BioLiP

Receptor Information

>3j9k Chain W (length=1063) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

YQYKDILSVFEDAFVDNFDCKDVQDMPKSILSKEEIDHIIMSKDAVSGTL
RLFWTLLSKQEEMVQKFVEEVLRINYKFLMSPIKTEQRQPSMMTRMYIEQ
RDRLYNDNQVFAKYNVSRLQPYLKLRQALLELRPAKNVLIDGVLGSGKTW
VALDVCLSYKVQCKMDFKIFWLNLKNCNSPETVLEMLQKLLYQIDPNWTS
RSDHSSNIKLRIHSIQAELRRLLKSKPYENCLLVLLNVQNAKAWNAFNLS
CKILLTTRFKQVTDFLSAATTTHISLDHHSMTLTPDEVKSLLLKYLDCRP
QDLPREVLTTNPRRLSIIAESIRDATWDNWKHVNCDKLTTIIESSLNVLE
PAEYRKMFDRLSVFPPSAHIPTILLSLISDVMVVVNKLHKYSLVEKQPST
ISIPSIYLELKVKLENEYALHRSIVDHYNIPKTFDSDDLIPPYLDQYFYS
HIGHHLKNIEHPERMTLFRMVFLDFRFLEQKIRHNTLQQLKFYKPYICDD
PKYERLVNAILDFLPKISKYTDLLRIALMAEDEAIFEEAHKQVQRAAAAA
AAAAAAAAAAAAAAGAAAAAAGAAAAAAAAAAAAGAAAAAAAAAAAAAAA
AAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAAAAAAAAAAAAAAAAAAA
GAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAAAAA
AAAAAAAAAAAAAAAAAAAGAAAAAAAAAAAAAAAAAGAAAAAAAAAAAA
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAGAAAAAAGAAAAA
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAA
AAAAAAAAAAAAAAAAAGAAAAAAAAAAAAAAAGAAAAAAAAAAAAAAAA
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAAAAAAAAAAA
AAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAAAAAAAAAAGAAAGAAAA
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAAAAAAAAAA
AAAAAAGAAAAAA

Ligand ID

ADP

InChI

InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

InChIKey

XTWYTFMLZFPYCI-KQYNXXCUSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04	O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N

Formula

C10 H15 N5 O10 P2

Name

ADENOSINE-5'-DIPHOSPHATE

PDB chain

3j9k Chain W Residue 2000 [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	3j9k Structure of the apoptosome: mechanistic insights into activation of an initiator caspase from Drosophila.
Resolution	4.1 Å
Binding residue (original residue number in PDB)	Y123 N124 V125 G156 K157 T158 W159 L300 P321 R322
Binding residue (residue number reindexed from 1)	Y114 N115 V116 G147 K148 T149 W150 L291 P312 R313
Annotation score	4

Enzyme Commision number

PDB	RCSB:3j9k, PDBe:3j9k, PDBj:3j9k
PDBsum	3j9k
PubMed	25644603
UniProt	Q7KLI1

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Structure of PDB 3j9k Chain W Binding Site BS01