Structure of PDB 2pml Chain X Binding Site BS02

Receptor Information

>2pml Chain X (length=340) Species: 5833 (Plasmodium falciparum)

GPLGSMKDILSNYSNLIYLNKYVKEKDKYINDYRIIRTLNQGKFNKIILC
EKDNKFYALKKYEKSLLEKKRDFTKSNNDKISIKSKYDDFKNELQIITDI
KNEYCLTCEGIITNYDEVYIIYEYMENDSILKFDEYFFVLDKNYTCFIPI
QVIKCIIKSVLNSFSYIHNEKNICHRDVKPSNILMDKNGRVKLSDFGESE
YMVDKKIKGSRGTYEFMPPEFFSNESSYNGAKVDIWSLGICLYVMFYNVV
PFSLKISLVELFNNIRTKNIEYPLDRNHFLYPLTNFLSNEDIDFLKLFLR
KNPAERITSEDALKHEWLADTNIEDLREFSKELYKKRKKL

Ligand information

• Ligand ID: ANP
• InChI: InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
• InChIKey: PVKSNHVPLWYQGJ-KQYNXXCUSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
  CACTVS 3.370: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
  CACTVS 3.370: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
  ACDLabs 12.01: O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
  OpenEye OEToolkits 1.7.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
• Formula: C10 H17 N6 O12 P3
• Name: PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
• ChEMBL: CHEMBL1230989
• ZINC: ZINC000008660410
• PDB chain: 2pml Chain X Residue 381

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2pml Structures of PfPK7 an atypical protein kinase from P. falciparum identify a novel activation motif and leads for inhibitor design
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): N35 N40 I42 A53 K55 Y119 M120 D123 S176 L179 D190
• Binding residue (residue number reindexed from 1): N40 N45 I47 A58 K60 Y124 M125 D128 S181 L184 D195
• Annotation score: 3

Enzymatic activity

• Catalytic site (original residue number in PDB): N177 D190
• Catalytic site (residue number reindexed from 1): N182 D195
• Enzyme Commision number: 2.7.12.2: mitogen-activated protein kinase kinase.

Gene Ontology

Molecular Function

• GO:0004672 protein kinase activity
• GO:0004708 MAP kinase kinase activity
• GO:0005524 ATP binding
• GO:0016740 transferase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0000165 MAPK cascade
• GO:0006468 protein phosphorylation

External links

• PDB: RCSB:2pml, PDBe:2pml, PDBj:2pml
• PDBsum: 2pml
• UniProt: O96214