Structure of PDB 8e6s Chain D Binding Site BS01

Receptor Information

>8e6s Chain D (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 ID

APR

InChI

InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1

InChIKey

SRNWOUGRCWSEMX-KEOHHSTQSA-N

SMILES

Software	SMILES
ACDLabs 10.04	O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)OP(=O)(O)OCC4OC(O)C(O)C4O
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)O)N
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)N
CACTVS 3.341	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O
CACTVS 3.341	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O

Formula

C15 H23 N5 O14 P2

Name

ADENOSINE-5-DIPHOSPHORIBOSE

PDB chain

8e6s Chain D Residue 1601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8e6s A unified mechanism for human TRPM2 activation, desensitization and inhibition
Resolution	4.6 Å
Binding residue (original residue number in PDB)	G175 G176 A177 K178 S210 T275 Y295 G332 G333 P334 G335 T336 M390
Binding residue (residue number reindexed from 1)	G116 G117 A118 K119 S151 T216 Y236 G273 G274 P275 G276 T277 M331
Annotation score	4

External links

PDB	RCSB:8e6s, PDBe:8e6s, PDBj:8e6s
PDBsum	8e6s
PubMed
UniProt	O94759\|TRPM2_HUMAN Transient receptor potential cation channel subfamily M member 2 (Gene Name=TRPM2)

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