Structure of PDB 8e6v Chain A Binding Site BS01

Receptor Information

>8e6v Chain A (length=707) 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
LKGDSYHVNARHLLYPNCPVTRFPVPNEKVPWETEFLIYDPPFYTALEPL
STIQYNVVDGLRDRRSFHGPYTVQAGLPLNPMGRTGLRGRGSLSCFGPNH
TLYPMVTRWRRNEDGAICRKSIKKMLEVLVVKLPLSEHWALPGGSREPGE
MLPRKLKRILRQEHWPSFENLLKCGMEVYKGYMDDPRNTDNAWIETVAVS
VHFQDQNDVELNRLNSNLHACDSGASIRWQVVDRRIPLYANHKTLLQKAA
AEFGAHY

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

8e6v Chain A 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	8e6v A unified mechanism for human TRPM2 activation, desensitization and inhibition
Resolution	3.3 Å
Binding residue (original residue number in PDB)	T174 G175 A177 K178 M215 T275 Y295 E298 G332 G333 P334 G335 R358
Binding residue (residue number reindexed from 1)	T115 G116 A118 K119 M156 T216 Y236 E239 G273 G274 P275 G276 R299
Annotation score	4

External links

PDB	RCSB:8e6v, PDBe:8e6v, PDBj:8e6v
PDBsum	8e6v
PubMed
UniProt	O94759\|TRPM2_HUMAN Transient receptor potential cation channel subfamily M member 2 (Gene Name=TRPM2)

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