Structure of PDB 1mx9 Chain A Binding Site BS01

Receptor Information

>1mx9 Chain A (length=532) Species: 9606 (Homo sapiens)

SSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQP
AEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLN
IYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQY
RLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGE
SAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAI
TAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLG
TVIDGMLLLKTPEELQAERNFHTVPYMVGINKQEFGWLIPMLMSYPLSEG
QLDQKTAMSLLWKSYPLVCIAKELIPEATEKYLGGTDDTVKKKDLFLDLI
ADVMFGVPSVIVARNHRDAGAPTYMYEFQYRPSFSSDMKPKTVIGDHGDE
LFSVFGAPFLKEGASEEEIRLSKMVMKFWANFARNGNPNGEGLPHWPEYN
QKEGYLQIGANTQAAQKLKDKEVAFWTNLFAK

Ligand information

• Ligand ID: NLX
• InChI: InChI=1S/C20H23NO4/c1-3-9-21(2)10-8-19-16-12-4-5-13(22)17(16)25-18(19)14(23)6-7-20(19,24)15(21)11-12/h3-5,15,18,24H,1,6-11H2,2H3/p+1/t15-,18+,19+,20-,21-/m1/s1
• InChIKey: PCSQOABIHJXZMR-YNUHATHGSA-O
• SMILES:
  OpenEye OEToolkits 1.7.6: C[N@@+]1(CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CC[C@]3([C@H]1C5)O)O)CC=C
  CACTVS 3.385: C[N@+]1(CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)CCC4=O)c35)CC=C
  ACDLabs 12.01: O=C5C3Oc1c2c(ccc1O)CC4C(O)(C23CC[N+]4(C)C/C=C)CC5
  OpenEye OEToolkits 1.7.6: C[N+]1(CCC23c4c5ccc(c4OC2C(=O)CCC3(C1C5)O)O)CC=C
  CACTVS 3.385: C[N+]1(CC[C]23[CH]4Oc5c(O)ccc(C[CH]1[C]2(O)CCC4=O)c35)CC=C
• Formula: C20 H24 N O4
• Name: (5A,17R)-4,5-EPOXY-3,14-DIHYDROXY-17-METHYL-6-OXO-17-(2-PROPENYL)-MORPHINANIUM;
  N-METHYLNALOXONIUM
• DrugBank: DB04509
• ZINC: ZINC000247655549
• PDB chain: 1mx9 Chain A Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1mx9 Structural Basis of Heroin and Cocaine Metabolism by a Promiscuous Human Drug-Processing Enzyme
• Resolution: 2.9 Å
• Binding residue (original residue number in PDB): G1142 G1143 S1221 L1304 L1358 I1359 L1363 M1364 H1468
• Binding residue (residue number reindexed from 1): G122 G123 S201 L284 L338 I339 L342 M343 H447
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): G1142 G1143 S1221 A1222 E1354 H1468
• Catalytic site (residue number reindexed from 1): G122 G123 S201 A202 E334 H447
• Enzyme Commision number: 3.1.1.1: carboxylesterase.
  3.1.1.13: sterol esterase.
  3.1.1.56: methylumbelliferyl-acetate deacetylase.

Gene Ontology

Molecular Function

• GO:0004771 sterol ester esterase activity
• GO:0047374 methylumbelliferyl-acetate deacetylase activity
• GO:0052689 carboxylic ester hydrolase activity
• GO:0106435 carboxylesterase activity

Biological Process

• GO:0006629 lipid metabolic process
• GO:0006695 cholesterol biosynthetic process
• GO:0008203 cholesterol metabolic process
• GO:0009636 response to toxic substance
• GO:0010875 positive regulation of cholesterol efflux
• GO:0010887 negative regulation of cholesterol storage
• GO:0016042 lipid catabolic process
• GO:0030855 epithelial cell differentiation
• GO:0042632 cholesterol homeostasis
• GO:0043691 reverse cholesterol transport
• GO:0051791 medium-chain fatty acid metabolic process
• GO:0070857 regulation of bile acid biosynthetic process
• GO:0071397 cellular response to cholesterol
• GO:0071404 cellular response to low-density lipoprotein particle stimulus
• GO:0090122 cholesterol ester hydrolysis involved in cholesterol transport
• GO:0090205 positive regulation of cholesterol metabolic process
• GO:0120188 regulation of bile acid secretion

Cellular Component

• GO:0005737 cytoplasm
• GO:0005783 endoplasmic reticulum
• GO:0005788 endoplasmic reticulum lumen
• GO:0005811 lipid droplet
• GO:0005829 cytosol

External links

• PDB: RCSB:1mx9, PDBe:1mx9, PDBj:1mx9
• PDBsum: 1mx9
• PubMed: 12679808
• UniProt: P23141|EST1_HUMAN Liver carboxylesterase 1 (Gene Name=CES1)