Structure of PDB 4o2z Chain A Binding Site BS01

Receptor Information
>4o2z Chain A (length=363) Species: 981087 (Leishmania donovani BPK282A1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLYFQGNQELSVPKIVGDFKVYNVSGSPFEVPSKYTLLKILGMGAYGIAC
SCLDGDTGEKVSIKKCRDVFRDVEDGKRVLREIDMMRFFHHENLLNVVNI
LPPLKREYHSFEDVYVVTPLMDVDMNVVLRSRQVLEESHMQYFVYQILRG
LKYLHSANVAHRDLKPANLVTNISCELKIIDFGLSRSVPYSELTDYVITR
WYRPPELLLENTNYSTAVDIWSVGCIFAEMYNRKPVFPGRNTMDQLRMIA
QHIGKPPASIVEHREALEKLNELPDGSLNIPKLVPGLAGNTEGIDFLSKM
WTLDPSKRPTAADMLAHPYLAHLHDEEDEPTCPCPFLWAHESTPMGVSEL
RRAFWADIVDYNP
Ligand information
Ligand ID046
InChIInChI=1S/C28H30F3N7O3/c1-18(39)34-25-15-26(33-17-32-25)41-22-5-6-24-19(13-22)7-8-38(24)27(40)35-21-4-3-20(23(14-21)28(29,30)31)16-37-11-9-36(2)10-12-37/h3-6,13-15,17H,7-12,16H2,1-2H3,(H,35,40)(H,32,33,34,39)
InChIKeyVQLNKQZLPGLOSI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(Nc5ncnc(Oc1cc4c(cc1)N(C(=O)Nc2ccc(c(c2)C(F)(F)F)CN3CCN(CC3)C)CC4)c5)C
OpenEye OEToolkits 1.7.6CC(=O)Nc1cc(ncn1)Oc2ccc3c(c2)CCN3C(=O)Nc4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)C
CACTVS 3.370CN1CCN(CC1)Cc2ccc(NC(=O)N3CCc4cc(Oc5cc(NC(C)=O)ncn5)ccc34)cc2C(F)(F)F
FormulaC28 H30 F3 N7 O3
Name5-{[6-(acetylamino)pyrimidin-4-yl]oxy}-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-2,3-dihydro-1H-indole-1-carboxamide
ChEMBLCHEMBL4799398
DrugBank
ZINCZINC000098207757
PDB chain4o2z Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4o2z Crystal Structure of MPK3 from Leishmania donovani, LdBPK_100540 in the presence of NVP-BBT594
Resolution2.71 Å
Binding residue
(original residue number in PDB)		S74 E94 M97 M98 L107 M133 A172 H173 D193 F194
Binding residue
(residue number reindexed from 1)		S62 E82 M85 M86 L95 M121 A160 H161 D181 F182
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D175 K177 A179 N180 D193 T213
Catalytic site (residue number reindexed from 1) D163 K165 A167 N168 D181 T199
Enzyme Commision number 2.7.11.24: mitogen-activated protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0004707 MAP kinase activity
GO:0005524 ATP binding
Biological Process
GO:0000165 MAPK cascade
GO:0006468 protein phosphorylation
GO:0016310 phosphorylation
GO:0035556 intracellular signal transduction
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:4o2z, PDBe:4o2z, PDBj:4o2z
PDBsum4o2z
PubMed
UniProtA0A3S7WR45

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