Structure of PDB 1p4f Chain A Binding Site BS01

Receptor Information
>1p4f Chain A (length=269) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVFRQENVDDYYDTGEELGSGQFAVVKKCREKSTGLQYAAKFIKKRRTKS
SRRGVSREDIEREVSILKEIQHPNVITLHEVYENKTDVILILELVAGGEL
FDFTEEEATEFLKQILNGVYYLHSLQIAHFDLKPENIMLLDRNVPRIKII
DFGLAHKIDFGNEFKNIFGTPEFVAPEIVNYEPLGLEADMWSIGVITYIL
LSGASPFLGDTKQETLANVSAVNYEFEDEYFSNTSALAKDFIRRLLVKDP
KKRMTIQDSLQHPWIKPQF
Ligand information
Ligand ID86Q
InChIInChI=1S/C12H11N3/c13-11-7-9-6-5-8-3-1-2-4-10(8)12(9)15-14-11/h1-4,7H,5-6H2,(H2,13,14)
InChIKeyQKVREUJWFZJEJK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1cc2CCc3ccccc3c2nn1
OpenEye OEToolkits 2.0.7c1ccc-2c(c1)CCc3c2nnc(c3)N
FormulaC12 H11 N3
Name5,6-Dihydro-benzo[H]cinnolin-3-ylamine
ChEMBL
DrugBankDB04069
ZINC
PDB chain1p4f Chain A Residue 295 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1p4f An aminopyridazine-based inhibitor of a pro-apoptotic protein kinase attenuates hypoxia-ischemia induced acute brain injury.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		V27 A40 K42 E94 V96 I160 D161
Binding residue
(residue number reindexed from 1)		V26 A39 K41 E93 V95 I150 D151
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D139 K141 E143 N144 D161 T180
Catalytic site (residue number reindexed from 1) D131 K133 E135 N136 D151 T170
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:1p4f, PDBe:1p4f, PDBj:1p4f
PDBsum1p4f
PubMed14505650
UniProtP53355|DAPK1_HUMAN Death-associated protein kinase 1 (Gene Name=DAPK1)

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