Group:SMART:2010 Pingry SMART Team Models

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Revision as of 18:44, 4 April 2010

Return to 2010 SMART Team Page: 2010 Pingry SMART Team

General design guidelines

Helix color (blue): [128,128,192]

Sheet color (red): [255,128,128]

Three residues (ARG-R, SER-S, ASN-N; residue numbers differ by structure) that bind cofactor: display sidechains and color CPK

AdhD K249G/H255R double mutant

Design description

(β/α)8 secondary structure features colored blue and red.

Two mutated residues have backbone colored blue: K249G and H255R

Residues involved in cofactor binding and conserved among AKR's have sidechains highlighted: S251, N252, and H255R.

Amino terminus colored dark blue: [0,0,128]

Carboxyl terminus colored cherry: [128,0,0]

Design script:

Select all

Backbone off

Wireframe off

Spacefill off

Cartoon off

Backbone 300

Color white

Select (253-260) or (230-241) or (190-198) or (157-165) or (131-144) or (98-112) or (68-78) or (40-53)

Color [128,128,192]

Select (118-122) or (149-153) or (174-177) or (201-205) or (244-249) or (22-25) or (57-61) or (86-91)

Color [255,128,128]

Select 249 and (sidechain or alpha)

Wireframe 250

Select 249 and sidechain

Color cpk

Select 249 and alpha

Color [0,0,255]

Select 255 and (sidechain or alpha)

Wireframe 250

Select 255 and sidechain

Color cpk

Select 255 and alpha

Color [0,0,255]

Select (251 or 252) and (sidechain or alpha)

Wireframe 250

Select (251 or 252) and (sidechain)

Color cpk

Select 5

Color [0,0,128]

Select 276

Color [128,0,0]

PDB ID: 1a80, 2,5-diketo-d-gluconic acid reductase with NADPH (wild-type)

PDB ID: 1m9h, Mutant 2,5-diketo-d-gluconic acid reductase with NADH (mutant)

Select (22 or 232 or 238 or 272) and (sidechain or alpha) Wireframe 250 Select (22 or 232 or 238 or 272) and sidechain Color cpk Select (22 or 232 or 238 or 272) and alpha Color [255,128,0]

Select (233 or 234) and (sidechain or alpha) Wireframe 250 Select (233 or 234) and sidechain Color CPK

Select 187 and (sidechain or alpha) Wireframe 250 Select 187 and sidechain Color CPK

Display sidechain Color sidechain CPK

PDB ID: 1mi3, Xylose reductase with NAD+

Select all

Cartoon off

Spacefill off

Backbone 300

Color white

Select hetero and not water

Wireframe 250

Color cpk

Select 27-41 or 54-68 or 89-104 or 146-160 or 172-183 or 200-210 or 255-266 or 277-286

Color [128,255,255]

Select 20-22 or 45-47 or 77-82 or 108-113 or 163-169 or 189-193 or 213-217 or 270-271

Color [255,128,128]

Select 274-280

Color [255,255,0]

Select 225-229

Color [255,128,0]

select (275 or 276 or 280) and (sidechain or alpha)

wireframe 250

select (275 or 276 or 280) and (sidechain)

color cpk

select (275 or 276 or 280) and (alpha)

color [128,128,255]

select (274 or 227) and (sidechain or alpha)

wireframe 250

select (274 or 227) and (sidechain)

color cpk

PDB ID: 1afs, Rat liver 3-alpha-hydroxysteroid dihydrodiol dehydrogenase with cofactor and testosterone

select all

backbone off

spacefill off

cartoon off

wireframe off

backbone 300

color white

select hetero and not water

wireframe 250

color cpk

select sheet

color [255, 128, 128]

select 274-284 or 253-263 or 200-209 or 170-177 or 145-156 or 92-106 or 58-70 or 31-43

color [128, 255, 255]

select (54 or 86 or 118 or 120 or 122 or 128 or 129 or 137 or 139 or 227) and (sidechain)

wireframe 250

color cpk

select (50 or 55 or 84) and (sidechain)

wireframe 250

color [128,0,128]

select (28 or 224) and (sidechain)

wireframe 250

color [0,255,0]

select (24 or 166 or 167 or 190 or 216 or 219 or 221 or 270 or 271 or 272 or 276) and (sidechain)

wireframe 250

color [255,127,0]

select 116-142 and backbone

color [0,0,255]

select 217-235 and backbone

color [0,0,255]