Starting files for MD simulations in water and ions of haloalkane dehalogenase LinB and its mutants from Sphingomonas paucimobilis with substrates

Dataset

DOI

The project aims to find key residues for haloalkane dehalogenase LinB from Sphingomonas paucimobilis (PDB id: 1mj5) that contribute to the binding of enzymes substrates on this enzymes surface. The dataset contains starting files for MD simulations in water and ions of haloalkane dehalogenase LinB and its mutants from Sphingomonas paucimobilis with substrates. It also contains scripts for running MD simulations (AMBER18).

Date Submitted: 2022-07-20

Identifier
DOI	https://doi.org/10.17026/dans-zy2-mkzc
Metadata Access	https://lifesciences.datastations.nl/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.17026/dans-zy2-mkzc

Provenance
Creator	A. Raczyńska
Publisher	DANS Data Station Life Sciences
Contributor	A. Raczyńska; A. Góra (Silesian University of Technology)
Publication Year	2022
Rights	CC0 1.0; info:eu-repo/semantics/openAccess; http://creativecommons.org/publicdomain/zero/1.0
OpenAccess	true
Contact	A. Raczyńska (Silesian University of Technology)

Representation
Resource Type	Dataset
Format	application/octet-stream; application/vnd.palm; application/zip; text/plain; application/x-sh
Size	1990986; 2050116; 2295943; 2083732; 2203525; 1971276; 2379382; 2258604; 2081542; 2095996; 3770912; 3883232; 3942928; 3970384; 4279264; 4350192; 3733472; 4174640; 4508688; 3947088; 11695724; 11168597; 10405394; 11331555; 10928213; 10395836; 10000609; 9914587; 10458920; 10258675; 2047013; 2157280; 2235901; 2157389; 2477567; 2100778; 2017777; 2272802; 1818158; 2118955; 4695176; 3979448; 4306216; 3821784; 3877320; 4086776; 4086984; 4236120; 4013976; 3442600; 11227367; 10555919; 10723660; 11066311; 10723186; 12121038; 9243120; 10241930; 10476585; 10114331; 2372776; 1989745; 1978028; 2081287; 2086433; 2046575; 2206664; 2087309; 2302039; 2262619; 3768578; 3953906; 3942466; 4180626; 4361794; 3746322; 3952242; 4286914; 4496162; 3876530; 10419080; 11664965; 10415251; 9942131; 11356242; 10392793; 11184198; 10939990; 10241300; 9993274; 2159287; 2160820; 2113078; 1807245; 2221702; 2112969; 2025588; 2477056; 2049568; 2273058; 4002631; 4306727; 4209175; 3882199; 3836647; 4694231; 3421895; 4090615; 4093527; 4002839; 10251418; 10528127; 11226817; 9193832; 10736966; 11002683; 10146763; 10528600; 12117147; 10730278; 1990438; 2088222; 2081323; 2046612; 2087346; 2303061; 1978831; 2371936; 2206701; 2262984; 4180686; 3942526; 4363726; 4287598; 3769886; 4494558; 3953966; 3747838; 3955630; 3876590; 9946115; 11661777; 11361172; 9996766; 10419710; 10241931; 10393422; 10940620; 10423533; 11186261; 2275102; 2050079; 2112604; 2113480; 1809508; 2158375; 2022047; 2230645; 2476910; 2157937; 3829910; 4310598; 3426182; 4088038; 4226150; 3883158; 4088870; 4001926; 4693942; 4003590; 10724593; 11041927; 10726513; 12116718; 10526745; 10253867; 9203919; 10530575; 11235948; 10131522; 2085046; 2078476; 2206591; 1978503; 2371717; 2261889; 2087784; 2302513; 1989562; 2045517; 3937118; 3874510; 4180478; 3954798; 3949598; 3747214; 4494142; 4285518; 3768222; 4362686; 10380252; 10939394; 10236397; 11180732; 11660065; 9992196; 9943929; 10408926; 10420869; 11358029; 2158156; 2477348; 1809289; 2049970; 2226374; 2275321; 2114575; 2022266; 2158046; 2110414; 3830326; 4311014; 4694774; 3882950; 4088454; 4005670; 3425766; 4218038; 3997766; 4088246; 10724325; 10252640; 10724799; 10534600; 10131729; 9202211; 10516435; 11236151; 12117875; 11022532; 2372119; 1989526; 2206555; 2301929; 2080849; 2261962; 2086652; 1978795; 2046356; 2087419; 3876107; 4285659; 3952651; 4361579; 3954107; 3941627; 3747771; 4180411; 4494907; 3768155; 10938557; 10418598; 10415255; 11661138; 9944525; 9991355; 11180370; 10239391; 11354805; 10389924; 2111910; 2228090; 2113115; 2021901; 2157681; 1809252; 2275175; 2157462; 2049824; 2476983; 3829635; 4087555; 4310739; 4694083; 3882675; 4000611; 4002899; 4221299; 3425699; 4087139; 11029343; 10722051; 11234839; 10251317; 9201373; 10522284; 12115600; 10721095; 10129455; 10527547; 4861528; 9223883; 22524970; 4672750; 8865291; 21701072; 4629826; 8783755; 21513741; 5069359; 9618667; 23432029; 4534050; 8601886; 21096772; 4606612; 8739659; 21412425; 5393808; 10234971; 24848046; 4846855; 9196011; 22460935; 4991067; 9469947; 23090326; 5096953; 9671083; 23552454; 4329212; 8212763; 20198640; 4772249; 9054331; 22132223; 4418236; 8381867; 20587171; 4741261; 8995467; 21996975; 4397321; 8342139; 20495896; 4144486; 7861867; 19392421; 4742903; 8998587; 22004139; 4897736; 9292699; 22679900; 4431923; 8407867; 20646903; 4494448; 8526635; 20919791; 4456780; 8455266; 20750171; 4682240; 8883538; 21734160; 4474300; 8488546; 20826635; 4106380; 7789666; 19220891; 4320124; 8195682; 20153746; 4990811; 9469682; 23080886; 4239860; 8043218; 19803444; 5284490; 10027538; 24362610; 4679722; 8878754; 21723168; 4421521; 8388290; 20596280; 4489958; 8518107; 20899980; 5039977; 9562891; 23300472; 4468825; 8477963; 20807754; 4491491; 8521019; 20906679; 5359826; 10170459; 24696427; 4545584; 8623771; 21142757; 4724288; 8963227; 21922686; 4871566; 9242987; 22565466; 5088266; 9654619; 23511235; 4766884; 9044139; 22108593; 4317313; 8190250; 20138490; 4857805; 9216938; 22497409; 4576609; 8682794; 21270164; 4438968; 8421338; 20669443; 4413126; 8372250; 20556658; 4561060; 8653258; 21202298; 4899087; 9295354; 22677574; 4455174; 8452122; 20740171; 4240225; 8043818; 19802053; 4215588; 7997018; 19694527; 4280558; 8120128; 19975426; 4419842; 8384704; 20583312; 5259707; 9980064; 24248803; 5594120; 10615296; 25708320; 5247552; 9956976; 24195763; 5495898; 10428720; 25279635; 5103012; 9682416; 23564935; 4404183; 8354960; 20514971; 4429259; 8402592; 20624416; 5453412; 10348016; 25094215; 4468387; 8477187; 20795156; 5139512; 9752019; 23724211; 5139950; 9752851; 23726119; 4498718; 8534803; 20927535; 4248182; 8058899; 19834105; 4517224; 8569955; 21008304; 4863682; 9228067; 22520377; 5360045; 10170931; 24686700; 4965626; 9421715; 22965308; 4259242; 8079907; 19882369; 5348402; 10148711; 24646646; 4118607; 7812663; 19279354; 5206490; 9879143; 24027296; 4555950; 8643415; 21188085; 4690745; 8899463; 21776385; 5419029; 10282871; 24954896; 4654610; 8830823; 21618680; 4723814; 8962350; 21921718; 4988585; 9465223; 23076273; 4897919; 9292999; 22680569; 4190585; 7949463; 19585659; 4082837; 7744791; 19115407; 5313289; 10082087; 24485570; 4447582; 8437639; 20707290; 4820758; 9146503; 22335976; 5204884; 9876167; 24012447; 5474144; 10387639; 25187604; 4893356; 9284407; 22652826; 4985117; 9458711; 23053303; 4346404; 8245447; 20265711; 4219530; 8004512; 19703895; 408739; 556; 354; 709; 426; 499; 497; 490; 294; 1938
Version	1.0
Discipline	Other