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Receptor Information

>3qwu Chain A (length=366) Species: 63363 (Aquifex aeolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ISPELVKEALKKKKVRSEEAFGLEYLRFNDDYKDIPRGTAIFKDFIIWGY
PHIGRIFLLETGLREQFEAPFWVEEKVDGYNTRIFKYGDNYYALSRGGFI
CPFTTDRLPDLIDLRILDENPDLVICAEVAGPENPYIEESPPYVKEDVQL
FVFDFMKKNEQGFLSQEEKMELIEKYNLPHVEILGRFTASEEGIKKIKEI
LKRFNEEGREGVVFKEDSERNKRAKYITSYANLMDIKTNAKNMLQLPPEY
YTNRILRLVLFMYEEGLKTTEHLYEELGRAFIDGLFQAIEQFEKEHKVYK
TFTCKFRKKENAIALLELLSKTSKHIQVKERRLEKEGDYWRLEFDKVFLN
MTGLLGHLLSGGIVYD

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 A 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)	E76 K77 V78 N82 E129 F154 V182 V214 K216 K226
Binding residue (residue number reindexed from 1)	E75 K76 V77 N81 E128 F153 V181 V213 K215 K225
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 A Binding Site BS01