DynDom - Protein Domain Motions

Bifunctional Sat/aps Kinase

(All numbering and residues are taken from first PDB file)

Run Details Domains Sequence Morph Domain Pairs Contact Graph

DynDom run details

Property	Value
Name	Bifunctional Sat/aps Kinase
Conformer 1 (PDB)	2gks (B)
Conformer 2 (PDB)	2gks (A)
Window Length	5
Minimum ratio	1.0
Minimum domain size	20

Domains

Domain	Size	Backbone RMSD (A)	Residues
1	331	0.52	6 - 304 307 - 317 339 - 339 342 - 344 349 - 365
2	187	2.32	305 - 306 318 - 338 340 - 341 345 - 348 366 - 544

Sequence

`________________________________________________________________________________________________________________________` `2gks(B) : KIKYLKSIQISQRSVLDLELLAVGAFTPLDRFMGEEDYRNVVESMRLKSGTLFPIPITLPMEKEIAKDLKEGEWIVLRDPKNVPLAIMRVEEVYKWNLEYEAKNVLGTTDPRHPLVAEMH` `:` `2gks(A) : *IKYLKSIQISQRSVLDLELLAVGAFTPLDRFMGEEDYRNVVESMRLKSGTLFPIPITLPMEKEIAKDLKEGEWIVLRDPKNVPLAIMRVEEVYKWNLEYEAKNVLGTTDPRHPLVAEMH` `________________________________________________________________________________________________________________________` `________________________________________________________________________________________________________________________` `2gks(B) : TWGEYYISGELKVIQLPKYYDFPEYRKTPKQVREEIKSLGLDKIVAFQTRNPMHRVHEELTKRAMEKVGGGLLLHPVVGLTKPGDVDVYTRMRIYKVLYEKYYDKKKTILAFLPLAMRMA` `:` `2gks(A) : TWGEYYISGELKVIQLPKYYDFPEYRKTPKQVREEIKSLGLDKIVAFQTRNPMHRVHEELTKRAMEKVGGGLLLHPVVGLTKPGDVDVYTRMRIYKVLYEKYYDKKKTILAFLPLAMRMA` `________________________________________________________________________________________________________________________` `___________________________________________________________304__________317___338_______348______________365____________` `2gks(B) : GPREALWHGIIRRNYGATHFIVGRDHASPGKDSKGKPFYDPYEAQELFKKYEDEIGIKMVPFEELVYVPELDQYVEINEiRENFLKQGRKLPEWFTRPEVAEILAETYVPKHKQGFCVWL` `:` `2gks(A) : GPREALWHGIIRRNYGATHFIVGRDHASPGKDSKGKPFYDPYEAQELFKKYEDEIGIKMVPFEELVYVPELDQYVEINEiRENFLKQGRKLPEWFTRPEVAEILAETYVPKHKQGFCVWL` `___________________________________________________________304__________317___338_______348______________365____________` `________________________________________________________________________________________________________________________` `2gks(B) : TGLPCAGKSTIAEILATMLQARGRKVTLLDGDVVRTHLSRGLGFSKEDRITNILRVGFVASEIVKHNGVVICALVSPYRSARNQVRNMMEEGKFIEVFVDAPVEVCEERDVKGLYKKAKE` `:` `2gks(A) : TGLPCAGKSTIAEILATMLQARGRKVTLLDGDVVRTHLSRGLGFSKEDRITNILRVGFVASEIVKHNGVVICALVSPYRSARNQVRNMMEEGKFIEVFVDAPVEVCEERDVKGLYKKA--` `________________________________________________________________________________________________________________________` `_________________________________________________` `2gks(B) :` `GLIKGFTGVDDPYEPPVAPEVRVDTTKLTPEESALKILEFLKKEGFIKD` `:` `2gks(A) :` `----gFTGVDDPYEPPVAPEVRVDTTKLTPEESALKILEFLKKEGFIKD` `_________________________________________________`

Morph

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jsmol/j2s/J/g3d/PixelatorT.js

-- required by J.g3d.Graphics3D ajax=false async=true

JSmol exec jmolApplet start applet null

Jmol JavaScript applet jmolApplet__09898772511364617__ initializing

Jmol getValue debug null

Jmol getValue logLevel null

Jmol getValue allowjavascript null

AppletRegistry.checkIn(jmolApplet__09898772511364617__)

vwrOptions:

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setting document base to "https://dyndom.cmp.uea.ac.uk/dyndom/dyndomRun.do;jsessionid=8d8df70be056835064c9c9c9f88e?ddid=BIFUN5R1&action=view"

Jmol Version: 14.2.12_2015.02.11 2015-02-11 06:00

java.vendor: Java2Script (HTML5)

java.version: 2014-12-19 08:17:57 (JSmol/j2s)

os.name: Mozilla/5.0 AppleWebKit/537.36 (KHTML, like Gecko; compatible; ClaudeBot/1.0; +claudebot@anthropic.com)

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processors available: 1

useCommandThread: false

appletId:jmolApplet (signed)

jsmol/j2s/core/corescript.z.js

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Jmol getValue emulate null

defaults = "Jmol"

Jmol getValue boxbgcolor null

Jmol getValue bgcolor #FFFFFF

backgroundColor = "#FFFFFF"

Jmol getValue ANIMFRAMECallback null

Jmol getValue APPLETREADYCallback Jmol._readyCallback

APPLETREADYCallback = "Jmol._readyCallback"

callback set for APPLETREADYCallback Jmol._readyCallback APPLETREADY

Jmol getValue ATOMMOVEDCallback null

Jmol getValue CLICKCallback null

Jmol getValue DRAGDROPCallback null

Jmol getValue ECHOCallback null

Jmol getValue ERRORCallback null

Jmol getValue EVALCallback null

Jmol getValue HOVERCallback null

Jmol getValue LOADSTRUCTCallback null

Jmol getValue MEASURECallback null

Jmol getValue MESSAGECallback null

Jmol getValue MINIMIZATIONCallback null

Jmol getValue PICKCallback null

Jmol getValue RESIZECallback null

Jmol getValue SCRIPTCallback null

Jmol getValue SYNCCallback null

Jmol getValue STRUCTUREMODIFIEDCallback null

Jmol getValue doTranslate null

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Jmol getValue script null

Jmol getValue loadInline null

Jmol getValue load null

Jmol applet jmolApplet__09898772511364617__ ready

script 1 started

FileManager.getAtomSetCollectionFromFile(dyndommorphdb/BIFUN5R1.pdb)

FileManager opening 1 https://dyndom.cmp.uea.ac.uk/dyndom/dyndommorphdb/BIFUN5R1.pdb

The Resolver thinks Pdb

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jsmol/j2s/J/shape/Mesh.js

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jsmol/j2s/J/renderbio/RocketRenderer.js

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#jmolScript: select all; color grey; background white;

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#jmolScript: select 305- 306, 318- 338, 340- 341, 345- 348, 366- 544

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#jmolScript: select 547- 571

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#jmolScript: backbone 100;

#jmolScript: select 572- 585

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#jmolScript: select 304- 305, 317- 318, 339- 341, 342- 345, 365- 366

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#jmolScript: set echo top left;color echo [x0D0D99];echo "DynDom"

#jmolScript: set antialiasDisplay ON

TRANSFERASE 03-APR-06 2GKS

CRYSTAL STRUCTURE OF THE BI-FUNCTIONAL ATP SULFURYLASE-APS K

AQUIFEX AEOLICUS, A CHEMOLITHOTROPHIC THERMOPHILE

found biomolecule 1: A, B

biomolecule 1: number of transforms: 1

jsmol/j2s/core/coresym.z.js

-- required by ClazzNode ajax=true async=false

Time for openFile(dyndommorphdb/BIFUN5R1.pdb): 2775 ms

reading 101232 atoms

ModelSet: haveSymmetry:false haveUnitcells:true haveFractionalCoord:false

24 models in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

Default Van der Waals type for model set to Jmol

101232 atoms created

ModelSet: autobonding; use autobond=false to not generate bonds automatically

TRANSFERASE 03-APR-06 2GKS

CRYSTAL STRUCTURE OF THE BI-FUNCTIONAL ATP SULFURYLASE-APS K

AQUIFEX AEOLICUS, A CHEMOLITHOTROPHIC THERMOPHILE

found biomolecule 1: A, B

Adding embedded #jmolscript: select ({4179:4217});backbone only;select ({8397:8435});backbone only;select ({12615:12653});backbone only;select ({16833:16871});backbone only;select ({21051:21089});backbone only;select ({25269:25307});backbone only;select ({29487:29525});backbone only;select ({33705:33743});backbone only;select ({37923:37961});backbone only;select ({42141:42179});backbone only;select ({46359:46397});backbone only;select ({50577:50615});backbone only;select ({54795:54833});backbone only;select ({59013:59051});backbone only;select ({63231:63269});backbone only;select ({67449:67487});backbone only;select ({71667:71705});backbone only;select ({75885:75923});backbone only;select ({80103:80141});backbone only;select ({84321:84359});backbone only;select ({88539:88577});backbone only;select ({92757:92795});backbone only;select ({96975:97013});backbone only;select ({101193:101231});backbone only;select *; select all; color grey; background white; select 6- 304, 307- 317, 339- 339, 342- 344, 349- 365; color [0 ,0 ,255]; select 305- 306, 318- 338, 340- 341, 345- 348, 366- 544; color [255,0 ,0 ]; select 547- 571; color [0 ,0 ,255]; backbone 100; select 572- 585; color [255,0 ,0 ]; backbone 100; select 304- 305, 317- 318, 339- 341, 342- 345, 365- 366; color [0 ,255,0 ]; select 306- 307, 338- 339, 340- 344, 348- 352; color [0 ,255,0 ]; select all; anim mode loop 0.5 0.5;anim on; set echo top left;color echo [x0D0D99];echo "DynDom"; set antialiasDisplay ON

24 models

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jsmol/j2s/J/g3d/HermiteRenderer.js

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jsmol/j2s/core/coretext.z.js

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DynDom

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Domain Pairs

Property	Value
Fixed Domain ( blue )	1
Moving Domain ( red )	2
Rotation Angle (deg)	9.8
Translation (A)	0.3
Closure (%)	81.8
Bending Residues ( green )	304 - 307 317 - 318 338 - 345 348 - 352 365 - 366
Bending Region Analysis

Dynamic Contact Graph

Conformer 1 Contact:
Residue 1 ———› Residue 2

Conformer 2 Contact:
Residue 2 ———› Residue 1

Movement classification: Hinge

PyMOL Script

Download and extract PyMOL PML script file

Bifunctional Sat/aps Kinase

DynDom run details

Domains

Sequence

Morph

Domain Pairs

Dynamic Contact Graph

Full-size image

Conformer 1 Contact:Residue 1 ———› Residue 2

Conformer 2 Contact:Residue 2 ———› Residue 1

Movement classification: Hinge

PyMOL Script

Conformer 1 Contact:
Residue 1 ———› Residue 2

Conformer 2 Contact:
Residue 2 ———› Residue 1