Structure of PDB 4zqt Chain A Binding Site BS01

Receptor Information

>4zqt Chain A (length=889) Species: 36329 (Plasmodium falciparum 3D7)

PKIHYRKDYKPSGFIINQVTLNINIHDQETIVRSVLDMDISKHNVGEDLV
FDGVGLKINEISINNKKLVEGEEYTYDNEFLTIFSKFVPKSKFAFSSEVI
IHPETNYALTGLYKSKNIIVSQCEATGFRRITFFIDRPDMMAKYDVTVTA
DKEKYPVLLSNGDKVNEFEIPGGRHGARFNDPPLKPCYLFAVVAGDLKHL
SATYITKYTKKKVELYVFSEEKYVSKLQWALECLKKSMAFDEDYFGLEYD
LSRLNLVAVSDFNVGAMENKGLNIFNANSLLASKKNSIDFSYARILTVVG
HEYFHQYTGNRVTLRDWFQLTLKEGLTVHRENLFSEEMTKTVTTRLSHVD
LLRSVQFLEDSSPLSHPIRPESYVSMENFYTTTVYDKGSEVMRMYLTILG
EEYYKKGFDIYIKKNDGNTATCEDFNYAMEQAYKMKKADNSANLNQYLLW
FSQSGTPHVSFKYNYDAEKKQYSIHVNQYTKPDENQKEKKPLFIPISVGL
INPENGKEMISQTTLELTKESDTFVFNNIAVKPIPSLFRGFSAPVYIEDQ
LTDEERILLLKYDSDAFVRYNSCTNIYMKQILMNYNEFLKAKNEKLESFQ
LTPVNAQFIDAIKYLLEDPHADAGFKSYIVSLPQDRYIINFVSNLDTDVL
ADTKEYIYKQIGDKLNDVYYKMFKSLEAKADDLTYFNDESHVDFDQMNMR
TLRNTLLSLLSKAQYPNILNEIIEHSKSPYPSNWLTSLSVSAYFDKYFEL
YDKTYKLSKDDELLLQEWLKTVSRSDRKDIYEILKKLENEVLKDSKNPND
IRAVYLPFTNNLRRFHDISGKGYKLIAEVITKTDKFNPMVATQLCEPFKL
WNKLDTKRQELMLNEMNTMLQEPQISNNLKEYLLRLTNK

Ligand information

• Ligand ID: 4QP
• InChI: InChI=1S/C14H22NO4P/c1-10(2)8-12(14(16)17)9-20(18,19)13(15)11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,15H2,1-2H3,(H,16,17)(H,18,19)/t12-,13+/m0/s1
• InChIKey: RUYPIGFYJMPICK-QWHCGFSZSA-N
• SMILES:
  CACTVS 3.385: CC(C)C[C@@H](C[P](O)(=O)[C@@H](N)c1ccccc1)C(O)=O
  OpenEye OEToolkits 1.9.2: CC(C)C[C@@H](CP(=O)([C@H](c1ccccc1)N)O)C(=O)O
  OpenEye OEToolkits 1.9.2: CC(C)CC(CP(=O)(C(c1ccccc1)N)O)C(=O)O
  ACDLabs 12.01: NC(c1ccccc1)P(CC(CC(C)C)C(=O)O)(O)=O
  CACTVS 3.385: CC(C)C[CH](C[P](O)(=O)[CH](N)c1ccccc1)C(O)=O
• Formula: C14 H22 N O4 P
• Name: (2R)-2-{[(R)-[(R)-amino(phenyl)methyl](hydroxy)phosphoryl]methyl}-4-methylpentanoic acid
• ZINC: ZINC000012888856
• PDB chain: 4zqt Chain A Residue 1101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4zqt Identification and Validation of a Potent Dual Inhibitor of the P. falciparum M1 and M17 Aminopeptidases Using Virtual Screening.
• Resolution: 1.981 Å
• Binding residue (original residue number in PDB): E319 V459 G460 A461 M462 E463 H496 E497 E519 Y575 Y580
• Binding residue (residue number reindexed from 1): E124 V264 G265 A266 M267 E268 H301 E302 E324 Y380 Y385
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=5.64,Ki=2.3uM

Enzymatic activity

• Catalytic site (original residue number in PDB): E463 H496 E497 H500 E519 E572 Y580
• Catalytic site (residue number reindexed from 1): E268 H301 E302 H305 E324 E377 Y385
• Enzyme Commision number: 3.4.11.-

Gene Ontology

Molecular Function

• GO:0008237 metallopeptidase activity
• GO:0008270 zinc ion binding

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:4zqt, PDBe:4zqt, PDBj:4zqt
• PDBsum: 4zqt
• PubMed: 26406322
• UniProt: O96935|AMPN_PLAF7 Aminopeptidase N (Gene Name=M1AAP)