Structure of PDB 8si8 Chain C Binding Site BS02

Receptor Information
>8si8 Chain C (length=1105) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QKSWIESTLTKRECVYIIPSSKDPHRCLPGCQICQQLVRCFCGRLVKQHA
CFTASLAMKYSDVKLGEHFNQAIEEWSVEKHTEQSPTDAYGVINFQGGSH
SYRAKYVRLSYDTKPEIILQLLLKEWQMELPKLVISVHGGMQKFELHPRI
KQLLGKGLIKAAVTTGAWILTGGVNTGVAKHVGDALKEHASRSSRKICTI
GIAPWGVIENRNDLVGRDVVAPYQTLLNPLSKLNVLNNLHSHFILVDDGT
VGKYGAEVRLRRELEKTINQQRIHARIGQGVPVVALIFEGGPNVILTVLE
YLQESPPVPVVVCEGTGRAADLLAYIHKQTEEGGNLPDAAEPDIISTIKK
TFNFGQSEAVHLFQTMMECMKKKELITVFHIGSEDHQDIDVAILTALLKG
TNASAFDQLILTLAWDRVDIAKNHVFVYGQQWLVGSLEQAMLDALVMDRV
SFVKLLIENGVSMHKFLTIPRLEELYNTKQGPTNPMLFHLIRDVKQGNLP
PGYKITLIDIGLVIEYLMGGTYRCTYTRKRFRLIYNSLETKRFPYPLNEL
LIWACLMKRQVMARFLWQHGEESMAKALVACKIYRSMAYEAKQSDLVDDT
SEELKQYSNDFGQLAVELLEQSFRQDETMAMKLLTYELKNWSNSTCLKLA
VSSRLRPFVAHTCTQMLLSDMWMGRLNMRKNSWYKVILSILVPPAILMLE
YKTKAEMSHIPQSQDAHQMTMELPITRKFYAFYHAPIVKFWFNTLAYLGF
LMLYTFVVLVKMEQLPSVQEWIVIAYIFTYAIEKVREVFMSEAGKISQKI
KVWFSDYFNVSDTIAIISFFVGFGLRFGAKWNYINAYDNHVFVAGRLIYC
LNIIFWYVRLLDFLAVNQQAGPYVMMIGKMVANMFYIVVIMALVLLSFGV
PRKAILYPHEEPSWSLAKDIVFHPYWMIFGEVYAYEIDVCANDSTLPTIC
GPGTWLTPFLQAVYLFVQYIIMVNLLIAFFNQVYLQVKAISNIVWKYQRY
HFIMAYHEKPVLPPPLIILSHIVSLFCCVCKGPKLFLTEEDQKKLHDFEE
QCVEMYFDEKDDKFNSGSEERIRVTFERVEQMSIQIKEVGDRVNYIKRSL
QSLDS
Ligand information
Ligand ID3FD
InChIInChI=1S/C25H23Cl2N7O4/c26-16-6-5-15(7-17(16)27)9-30-25-33-19-22(29)31-12-32-23(19)34(25)24-21(36)20(35)18(38-24)11-37-10-14-3-1-13(8-28)2-4-14/h1-7,12,18,20-21,24,35-36H,9-11H2,(H,30,33)(H2,29,31,32)/t18-,20-,21-,24-/m1/s1
InChIKeyZXGGCBQORXDVTE-UMCMBGNQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1COC[C@@H]2[C@H]([C@H]([C@@H](O2)n3c4c(c(ncn4)N)nc3NCc5ccc(c(c5)Cl)Cl)O)O)C#N
CACTVS 3.341Nc1ncnc2n([CH]3O[CH](COCc4ccc(cc4)C#N)[CH](O)[CH]3O)c(NCc5ccc(Cl)c(Cl)c5)nc12
OpenEye OEToolkits 1.5.0c1cc(ccc1COCC2C(C(C(O2)n3c4c(c(ncn4)N)nc3NCc5ccc(c(c5)Cl)Cl)O)O)C#N
CACTVS 3.341Nc1ncnc2n([C@@H]3O[C@H](COCc4ccc(cc4)C#N)[C@@H](O)[C@H]3O)c(NCc5ccc(Cl)c(Cl)c5)nc12
ACDLabs 10.04Clc1ccc(cc1Cl)CNc3nc2c(ncnc2n3C4OC(C(O)C4O)COCc5ccc(C#N)cc5)N
FormulaC25 H23 Cl2 N7 O4
Name4-[[(2R,3S,4R,5R)-5-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitrile
ChEMBLCHEMBL470334
DrugBank
ZINCZINC000043208321
PDB chain8si8 Chain C Residue 1304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8si8 Structural mechanisms of TRPM7 activation and inhibition.
Resolution2.99 Å
Binding residue
(original residue number in PDB)		D922 Y923 F924 D978 V990 M991 I993 K995 V1110 W1111 Q1114 R1115 F1118
Binding residue
(residue number reindexed from 1)		D806 Y807 F808 D862 V874 M875 I877 K879 V994 W995 Q998 R999 F1002
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0005216 monoatomic ion channel activity
Biological Process
GO:0006811 monoatomic ion transport
GO:0051262 protein tetramerization
GO:0055085 transmembrane transport
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8si8, PDBe:8si8, PDBj:8si8
PDBsum8si8
PubMed37156763
UniProtQ923J1|TRPM7_MOUSE Transient receptor potential cation channel subfamily M member 7 (Gene Name=Trpm7)

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