Structure of PDB 8e6s Chain C Binding Site BS02

Receptor Information
>8e6s Chain C (length=1330) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSWIPENIKKKECVYFVESSKLSDAGKVVCQCGYTHEQHLEEATKPHTFQ
GTQWDPKKHVQEMPTDAFGDIVFTGLSQKVKKYVRVSQDTPSSVIYHLMT
QHWGLDVPNLLISVTGGAKNFNMKPRLKSIFRRGLVKVAQTTGAWIITGG
SHTGVMKQVGEAVRDFSLSSSYKEGELITIGVATWGTVHRREGLIHPTGS
FPAEYILDEDGQGNLTCLDSNHSHFILVDDGTHGQYGVEIPLRTRLEKFI
SEQTKERGGVAIKIPIVCVVLEGGPGTLHTIDNATTNGTPCVVVEGSGRV
ADVIAQVANLPVSDITISLIQQKLSVFFQEMFETFTESRIVEWTKKIQDI
VRRRQLLTVFREGKDGQQDVDVAILQALLKASRSQDHFGHENWDHQLKLA
VAWNRVDIARSEIFMDEWQWKPSDLHPTMTAALISNKPEFVKLFLENGVQ
LKEFVTWDTLLYLYENLDPSCLFHSKLQKVLVEDPERPACAPAAPRLQMH
HVAQVLRELLGDFTQPLYPRPRHNDRLRLLLPVPHVKLNVQGVSLRSLYK
RSSGHVTFTMDPIRDLLIWAIVQNRRELAGIIWAQSQDCIAAALACSKIL
KELSKEEEDTDSSEEMLALAEEYEHRAIGVFTECYRKDEERAQKLLTRVS
EAWGKTTCLQLALEAKDMKFVSHGGIQAFLTKVWWGQLSVDNGLWRVTLC
MLAFPLLLTGLISFREKRLQDVGTPAARARAFFTAPVVVFHLNILSYFAF
LCLFAYVLMVDFQPVPSWCECAIYLWLFSLVCEEMRQLFYDPDECGLMKK
AALYFSDFWNKLDVGAILLFVAGLTCRLIPATLYPGRVILSLDFILFCLR
LMHIFTISKTLGPKIIIVKRMMKDVFFFLFLLAVWVVSFGVAKQAILIHN
ERRVDWLFRGAVYHSYLTIFGQIPGYIDGFPEWLTVLLLCLYLLFTNILL
LNLLIAMFNYTFQQVQEHTDQIWKFQRHDLIEEYHGRPAAPPPFILLSHL
QLFIKRVVLKTPAKRHKQLKNKLEKNEEAALLSWEIYLKENYLQNRQFQQ
KQRPEQKIEDISNKVDAMVDLLDLDGDSYHVNARHLLYPNCPVTRFPVPN
EKVPWETEFLIYDPPFYTALEPLSTIQYNVVDGLRDRRSFHGPYTVQAGL
PLNPMGRTGLRGRGSLSCFGPNHTLYPMVTRWRRNEDGAICRKSIKKMLE
VLVVKLPLSEHWALPGGSREPGEMLPRKLKRILRQEHWPSFENLLKCGME
VYKGYMDDPRNTDNAWIETVAVSVHFQDQNDVELNRLNSNLHACDSGASI
RWQVVDRRIPLYANHKTLLQKAAAEFGAHY
Ligand information
Ligand IDDAT
InChIInChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
InChIKeyDAEAPNUQQAICNR-RRKCRQDMSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P@@](O)(=O)O[P](O)(O)=O)O3
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(O)=O)O3
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OP(=O)(O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)N
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O
FormulaC10 H15 N5 O9 P2
Name2'-DEOXYADENOSINE-5'-DIPHOSPHATE;
DADP
ChEMBL
DrugBank
ZINCZINC000008215728
PDB chain8e6s Chain C Residue 1602 [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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PDB8e6s A unified mechanism for human TRPM2 activation, desensitization and inhibition
Resolution4.6 Å
Binding residue
(original residue number in PDB)		L1339 S1340 N1345 S1391 R1433
Binding residue
(residue number reindexed from 1)		L1166 S1167 N1172 S1218 R1260
Annotation score4
External links
PDB RCSB:8e6s, PDBe:8e6s, PDBj:8e6s
PDBsum8e6s
PubMed
UniProtO94759|TRPM2_HUMAN Transient receptor potential cation channel subfamily M member 2 (Gene Name=TRPM2)

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