Process

• GO:0009056 catabolic process
• GO:0044237 cellular metabolic process

External links

• PDB: RCSB:2b24, PDBe:2b24, PDBj:2b24
• PDBsum: 2b24
• PubMed: 16237006
• UniProt: Q9X3R9