Structure of PDB 4rz7 Chain A Binding Site BS01

Receptor Information
>4rz7 Chain A (length=801) Species: 126793 (Plasmodium vivax Sal-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMRCNERNKKKAIFGEDTLMEDHLQLREKLSEDIEMIKASLKNNLVCSTL
NDNEILTLSNYMQFFVFKGGDLVIKQGEKGSYFFIINSGKFDVYVNKVKS
MGKGSSFGEAALIHNTQRSATIMAETDTLWGVQRSTFRATLKQLSNRNFN
ENRSFIDSVSVFDMLTEAQKNMITNACVIQMFKPGETIVKQGDYGDVLFI
LKEGKATVFINDKEIRVLNKGSYFGERALLYDEPRSATIIAKEPTACASI
CRKLLNIVLGNLQVVLFRNIMTEALQQSEIFRQFSAEQLNDLADTAIVRD
YPANYHILHKDKVKSVKYLIVLEGKVELFLDDESIGILTRGKSFGDQYVL
NQKQKFRHTVKSLDVCKIALITESCLADCLGDNNIDASIDHNNKKSIIKK
MYIFRYLSEQQCNLLIEAFRTTRYEEGDYIIQEGEVGSRFYIIKNGEVEV
TKNGKRLRTLGKNDYFGERALLYDEPRTASIISKATSVECWFVDKSVFLQ
IIQGPMLTHLEERIKMQDTKVEMHELETERIIGRGGTVKLVHHKPTQIRY
ALKCVSKRSIIQNNIKLEREITAENDHPFIIRLVRTFKDSNCFYFLTELV
TGGELYDAIRKLGLLSKPQAQFYLGSIILAIEYLHERNIVYRDLKPENIL
LDKQGYVKLIDFGCAKKIQGRAYTLVGTPHYMAPEVILGKGYGCTVDIWA
LGVCLYEFICGPLPFGNDQEDQLEIFRDILTGQLTFPDYVSDQDSINLMK
RLLCRLPQGRIGCSINGFKDIKEHAFFGNFNWDKLAGRLLEPPLVSKGET
Y
Ligand information
Ligand ID1E8
InChIInChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
InChIKeyXYFPWWZEPKGCCK-GOSISDBHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)[CH]5CCCN(C5)C(=O)C=C
OpenEye OEToolkits 1.7.6C=CC(=O)N1CCCC(C1)n2c3c(c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N
ACDLabs 12.01n1c(c2c(nc1)n(nc2c3ccc(cc3)Oc4ccccc4)C5CCCN(C5)C(=O)\C=C)N
OpenEye OEToolkits 1.7.6C=CC(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N
CACTVS 3.385Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)[C@@H]5CCCN(C5)C(=O)C=C
FormulaC25 H24 N6 O2
Name1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one;
Imbruvica;
PCI-32765
ChEMBLCHEMBL1873475
DrugBankDB09053
ZINCZINC000035328014
PDB chain4rz7 Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4rz7 Crystal Structure of PVX_084705 with bound PCI32765
Resolution2.351 Å
Binding residue
(original residue number in PDB)		A561 T586 F609 T611 L613 V614
Binding residue
(residue number reindexed from 1)		A551 T572 F595 T597 L599 V600
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D657 K659 N662 D675 T692
Catalytic site (residue number reindexed from 1) D643 K645 N648 D661 T678
Enzyme Commision number 2.7.11.12: cGMP-dependent protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0004691 cAMP-dependent protein kinase activity
GO:0004692 cGMP-dependent protein kinase activity
GO:0005524 ATP binding
GO:0030553 cGMP binding
GO:0046872 metal ion binding
Biological Process
GO:0006468 protein phosphorylation
GO:0007165 signal transduction
GO:0016310 phosphorylation
GO:0018105 peptidyl-serine phosphorylation
Cellular Component
GO:0005737 cytoplasm
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0005952 cAMP-dependent protein kinase complex
GO:0016020 membrane

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4rz7, PDBe:4rz7, PDBj:4rz7
PDBsum4rz7
PubMed
UniProtA5K0N4|KGP_PLAVS cGMP-dependent protein kinase (Gene Name=PKG)

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