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Receptor Information

>3qwu Chain B (length=364) Species: 63363 (Aquifex aeolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SPELVKEALKKKKVRSEEAFGLEYLRFNDDYKDIPRGTAIFKDFIIWGYP
HIGRIFLLETGLREQFEAPFWVEEKVDGYNTRIFKYGDNYYALSRGGFIC
PFTTDRLPDLIDLRILDENPDLVICAEVAGPENPYIEESPPYVKEDVQLF
VFDFMKKNEQGFLSQEEKMELIEKYNLPHVEILGRFTASEEGIKKIKEIL
KRFNEEGREGVVFKEDSERNKRAKYITSYANLMDIKTNAKNMLQLPPEYY
TNRILRLVLFMYEEGLKTTEHLYEELGRAFIDGLFQAIEQFEKEHKVYKT
FTCKFRKKENAIALLELLSKTSKHIQVKERRLEKEGDYWRLEFDKVFLNM
TGLLGHLLSGGIVY

Ligand ID

ADN

InChI

InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1

InChIKey

OIRDTQYFTABQOQ-KQYNXXCUSA-N

SMILES

Software	SMILES
CACTVS 3.341	Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
ACDLabs 10.04	n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
CACTVS 3.341	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N

Formula

C10 H13 N5 O4

Name

ADENOSINE

PDB chain

3qwu Chain B Residue 501 [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	3qwu Putative ATP-dependent DNA ligase from Aquifex aeolicus.
Resolution	2.35 Å
Binding residue (original residue number in PDB)	I54 E75 E76 K77 V78 N82 E129 F154 V182 V214 K216
Binding residue (residue number reindexed from 1)	I52 E73 E74 K75 V76 N80 E127 F152 V180 V212 K214
Annotation score	4

Enzyme Commision number

	Molecular Function
GO:0046872	metal ion binding

PDB	RCSB:3qwu, PDBe:3qwu, PDBj:3qwu
PDBsum	3qwu
PubMed
UniProt	O67191

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Structure of PDB 3qwu Chain B Binding Site BS01