Structure of PDB 3t3z Chain B Binding Site BS01

Receptor Information

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

KLPPGPFPLPIIGNLFQLELKNIPKSFTRLAQRFGPVFTLYVGSQRMVVM
HGYKAVKEALLDYKDEFSGRGDLPAFHAHRDRGIIFNNGPTWKDIRRFSL
TTLRNYGMGKQGNESRIQREAHFLLEALRKTQGQPFDPTFLIGCAPCNVI
ADILFRKHFDYNDEKFLRLMYLFNENFHLLSTPWLQLYNNFPSFLHYLPG
SHRKVIKNVAEVKEYVSERVKEHHQSLDPNCPRDLTDCLLVEMEKEKHSA
ERLYTMDGITVTVADLFFAGTETTSTTLRYGLLILMKYPEIEEKLHEEID
RVIGPSRIPAIKDRQEMPYMDAVVHEIQRFITLVPSNLPHEATRDTIFRG
YLIPKGTVVVPTLDSVLYDNQEFPDPEKFKPEHFLNENGKFKYSDYFKPF
STGKRVCAGEGLARMELFLLLCAILQHFNLKPLVDPKDIDLSPIHIGFGC
IPPRYKLCVIPRSH

Ligand information

• Ligand ID: GLC
• InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1
• InChIKey: WQZGKKKJIJFFOK-DVKNGEFBSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(C(O1)O)O)O)O)O
  OpenEye OEToolkits 1.5.0: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
  CACTVS 3.341: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
  CACTVS 3.341: OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
  ACDLabs 10.04: OC1C(O)C(OC(O)C1O)CO
• Formula: C6 H12 O6
• Name: alpha-D-glucopyranose;
  alpha-D-glucose;
  D-glucose;
  glucose
• ChEMBL: CHEMBL423707
• ZINC: ZINC000003861213
• PDB chain: 3t3z Chain F Residue 1

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): F37 Q47
• Binding residue (residue number reindexed from 1): F7 Q17
• Annotation score: 1

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)