HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 20-AUG-08 3E8V COMPND POSSIBLE TRANSGLUTAMINASE-FAMILY PROTEIN; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: RESIDUES 289-370; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES FRAGILIS NCTC 9343; SOURCE 3 ORGANISM_TAXID: 272559; SOURCE 4 STRAIN: ATCC 25285; SOURCE 5 GENE: BF1045; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: MODIFIED PET26 AUTHOR J.B.BONANNO,M.RUTTER,K.T.BAIN,S.HU,R.ROMERO,D.SMITH, AUTHOR 2 S.WASSERMAN,J.M.SAUDER,S.K.BURLEY,S.C.ALMO,NEW YORK SGX AUTHOR 3 RESEARCH CENTER FOR STRUCTURAL GENOMICS (NYSGXRC) HET UNL A 1 1 SITE 1 AC1 2 HIS A 331 GLU A 363 mALA.A 289 24.91 28.56 -7.72 25.39 27.75 -8.05 25.05 31.04 -7.39 26.13 31.01 -8.00 24.20 29.79 -7.24 23.74 29.62 -5.77 2 0 16.27-999 ?-999 ?-999 ? BA UNL A 1 mLYS^A 290 24.56 32.15 -6.86 23.68 32.04 -6.40 25.91 33.74 -5.63 25.30 33.55 -4.57 25.26 33.42 -6.95 24.30 34.55 -7.36 2 0 12.91-999 ?-999 ?-999 ? BA UNL A 1 mGLY^A 291 27.15 34.22 -5.71 27.51 34.30 -6.63 28.31 36.03 -4.62 28.99 36.41 -5.56 27.89 34.60 -4.52-999.99-999.99-999.99 1 0 10.94-999 ?-999 ?-999 ? BA UNL A 1 mSER^A 292 27.91 36.83 -3.64 27.34 36.38 -2.95 29.27 38.56 -2.51 29.22 37.99 -1.42 28.27 38.24 -3.59 27.02 39.11 -3.40 2 0 7.53-999 ?-999 ?-999 ? BA UNL A 1 mVAL^A 293 30.16 39.51 -2.81 30.04 39.88 -3.73 31.14 41.46 -1.60 31.09 42.24 -2.52 31.19 39.94 -1.86 32.62 39.51 -2.36 3 0 7.34-999 ?-999 ?-999 ? BA UNL A 1 mLEU^A 294 31.14 41.85 -0.34 30.99 41.12 0.32 32.72 43.44 0.64 33.07 42.77 1.63 31.33 43.25 0.02 30.26 43.71 1.03 3 0 5.84-999 ?-999 ?-999 ? BA UNL A 1 mVAL^A 295 33.51 44.35 0.05 33.09 44.80 -0.73 34.88 46.02 1.17 34.56 47.02 0.53 34.85 44.64 0.53 35.86 44.60 -0.63 3 0 9.29-999 ?-999 ?-999 ? BA UNL A 1 mTHR^A 296 35.25 46.06 2.44 35.41 45.17 2.87 36.80 47.47 3.75 37.51 46.47 3.87 35.40 47.33 3.13 34.35 47.52 4.25 2 0 10.75-999 ?-999 ?-999 ? BA UNL A 1 mASP.A 297 37.20 48.70 4.10 36.59 49.43 3.80 38.13 48.77 6.33 36.99 48.51 6.68 38.43 48.93 4.86 39.04 50.31 4.58 2 0 14.50-999 ?-999 ?-999 ? BA UNL A 1 mALA.A 298 39.13 48.94 7.20 39.98 49.25 6.78 37.95 49.63 9.32 37.50 49.36 10.45 38.95 48.69 8.64 40.31 48.71 9.35 2 0 16.51-999 ?-999 ?-999 ? BA UNL A 1 mGLU.A 299 37.61 50.72 8.64 38.04 50.79 7.74 35.29 51.61 8.52 34.47 52.55 8.57 36.69 51.73 9.17 37.28 53.14 8.99 2 0 16.21-999 ?-999 ?-999 ? BA UNL A 1 mGLY.A 300 35.03 50.45 7.90 35.83 49.86 7.80 33.39 50.75 6.11 32.26 50.72 5.63 33.70 50.07 7.42-999.99-999.99-999.99 1 0 12.43-999 ?-999 ?-999 ? BA UNL A 1 mGLN.A 301 34.41 51.35 5.53 35.28 51.27 6.01 34.43 51.10 3.08 35.40 50.35 3.03 34.24 52.06 4.27 35.19 53.28 4.24 2 0 12.39-999 ?-999 ?-999 ? BA UNL A 1 mPRO.A 302 33.49 51.11 2.12 32.72 51.72 2.28 34.86 50.59 0.12 35.17 51.76 -0.09 33.61 50.27 0.93 32.37 50.64 0.11 3 0 10.06-999 ?-999 ?-999 ? BA UNL A 1 mVAL.A 303 35.55 49.55 -0.34 35.20 48.65 -0.06 36.33 49.50 -2.65 35.98 48.38 -3.08 36.71 49.71 -1.20 37.86 48.81 -0.77 3 0 12.44-999 ?-999 ?-999 ? BA UNL A 1 mALA.A 304 36.38 50.59 -3.42 36.58 51.44 -2.93 37.38 49.95 -5.55 38.52 50.29 -5.20 36.15 50.52 -4.85 35.81 51.88 -5.40 2 0 13.19-999 ?-999 ?-999 ? BA UNL A 1 mASP.A 305 37.14 49.08 -6.51 36.17 48.86 -6.60 39.21 47.60 -6.66 40.33 47.43 -7.15 38.18 48.50 -7.37 38.86 49.58 -8.22 2 0 15.19-999 ?-999 ?-999 ? BA UNL A 1 mALA.A 306 38.82 47.03 -5.52 37.98 47.40 -5.14 39.55 44.72 -5.78 38.55 44.44 -6.46 39.58 45.95 -4.88 39.00 45.63 -3.53 2 0 14.92-999 ?-999 ?-999 ? BA UNL A 1 mTHR^A 307 40.68 44.00 -5.84 41.45 44.39 -5.34 40.11 41.61 -5.75 40.41 41.47 -4.55 40.72 42.73 -6.59 42.15 42.37 -7.04 2 0 16.59-999 ?-999 ?-999 ? BA UNL A 1 mVAL^A 308 39.21 40.85 -6.37 39.03 41.10 -7.32 38.74 38.47 -6.43 38.17 38.29 -7.50 38.56 39.77 -5.66 37.06 40.03 -5.41 3 0 14.86-999 ?-999 ?-999 ? BA UNL A 1 mGLU^A 309 39.55 37.58 -5.86 39.96 37.90 -5.01 38.95 35.19 -5.69 38.85 35.19 -4.47 39.80 36.26 -6.41 41.28 35.93 -6.30 2 0 17.55-999 ?-999 ?-999 ? BA UNL A 1 mPHE^A 310 38.30 34.34 -6.47 38.37 34.52 -7.45 38.36 31.96 -6.24 38.67 31.68 -7.37 37.56 33.24 -5.95 36.21 33.16 -6.65 3 0 17.35-999 ?-999 ?-999 ? BA UNL A 1 mLYS^A 311 38.69 31.19 -5.21 38.29 31.48 -4.34 38.94 28.75 -4.81 38.21 28.75 -3.83 39.57 30.04 -5.33 40.85 30.28 -4.54 2 0 20.67-999 ?-999 ?-999 ? BA UNL A 1 mVAL^A 312 39.28 27.65 -5.47 39.89 27.84 -6.24 39.98 25.46 -4.61 41.08 25.53 -5.13 38.81 26.30 -5.15 38.16 25.66 -6.39 3 0 22.91-999 ?-999 ?-999 ? BA UNL A 1 mTYR^A 313 39.74 24.70 -3.55 38.79 24.72 -3.23 40.97 22.62 -3.72 40.00 21.94 -4.00 40.78 23.92 -2.92 40.35 23.62 -1.48 3 0 25.59-999 ?-999 ?-999 ? BA UNL A 1 mASN^A 314 42.20 22.32 -4.13 42.88 23.03 -3.90 43.97 20.81 -4.56 44.79 21.72 -4.52 42.53 21.09 -4.84 42.46 21.23 -6.36 2 0 29.14-999 ?-999 ?-999 ? BA UNL A 1 mTYR.A 315 44.28 19.52 -4.42 43.50 18.89 -4.47 46.34 19.92 -3.17 47.43 20.41 -3.41 45.63 19.08 -4.20 46.38 19.06 -5.53 3 0 32.49-999 ?-999 ?-999 ? BA UNL A 1 mALA.A 316 45.70 20.11 -2.01 44.80 19.67 -1.99 46.54 22.35 -1.11 47.20 22.96 -0.28 46.26 20.88 -0.89 47.52 20.21 -0.35 2 0 31.25-999 ?-999 ?-999 ? BA UNL A 1 mGLU^A 317 46.05 22.95 -2.20 45.54 22.34 -2.81 44.99 25.00 -2.98 44.07 24.28 -3.29 46.26 24.39 -2.44 47.43 24.62 -3.38 2 0 28.80-999 ?-999 ?-999 ? BA UNL A 1 mPHE^A 318 44.96 26.33 -3.10 45.79 26.78 -2.77 44.14 27.63 -5.01 45.12 28.36 -5.18 43.82 27.06 -3.64 43.42 28.19 -2.69 3 0 25.35-999 ?-999 ?-999 ? BA UNL A 1 mTYR^A 319 43.29 27.31 -5.98 42.51 26.76 -5.68 42.46 28.76 -7.76 41.28 28.50 -7.67 43.50 27.74 -7.36 43.38 26.54 -8.30 3 0 25.48-999 ?-999 ?-999 ? BA UNL A 1 mTHR^A 320 42.90 29.92 -8.22 43.90 30.00 -8.26 41.25 30.57 -9.85 41.82 30.13 -10.85 42.02 30.99 -8.62 42.78 32.25 -8.94 2 0 22.84-999 ?-999 ?-999 ? BA UNL A 1 mVAL^A 321 39.94 30.75 -9.76 39.65 31.21 -8.92 38.29 31.52 -11.45 37.85 31.43 -12.61 39.01 30.30 -10.76 38.07 29.30 -10.08 3 0 22.18-999 ?-999 ?-999 ? BA UNL A 1 mALA^A 322 38.22 32.64 -10.74 38.57 32.56 -9.81 38.32 35.03 -10.53 38.75 34.88 -9.40 37.67 33.88 -11.27 36.20 33.92 -11.10 2 0 19.54-999 ?-999 ?-999 ? BA UNL A 1 mTHR^A 323 38.42 36.17 -11.20 38.06 36.11 -12.13 38.07 38.53 -11.01 37.79 38.76 -12.20 39.00 37.38 -10.63 40.43 37.65 -11.14 2 0 18.46-999 ?-999 ?-999 ? BA UNL A 1 mLYS^A 324 37.53 39.20 -9.98 37.85 38.88 -9.09 37.15 41.54 -9.49 38.07 41.47 -8.69 36.57 40.30 -10.13 35.26 39.98 -9.41 2 0 15.47-999 ?-999 ?-999 ? BA UNL A 1 mHIS^A 325 36.60 42.70 -9.84 35.93 42.64 -10.58 35.71 44.60 -8.60 34.67 44.57 -9.22 36.97 43.94 -9.16 37.73 44.86 -10.12 3 0 14.62-999 ?-999 ?-999 ? BA UNL A 1 mTHR.A 326 35.80 45.13 -7.39 36.71 45.12 -6.98 34.19 46.96 -7.47 35.04 47.71 -7.96 34.62 45.67 -6.76 34.84 45.99 -5.30 2 0 11.37-999 ?-999 ?-999 ? BA UNL A 1 mASP.A 327 32.88 47.20 -7.53 32.31 46.46 -7.17 32.43 49.58 -7.05 33.06 49.42 -6.01 32.35 48.44 -8.08 30.94 48.23 -8.62 2 0 11.34-999 ?-999 ?-999 ? BA UNL A 1 mARG.A 328 31.80 50.72 -7.33 31.23 50.70 -8.15 31.37 51.67 -5.07 31.68 52.43 -4.15 31.95 51.89 -6.46 31.33 53.14 -7.11 2 0 11.84-999 ?-999 ?-999 ? BA UNL A 1 mSER.A 329 30.54 50.63 -4.93 30.36 50.12 -5.77 30.76 49.26 -2.81 30.44 48.98 -1.64 29.95 50.28 -3.61 28.46 49.85 -3.72 2 0 8.25-999 ?-999 ?-999 ? BA UNL A 1 mGLY.A 330 31.81 48.72 -3.44 31.97 49.07 -4.36 32.14 46.29 -3.01 32.53 45.38 -2.28 32.65 47.70 -2.81-999.99-999.99-999.99 1 0 8.34-999 ?-999 ?-999 ? BA UNL A 1 mHIS^A 331 31.31 46.09 -4.03 31.15 46.91 -4.58 31.26 44.09 -5.51 31.54 44.71 -6.53 30.69 44.79 -4.31 29.20 44.94 -4.59 3 0 -6.71-999 ?-999 ?-999 ? BA UNL A 1s mALA^A 332 31.35 42.78 -5.38 31.18 42.46 -4.45 30.86 40.61 -6.36 30.51 40.23 -5.25 31.68 41.90 -6.52 33.19 41.59 -6.56 2 0 9.24-999 ?-999 ?-999 ? BA UNL A 1 mSER^A 333 30.56 39.97 -7.48 30.99 40.34 -8.30 30.25 37.80 -8.43 30.98 38.14 -9.38 29.66 38.84 -7.50 28.28 39.27 -8.04 2 0 10.13-999 ?-999 ?-999 ? BA UNL A 1 mLEU^A 334 29.93 36.54 -8.16 29.45 36.42 -7.30 29.09 34.45 -9.11 28.50 34.18 -8.06 30.26 35.43 -9.08 31.53 34.71 -8.61 3 0 13.52-999 ?-999 ?-999 ? BA UNL A 1 mTHR^A 335 28.74 33.94 -10.28 29.14 34.41 -11.07 28.65 31.52 -10.65 29.42 31.48 -11.61 27.83 32.78 -10.35 26.72 33.00 -11.37 2 0 15.64-999 ?-999 ?-999 ? BA UNL A 1 mALA.A 336 28.51 30.52 -9.80 27.83 30.66 -9.08 28.61 28.11 -9.33 27.60 28.25 -8.62 29.31 29.31 -9.93 30.70 29.50 -9.29 2 0 18.36-999 ?-999 ?-999 ? BA UNL A 1 mGLY.A 337 29.16 26.92 -9.61 29.92 26.97 -10.26 28.60 25.82 -7.48 29.47 26.48 -6.90 28.67 25.67 -9.00-999.99-999.99-999.99 1 0 20.91-999 ?-999 ?-999 ? BA UNL A 1 mLYS.A 338 27.57 25.26 -6.87 26.88 24.87 -7.48 28.73 24.52 -4.84 29.32 23.64 -5.49 27.47 25.22 -5.42 26.16 24.55 -4.98 2 0 19.91-999 ?-999 ?-999 ? BA UNL A 1 mGLY^A 339 29.17 24.93 -3.64 28.51 25.49 -3.14 31.25 25.71 -2.46 30.83 26.87 -2.56 30.51 24.56 -3.14-999.99-999.99-999.99 1 0 20.58-999 ?-999 ?-999 ? BA UNL A 1 mASP^A 340 32.32 25.38 -1.75 32.58 24.42 -1.84 34.17 26.93 -1.72 34.94 26.22 -2.37 33.06 26.31 -0.92 33.69 25.58 0.28 2 0 19.50-999 ?-999 ?-999 ? BA UNL A 1 mMET^A 341 34.26 28.25 -1.71 33.52 28.73 -1.24 36.08 29.74 -1.31 35.39 30.24 -0.43 35.41 28.90 -2.35 34.98 29.79 -3.52 2 0 18.41-999 ?-999 ?-999 ? BA UNL A 1 mLEU^A 342 37.40 29.88 -1.41 37.84 29.22 -2.03 38.07 32.21 -1.48 38.43 32.24 -2.67 38.12 30.91 -0.67 39.56 30.48 -0.40 3 0 18.35-999 ?-999 ?-999 ? BA UNL A 1 mVAL^A 343 37.57 33.27 -0.87 37.26 33.12 0.07 38.67 35.42 -1.02 38.83 35.60 0.18 37.51 34.56 -1.54 36.14 35.25 -1.31 3 0 15.48-999 ?-999 ?-999 ? BA UNL A 1 mTRP^A 344 39.50 35.94 -1.92 39.24 35.79 -2.87 40.58 38.07 -2.04 40.59 38.27 -3.24 40.69 36.67 -1.50 41.98 35.97 -1.98 3 0 16.99-999 ?-999 ?-999 ? BA UNL A 1 mALA^A 345 40.44 39.05 -1.16 40.49 38.77 -0.21 41.47 41.23 -1.33 42.01 41.15 -0.23 40.23 40.41 -1.63 39.01 41.03 -0.96 2 0 15.24-999 ?-999 ?-999 ? BA UNL A 1 mSER^A 346 41.92 41.99 -2.33 41.42 41.91 -3.19 43.01 44.23 -2.83 42.40 44.40 -3.89 43.08 42.87 -2.12 44.40 42.14 -2.43 2 0 17.68-999 ?-999 ?-999 ? BA UNL A 1 mLYS^A 347 43.67 45.20 -2.21 44.05 44.93 -1.33 45.08 47.15 -2.21 45.23 47.27 -0.98 43.81 46.55 -2.77 42.61 47.42 -2.38 2 0 18.58-999 ?-999 ?-999 ? BA UNL A 1 mASP.A 348 46.00 47.50 -3.13 45.73 47.26 -4.06 47.98 47.55 -1.60 48.28 48.23 -0.61 47.27 48.18 -2.79 47.02 49.68 -2.53 2 0 22.21-999 ?-999 ?-999 ? BA UNL A 1 mGLY.A 349 48.21 46.24 -1.67 47.86 45.80 -2.50 48.24 45.44 0.76 48.85 45.04 1.76 48.92 45.53 -0.59-999.99-999.99-999.99 1 0 23.38-999 ?-999 ?-999 ? BA UNL A 1 mARG^A 350 46.96 45.83 0.83 46.66 46.37 0.04 45.19 44.36 1.49 44.80 44.37 0.32 46.12 45.48 1.98 45.35 46.70 2.54 2 0 20.67-999 ?-999 ?-999 ? BA UNL A 1 mPHE^A 351 44.88 43.39 2.35 45.23 43.53 3.28 43.25 41.62 3.03 43.52 41.83 4.21 44.10 42.21 1.92 45.02 41.12 1.33 3 0 18.74-999 ?-999 ?-999 ? BA UNL A 1 mGLY^A 352 42.22 40.86 2.64 42.05 40.91 1.65 40.82 38.88 2.80 40.79 38.87 1.57 41.43 40.05 3.56-999.99-999.99-999.99 1 0 16.79-999 ?-999 ?-999 ? BA UNL A 1 mTYR^A 353 40.32 37.90 3.53 40.33 38.06 4.52 38.69 36.03 3.73 38.55 36.27 4.94 39.80 36.69 2.91 40.93 35.68 2.67 3 0 16.38-999 ?-999 ?-999 ? BA UNL A 1 mSER^A 354 37.88 35.23 3.06 37.97 35.27 2.06 36.37 33.32 2.83 36.48 33.41 1.61 36.95 34.35 3.74 35.83 35.14 4.42 2 0 15.56-999 ?-999 ?-999 ? BA UNL A 1 mLYS^A 355 35.74 32.35 3.46 35.78 32.45 4.46 33.72 31.70 2.38 32.98 32.25 3.18 35.08 31.24 2.81 34.90 30.06 3.77 2 0 16.38-999 ?-999 ?-999 ? BA UNL A 1 mLEU^A 356 33.38 31.44 1.12 34.11 31.13 0.52 31.54 30.24 0.22 32.15 29.60 -0.65 32.03 31.60 0.69 31.92 32.73 -0.35 3 0 14.25-999 ?-999 ?-999 ? BA UNL A 1 mSER^A 357 30.48 29.77 0.87 30.20 30.32 1.65 28.71 28.89 -0.52 27.67 29.41 -0.14 29.78 28.55 0.47 29.13 27.90 1.66 2 0 16.30-999 ?-999 ?-999 ? BA UNL A 1 mPHE^A 358 28.97 28.61 -1.79 29.82 28.10 -1.92 26.85 28.16 -2.82 26.96 26.92 -2.86 28.08 29.01 -2.87 28.77 28.86 -4.22 3 0 15.74-999 ?-999 ?-999 ? BA UNL A 1 mGLY.A 359 25.70 28.80 -2.70 25.75 29.80 -2.72 24.01 28.01 -1.12 22.93 27.49 -0.88 24.47 28.08 -2.56-999.99-999.99-999.99 1 0 16.45-999 ?-999 ?-999 ? BA UNL A 1 mLYS.A 360 24.81 28.51 -0.17 25.67 28.86 -0.55 24.64 29.99 1.84 23.82 30.44 2.66 24.48 28.56 1.27 25.39 27.64 2.11 2 0 15.82-999 ?-999 ?-999 ? BA UNL A 1 mASP.A 361 25.72 30.66 1.45 26.29 30.16 0.80 25.50 32.98 0.87 25.66 32.75 -0.32 26.04 32.02 1.91 27.56 32.21 2.02 2 0 12.42-999 ?-999 ?-999 ? BA UNL A 1 mASN.A 362 24.88 34.07 1.28 24.77 34.19 2.27 25.43 36.05 -0.14 25.73 36.29 -1.33 24.42 34.97 0.23 23.04 35.55 0.55 2 0 9.39-999 ?-999 ?-999 ? BA UNL A 1 mGLU^A 363 25.95 36.70 0.89 25.63 36.39 1.79 27.86 37.76 1.85 27.48 37.79 3.03 26.89 37.75 0.70 26.21 39.11 0.59 2 0 -6.70-999 ?-999 ?-999 ? BA UNL A 1s mLEU^A 364 29.13 37.76 1.48 29.27 37.73 0.49 30.78 39.20 2.50 31.08 39.83 1.50 30.22 37.78 2.41 31.27 36.78 1.89 3 0 8.35-999 ?-999 ?-999 ? BA UNL A 1 mLYS^A 365 30.91 39.72 3.72 30.45 39.20 4.44 33.11 40.60 4.25 33.40 39.83 5.17 31.65 40.94 3.94 31.04 41.75 5.08 2 0 7.97-999 ?-999 ?-999 ? BA UNL A 1 mILE^A 366 34.02 41.19 3.47 33.64 41.71 2.71 36.11 42.39 4.11 36.03 43.36 3.37 35.46 41.04 3.75 36.23 40.37 2.58 3 0 11.05-999 ?-999 ?-999 ? BA UNL A 1 mTHR^A 367 36.76 42.39 5.26 36.69 41.52 5.74 38.97 43.43 5.40 39.68 42.53 5.83 37.50 43.52 5.82 37.35 43.50 7.37 2 0 13.28-999 ?-999 ?-999 ? BA UNL A 1 mLEU.A 368 39.40 44.34 4.53 38.69 44.93 4.15 41.64 44.83 5.41 42.14 45.95 5.50 40.81 44.44 4.19 41.02 45.46 3.09 3 0 15.80-999 ?-999 ?-999 ? BA UNL A 1 mASP.A 369 41.79 43.88 6.34 41.49 42.98 6.02 43.76 43.62 7.82 44.22 43.43 8.94 42.32 44.10 7.67 41.45 43.36 8.71 2 0 18.42-999 ?-999 ?-999 ? BA UNL A 1 mLYS.A 370 44.47 43.42 6.72 44.04 43.71 5.87 46.78 43.35 5.78 46.38 44.05 4.86 45.79 42.80 6.81 45.67 41.28 6.66 2 0 21.38-999 ?-999 ?-999 ? BA UNL A 1