Structure of PDB 2pmo Chain X Binding Site BS01

Receptor Information
>2pmo Chain X (length=340) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPLGSMKDILSNYSNLIYLNKYVKEKDKYINDYRIIRTLNQGKFNKIILC
EKDNKFYALKKYEKSLLEKKRDFTKSNNDKISIKSKYDDFKNELQIITDI
KNEYCLTCEGIITNYDEVYIIYEYMENDSILKFDEYFFVLDKNYTCFIPI
QVIKCIIKSVLNSFSYIHNEKNICHRDVKPSNILMDKNGRVKLSDFGESE
YMVDKKIKGSRGTYEFMPPEFFSNESSYNGAKVDIWSLGICLYVMFYNVV
PFSLKISLVELFNNIRTKNIEYPLDRNHFLYPLTNFLSNEDIDFLKLFLR
KNPAERITSEDALKHEWLADTNIEDLREFSKELYKKRKKL
Ligand information
Ligand IDHMD
InChIInChI=1S/C11H10BrN5O2/c12-6-3-5-4(7-10(19)17-11(13)16-7)1-2-14-9(18)8(5)15-6/h3-5H,1-2H2,(H,14,18)(H2,13,17,19)/t4-,5-/m0/s1
InChIKeyQPCBNXNDVYOBIP-WHFBIAKZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1CNC(=O)C2=NC(=CC2C1C3=NC(=NC3=O)N)Br
CACTVS 3.341NC1=NC(=O)C(=N1)[CH]2CCNC(=O)C3=NC(=C[CH]23)Br
CACTVS 3.341NC1=NC(=O)C(=N1)[C@H]2CCNC(=O)C3=NC(=C[C@@H]23)Br
ACDLabs 10.04O=C1N=C(N=C1C3CCNC(=O)C2=NC(Br)=CC23)N
FormulaC11 H10 Br N5 O2
Name4-(5-AMINO-4-OXO-4H-PYRAZOL-3-YL)-2-BROMO-4,5,6,7-TETRAHYDRO-3AH-PYRROLO[2,3-C]AZEPIN-8-ONE;
HYMENIALDISINE
ChEMBL
DrugBankDB02950
ZINCZINC000100032696
PDB chain2pmo Chain X Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2pmo Structures of P. falciparum protein kinase 7 identify an activation motif and leads for inhibitor design.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		I42 A53 K55 L101 Y117 E118 Y119 M120 D123 L179 D190
Binding residue
(residue number reindexed from 1)		I47 A58 K60 L106 Y122 E123 Y124 M125 D128 L184 D195
Annotation score1
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:0004674 protein serine/threonine kinase activity
GO:0004708 MAP kinase kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0044024 histone H2AS1 kinase activity
Biological Process
GO:0000165 MAPK cascade
GO:0006338 chromatin remodeling
GO:0006468 protein phosphorylation
GO:0016310 phosphorylation
GO:0044773 mitotic DNA damage checkpoint signaling
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2pmo, PDBe:2pmo, PDBj:2pmo
PDBsum2pmo
PubMed18275814
UniProtQ7YTF7

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