Structure of PDB 1qrd Chain A Binding Site BS02

Receptor Information

>1qrd Chain A (length=273) Species: 10117 (Rattus rattus)

AVRRALIVLAHAERTSFNYAMKEAAVEALKKKGWEVVESDLYAMNFNPLI
SRNDITGEPKDSENFQYPVESSLAYKEGRLSPDIVAEQKKLEAADLVIFQ
FPLYWFGVPAILKGWFERVLVAGFAYTYATMYDKGPFQNKKTLLSITTGG
SGSMYSLQGVHGDMNVILWPIQSGILRFCGFQVLEPQLVYSIGHTPPDAR
VQVLEGWKKRLETVWEESPLYFAPSSLFDLNFQAGFLLKKEVQEEQKKNK
FGLSVGHHLGKSIPADNQIKARK

Ligand information

• Ligand ID: CBD
• InChI: InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-16-7-3-4-8-19(16)49(40,41)42)37-29(36-27)34-17-10-9-13(11-20(17)50(43,44)45)32-18-12-21(51(46,47)48)24(31)23-22(18)25(38)14-5-1-2-6-15(14)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)
• InChIKey: YKCWQPZFAFZLBI-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04: Clc1nc(nc(n1)Nc5ccc(Nc4cc(c(N)c3C(=O)c2ccccc2C(=O)c34)S(=O)(=O)O)cc5S(=O)(=O)O)Nc6ccccc6S(=O)(=O)O
  OpenEye OEToolkits 1.5.0: c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)N)S(=O)(=O)O)Nc4ccc(c(c4)S(=O)(=O)O)Nc5nc(nc(n5)Cl)Nc6ccccc6S(=O)(=O)O
  CACTVS 3.341: Nc1c(cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccccc4[S](O)(=O)=O)n3)c(c2)[S](O)(=O)=O)c5C(=O)c6ccccc6C(=O)c15)[S](O)(=O)=O
• Formula: C29 H20 Cl N7 O11 S3
• Name: CIBACRON BLUE
• ChEMBL: CHEMBL572528
• DrugBank: DB02633
• ZINC: ZINC000085427635
• PDB chain: 1qrd Chain A Residue 275

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1qrd The three-dimensional structure of NAD(P)H:quinone reductase, a flavoprotein involved in cancer chemoprotection and chemotherapy: mechanism of the two-electron reduction.
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): G149 H194
• Binding residue (residue number reindexed from 1): G149 H194
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): G149 Y155 H161
• Catalytic site (residue number reindexed from 1): G149 Y155 H161
• Enzyme Commision number: 1.6.5.2: NAD(P)H dehydrogenase (quinone).

Gene Ontology

Molecular Function

• GO:0003955 NAD(P)H dehydrogenase (quinone) activity
• GO:0004784 superoxide dismutase activity
• GO:0008753 NADPH dehydrogenase (quinone) activity
• GO:0016491 oxidoreductase activity
• GO:0042802 identical protein binding
• GO:0050136 NADH:ubiquinone reductase (non-electrogenic) activity

Biological Process

• GO:0000209 protein polyubiquitination
• GO:0002931 response to ischemia
• GO:0006116 NADH oxidation
• GO:0006743 ubiquinone metabolic process
• GO:0006801 superoxide metabolic process
• GO:0006979 response to oxidative stress
• GO:0007584 response to nutrient
• GO:0009410 response to xenobiotic stimulus
• GO:0009725 response to hormone
• GO:0009743 response to carbohydrate
• GO:0014070 response to organic cyclic compound
• GO:0014075 response to amine
• GO:0019430 removal of superoxide radicals
• GO:0030163 protein catabolic process
• GO:0032355 response to estradiol
• GO:0032496 response to lipopolysaccharide
• GO:0033574 response to testosterone
• GO:0034599 cellular response to oxidative stress
• GO:0042177 negative regulation of protein catabolic process
• GO:0042360 vitamin E metabolic process
• GO:0042373 vitamin K metabolic process
• GO:0043066 negative regulation of apoptotic process
• GO:0043279 response to alkaloid
• GO:0043525 positive regulation of neuron apoptotic process
• GO:0045087 innate immune response
• GO:0045454 cell redox homeostasis
• GO:0045471 response to ethanol
• GO:0051602 response to electrical stimulus
• GO:0070301 cellular response to hydrogen peroxide
• GO:0070995 NADPH oxidation
• GO:0071248 cellular response to metal ion
• GO:0110076 negative regulation of ferroptosis
• GO:1904772 response to tetrachloromethane
• GO:1904844 response to L-glutamine
• GO:1904880 response to hydrogen sulfide
• GO:1905395 response to flavonoid

Cellular Component

• GO:0005634 nucleus
• GO:0005737 cytoplasm
• GO:0005829 cytosol
• GO:0030425 dendrite
• GO:0043025 neuronal cell body

External links

• PDB: RCSB:1qrd, PDBe:1qrd, PDBj:1qrd
• PDBsum: 1qrd
• PubMed: 7568029
• UniProt: P05982|NQO1_RAT NAD(P)H dehydrogenase [quinone] 1 (Gene Name=Nqo1)