Structure of PDB 3t3z Chain C Binding Site BS02

Receptor Information

>3t3z Chain C (length=464) Species: 9606 (Homo sapiens)

KLPPGPFPLPIIGNLFQLELKNIPKSFTRLAQRFGPVFTLYVGSQRMVVM
HGYKAVKEALLDYKDEFSGRGDLPAFHAHRDRGIIFNNGPTWKDIRRFSL
TTLRNYGMGKQGNESRIQREAHFLLEALRKTQGQPFDPTFLIGCAPCNVI
ADILFRKHFDYNDEKFLRLMYLFNENFHLLSTPWLQLYNNFPSFLHYLPG
SHRKVIKNVAEVKEYVSERVKEHHQSLDPNCPRDLTDCLLVEMEKEKHSA
ERLYTMDGITVTVADLFFAGTETTSTTLRYGLLILMKYPEIEEKLHEEID
RVIGPSRIPAIKDRQEMPYMDAVVHEIQRFITLVPSNLPHEATRDTIFRG
YLIPKGTVVVPTLDSVLYDNQEFPDPEKFKPEHFLNENGKFKYSDYFKPF
STGKRVCAGEGLARMELFLLLCAILQHFNLKPLVDPKDIDLSPIHIGFGC
IPPRYKLCVIPRSH

Ligand information

• Ligand ID: 9PL
• InChI: InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1
• InChIKey: QCHFTSOMWOSFHM-WPRPVWTQSA-N
• SMILES:
  CACTVS 3.370: CC[CH]1[CH](COC1=O)Cc2cncn2C
  CACTVS 3.370
  OpenEye OEToolkits 1.7.2: CC[C@H]1[C@H](COC1=O)Cc2cncn2C
  OpenEye OEToolkits 1.7.2: CCC1C(COC1=O)Cc2cncn2C
  ACDLabs 12.01: O=C2OCC(Cc1n(cnc1)C)C2CC
• Formula: C11 H16 N2 O2
• Name: (3S,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one;
  PILOCARPINE
• ChEMBL: CHEMBL550
• DrugBank: DB01085
• ZINC: ZINC000000075008
• PDB chain: 3t3z Chain C Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3t3z Structural comparison of cytochromes P450 2A6, 2A13, and 2E1 with pilocarpine.
• Resolution: 2.35 Å
• Binding residue (original residue number in PDB): F116 F207 A299 T303 L368 F478
• Binding residue (residue number reindexed from 1): F86 F177 A269 T273 L338 F448
• Annotation score: 1
• Binding affinity: MOAD: Ki=765uM

Enzymatic activity

• Catalytic site (original residue number in PDB): T303 F430 C437
• Catalytic site (residue number reindexed from 1): T273 F400 C407
• Enzyme Commision number: 1.14.13.n7: 4-nitrophenol 2-hydroxylase.
  1.14.14.1: unspecific monooxygenase.

Gene Ontology

Molecular Function

• GO:0004497 monooxygenase activity
• GO:0005506 iron ion binding
• GO:0008392 arachidonate epoxygenase activity
• GO:0016491 oxidoreductase activity
• GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
• GO:0016709 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD(P)H as one donor, and incorporation of one atom of oxygen
• GO:0016712 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen
• GO:0018601 4-nitrophenol 2-monooxygenase activity
• GO:0019825 oxygen binding
• GO:0019899 enzyme binding
• GO:0020037 heme binding
• GO:0030544 Hsp70 protein binding
• GO:0046872 metal ion binding
• GO:0051879 Hsp90 protein binding
• GO:0070330 aromatase activity
• GO:0120319 long-chain fatty acid omega-1 hydroxylase activity

Biological Process

• GO:0001676 long-chain fatty acid metabolic process
• GO:0002933 lipid hydroxylation
• GO:0006631 fatty acid metabolic process
• GO:0006805 xenobiotic metabolic process
• GO:0008202 steroid metabolic process
• GO:0009617 response to bacterium
• GO:0016098 monoterpenoid metabolic process
• GO:0018885 carbon tetrachloride metabolic process
• GO:0018910 benzene metabolic process
• GO:0018960 4-nitrophenol metabolic process
• GO:0019373 epoxygenase P450 pathway
• GO:0042197 halogenated hydrocarbon metabolic process
• GO:0042759 long-chain fatty acid biosynthetic process

Cellular Component

• GO:0005737 cytoplasm
• GO:0005739 mitochondrion
• GO:0005743 mitochondrial inner membrane
• GO:0005783 endoplasmic reticulum
• GO:0005789 endoplasmic reticulum membrane
• GO:0043231 intracellular membrane-bounded organelle

External links

• PDB: RCSB:3t3z, PDBe:3t3z, PDBj:3t3z
• PDBsum: 3t3z
• PubMed: 22051186
• UniProt: P05181|CP2E1_HUMAN Cytochrome P450 2E1 (Gene Name=CYP2E1)