Structure of PDB 2ok1 Chain A Binding Site BS01

Receptor Information
>2ok1 Chain A (length=333) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NQFYSVEVGDSTFTVLKRYQNLKPIGAQGIVCAAYDAVLDRNVAIKKLSR
PFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVME
LMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVV
KSDCTLKILDFGLAVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHK
ILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFP
KLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISVDDALQHPYIN
VWYDPAEVEAPPPDEREHTIEEWKELIYKEVMN
Ligand information
Ligand ID33A
InChIInChI=1S/C21H17ClN4O/c22-17-8-4-7-15(9-17)18-13-25-26-20(18)16-10-19(23-12-16)21(27)24-11-14-5-2-1-3-6-14/h1-10,12-13,23H,11H2,(H,24,27)(H,25,26)
InChIKeyPDJZASCRQRBYQS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CNC(=O)c2cc(c[nH]2)c3c(c[nH]n3)c4cccc(c4)Cl
ACDLabs 10.04O=C(NCc1ccccc1)c4cc(c3nncc3c2cc(Cl)ccc2)cn4
CACTVS 3.341Clc1cccc(c1)c2c[nH]nc2c3c[nH]c(c3)C(=O)NCc4ccccc4
FormulaC21 H17 Cl N4 O
NameN-BENZYL-4-[4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL]-1H-PYRROLE-2-CARBOXAMIDE
ChEMBLCHEMBL220320
DrugBankDB07010
ZINCZINC000020149027
PDB chain2ok1 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ok1 Flipped Out: Structure-Guided Design of Selective Pyrazolylpyrrole ERK Inhibitors.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		P69 I70 A74 V78 A91 K93 M146 E147 M149 D150 L206
Binding residue
(residue number reindexed from 1)		P24 I25 A27 V31 A44 K46 M99 E100 M102 D103 L159
Annotation score1
Binding affinityMOAD: Ki=0.55uM
PDBbind-CN: -logKd/Ki=6.26,Ki=0.55uM
BindingDB: Ki=550nM
Enzymatic activity
Catalytic site (original residue number in PDB) D189 K191 N194 D207 T226
Catalytic site (residue number reindexed from 1) D142 K144 N147 D160 T166
Enzyme Commision number 2.7.11.24: mitogen-activated protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004707 MAP kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2ok1, PDBe:2ok1, PDBj:2ok1
PDBsum2ok1
PubMed17300186
UniProtP53779|MK10_HUMAN Mitogen-activated protein kinase 10 (Gene Name=MAPK10)

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