Structure of PDB 1wvx Chain A Binding Site BS01

Receptor Information
>1wvx Chain A (length=275) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVFRQENVDDYYDTGEELGSGQFAVVKKCREKSTGLQYAAKFIKKRRTKS
SRRGVSREDIEREVSILKEIQHPNVITLHEVYENKTDVILILELVAGGEL
FDFLAEKESLTEEEATEFLKQILNGVYYLHSLQIAHFDLKPENIMLLDRN
VPKPRIKIIDFGLAHKIDFGNEFKNIFGTPEFVAPEIVNYEPLGLEADMW
SIGVITYILLSGASPFLGDTKQETLANVSAVNYEFEDEYFSNTSALAKDF
IRRLLVKDPKKRMTIQDSLQHPWIK
Ligand information
Ligand IDBD4
InChIInChI=1S/C19H19N3O2/c1-10-4-5-13-12(8-10)16-14(22(13)7-3-6-20)9-11(2)15-17(16)19(24)21-18(15)23/h4-5,8-9H,3,6-7,20H2,1-2H3,(H,21,23,24)
InChIKeyPKPNSCZPIWCHMW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccc2c(c1)c3c(n2CCCN)cc(c4c3C(=O)NC4=O)C
CACTVS 3.341Cc1ccc2n(CCCN)c3cc(C)c4C(=O)NC(=O)c4c3c2c1
ACDLabs 10.04O=C4c3c2c1cc(ccc1n(c2cc(c3C(=O)N4)C)CCCN)C
FormulaC19 H19 N3 O2
Name6-(3-AMINOPROPYL)-4,9-DIMETHYLPYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE
ChEMBL
DrugBankDB07444
ZINCZINC000034114913
PDB chain1wvx Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1wvx Complex structure of kinase domain of DAP kinase with BDB402
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L19 V27 A40 I77 L93 E94 L95 V96 E100 M146
Binding residue
(residue number reindexed from 1)		L18 V26 A39 I76 L92 E93 L94 V95 E99 M145
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D139 K141 E143 N144 D161 T180
Catalytic site (residue number reindexed from 1) D138 K140 E142 N143 D160 T179
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:1wvx, PDBe:1wvx, PDBj:1wvx
PDBsum1wvx
PubMed
UniProtP53355|DAPK1_HUMAN Death-associated protein kinase 1 (Gene Name=DAPK1)

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