Structure of PDB 1qh4 Chain D Binding Site BS01

Receptor Information
>1qh4 Chain D (length=380) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PFSNSHNLLKMKYSVDDEYPDLSVHNNHMAKVLTLDLYKKLRDRQTSSGF
TLDDVIQTGVDNPGHPFIMTVGCVAGDEESYEVFKELFDPVIEDRHGGYK
PTDEHKTDLNADNLQGGDDLDPNYVLSSRVRTGRSIRGFCLPPHCSRGER
RAIEKLSVEALGSLGGDLKGKYYALRNMTDAEQQQLIDDHFLFDKPVSPL
LLASGMARDWPDARGIWHNDNKTFLVWINEEDHLRVISMQKGGNMKEVFT
RFCTGLTQIETLFKSKNYEFMWNPHLGYILTCPSNLGTGLRAGVHIKLPN
LGKHEKFGEVLKRLRLQKRGTGGVDTAAVGGVFDVSNADRLGFSEVELVQ
MVVDGVKLLIEMEKRLEKGQSIDDLMPAQK
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain1qh4 Chain D Residue 382 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1qh4 Crystal structure of brain-type creatine kinase at 1.41 A resolution.
Resolution1.41 Å
Binding residue
(original residue number in PDB)		K41 D44
Binding residue
(residue number reindexed from 1)		K40 D43
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R132 E232 R236 C283 S285 R292 R320 V325
Catalytic site (residue number reindexed from 1) R131 E231 R235 C282 S284 R291 R319 V324
Enzyme Commision number 2.7.3.2: creatine kinase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004111 creatine kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0016772 transferase activity, transferring phosphorus-containing groups
Biological Process
GO:0006754 ATP biosynthetic process
GO:0016310 phosphorylation
GO:0046314 phosphocreatine biosynthetic process
Cellular Component
GO:0005615 extracellular space
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0065010 extracellular membrane-bounded organelle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1qh4, PDBe:1qh4, PDBj:1qh4
PDBsum1qh4
PubMed10595529
UniProtP05122|KCRB_CHICK Creatine kinase B-type (Gene Name=CKB)

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