Structure of PDB 1ezf Chain B Binding Site BS01

Receptor Information

>1ezf Chain B (length=324) Species: 9606 (Homo sapiens)

NSLSNSLKTCYKYLNQTSRSFAAVIQALDGEMRNAVCIFYLVLRALDTLE
DDMTISVEKKVPLLHNFHSFLYQPDWRFMESKEKDRQVLEDFPTISLEFR
NLAEKYQTVIADICRRMGIGMAEFLDKHVTSEQEWDKYCHYVAGLVGIGL
SRLFSASEFEDPLVGEDTERANSMGLFLQKTNIIRDYLEDQQGGREFWPQ
EVWSRYVKKLGDFAKPENIDLAVQCLNELITNALHHIPDVITYLSRLRNQ
SVFNFCAIPQVMAIATLAACYNNQQVFKGAVATNMPAVKAIIYQYMEEIY
HRIPDSDPSSSKTRQIISTIRTQN

Ligand information

• Ligand ID: IN0
• InChI: InChI=1S/C30H31ClN2O7/c1-30(2,3)16-33-23-12-11-18(31)13-21(23)27(20-10-6-8-17-7-4-5-9-19(17)20)40-24(28(33)37)15-25(34)32-22(29(38)39)14-26(35)36/h4-13,22,24,27H,14-16H2,1-3H3,(H,32,34)(H,35,36)(H,38,39)/t22-,24+,27+/m0/s1
• InChIKey: GXDQAFKUUPODFF-CAKYRVLISA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(C)(C)CN1c2ccc(cc2C(OC(C1=O)CC(=O)NC(CC(=O)O)C(=O)O)c3cccc4c3cccc4)Cl
  ACDLabs 10.04: O=C(O)CC(C(=O)O)NC(=O)CC1OC(c2cc(Cl)ccc2N(C1=O)CC(C)(C)C)c4c3ccccc3ccc4
  CACTVS 3.341: CC(C)(C)CN1C(=O)[C@@H](CC(=O)N[C@@H](CC(O)=O)C(O)=O)O[C@H](c2cccc3ccccc23)c4cc(Cl)ccc14
  OpenEye OEToolkits 1.5.0: CC(C)(C)CN1c2ccc(cc2[C@H](O[C@@H](C1=O)CC(=O)N[C@@H](CC(=O)O)C(=O)O)c3cccc4c3cccc4)Cl
  CACTVS 3.341: CC(C)(C)CN1C(=O)[CH](CC(=O)N[CH](CC(O)=O)C(O)=O)O[CH](c2cccc3ccccc23)c4cc(Cl)ccc14
• Formula: C30 H31 Cl N2 O7
• Name: N-{2-[TRANS-7-CHLORO-1-(2,2-DIMETHYL-PROPYL) -5-NAPHTHALEN-1-YL-2-OXO-1,2,3,5-TETRAHYDRO-BENZO[E] [1,4]OXAZEPIN-3-YL]-ACETYL}-ASPARTIC ACID;
  CP-320473
• ZINC: ZINC000003872155
• PDB chain: 1ezf Chain B Residue 992

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1ezf Crystal structure of human squalene synthase. A key enzyme in cholesterol biosynthesis.
• Resolution: 2.15 Å
• Binding residue (original residue number in PDB): S51 S53 F54 Y73 L76 V179 G180 L183 L211 F288
• Binding residue (residue number reindexed from 1): S18 S20 F21 Y40 L43 V146 G147 L150 L178 F255
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): Y171 R218 R228 F288
• Catalytic site (residue number reindexed from 1): Y138 R185 R195 F255
• Enzyme Commision number: 2.5.1.21: squalene synthase.

Gene Ontology

Molecular Function

• GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups
• GO:0051996 squalene synthase [NAD(P)H] activity

Biological Process

• GO:0008610 lipid biosynthetic process
• GO:0009058 biosynthetic process
• GO:0045338 farnesyl diphosphate metabolic process

External links

• PDB: RCSB:1ezf, PDBe:1ezf, PDBj:1ezf
• PDBsum: 1ezf
• PubMed: 10896663
• UniProt: P37268|FDFT_HUMAN Squalene synthase (Gene Name=FDFT1)