HEADER HYDROLASE 06-OCT-11 4A45
TITLE CPGH89CBM32-5, FROM CLOSTRIDIUM PERFRINGENS, IN COMPLEX WITH GALNAC-
TITLE 2 BETA-1,3-GALACTOSE
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: ALPHA-N-ACETYLGLUCOSAMINIDASE FAMILY PROTEIN;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: CBM32-5, RESIDUES 1356-1493;
COMPND 5 SYNONYM: GH89_CBM32-5;
COMPND 6 EC: 3.2.1.50;
COMPND 7 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM PERFRINGENS;
SOURCE 3 ORGANISM_TAXID: 1502;
SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 5 EXPRESSION_SYSTEM_TAXID: 469008;
SOURCE 6 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)
KEYWDS HYDROLASE, FAMILY 89 GLYCOSIDE HYDROLASE, FAMILY 32 CARBOHYDRATE-
KEYWDS 2 BINDING MODULE
EXPDTA X-RAY DIFFRACTION
AUTHOR E.FICKO-BLEAN,C.P.STUART,M.D.SUITS,M.CID,M.TESSIER,R.J.WOODS,
AUTHOR 2 A.B.BORASTON
REVDAT 3 29-JUL-20 4A45 1 COMPND REMARK HETNAM LINK
REVDAT 3 2 1 SITE ATOM
REVDAT 2 18-APR-12 4A45 1 JRNL
REVDAT 1 04-APR-12 4A45 0
JRNL AUTH E.FICKO-BLEAN,C.P.STUART,M.D.SUITS,M.CID,M.TESSIER,
JRNL AUTH 2 R.J.WOODS,A.B.BORASTON
JRNL TITL CARBOHYDRATE RECOGNITION BY AN ARCHITECTURALLY COMPLEX
JRNL TITL 2 ALPHA-N-ACETYLGLUCOSAMINIDASE FROM CLOSTRIDIUM PERFRINGENS.
JRNL REF PLOS ONE V. 7 33524 2012
JRNL REFN ESSN 1932-6203
JRNL PMID 22479408
JRNL DOI 10.1371/JOURNAL.PONE.0033524
REMARK 2
REMARK 2 RESOLUTION. 1.75 ANGSTROMS.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : REFMAC 5.2.0019
REMARK 3 AUTHORS : MURSHUDOV,SKUBAK,LEBEDEV,PANNU,STEINER,
REMARK 3 : NICHOLLS,WINN,LONG,VAGIN
REMARK 3
REMARK 3 REFINEMENT TARGET : MAXIMUM LIKELIHOOD
REMARK 3
REMARK 3 DATA USED IN REFINEMENT.
REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.75
REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 45.13
REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL
REMARK 3 COMPLETENESS FOR RANGE (%) : 97.9
REMARK 3 NUMBER OF REFLECTIONS : 13707
REMARK 3
REMARK 3 FIT TO DATA USED IN REFINEMENT.
REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT
REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM
REMARK 3 R VALUE (WORKING + TEST SET) : 0.201
REMARK 3 R VALUE (WORKING SET) : 0.199
REMARK 3 FREE R VALUE : 0.246
REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.100
REMARK 3 FREE R VALUE TEST SET COUNT : 739
REMARK 3
REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN.
REMARK 3 TOTAL NUMBER OF BINS USED : 20
REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 1.75
REMARK 3 BIN RESOLUTION RANGE LOW (A) : 1.80
REMARK 3 REFLECTION IN BIN (WORKING SET) : 994
REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 97.78
REMARK 3 BIN R VALUE (WORKING SET) : 0.3010
REMARK 3 BIN FREE R VALUE SET COUNT : 64
REMARK 3 BIN FREE R VALUE : 0.3890
REMARK 3
REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
REMARK 3 PROTEIN ATOMS : 1063
REMARK 3 NUCLEIC ACID ATOMS : 0
REMARK 3 HETEROGEN ATOMS : 28
REMARK 3 SOLVENT ATOMS : 151
REMARK 3
REMARK 3 B VALUES.
REMARK 3 FROM WILSON PLOT (A**2) : NULL
REMARK 3 MEAN B VALUE (OVERALL, A**2) : 26.39
REMARK 3 OVERALL ANISOTROPIC B VALUE.
REMARK 3 B11 (A**2) : 1.29000
REMARK 3 B22 (A**2) : -0.17000
REMARK 3 B33 (A**2) : -1.11000
REMARK 3 B12 (A**2) : 0.00000
REMARK 3 B13 (A**2) : 0.00000
REMARK 3 B23 (A**2) : 0.00000
REMARK 3
REMARK 3 ESTIMATED OVERALL COORDINATE ERROR.
REMARK 3 ESU BASED ON R VALUE (A): 0.135
REMARK 3 ESU BASED ON FREE R VALUE (A): 0.133
REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.093
REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 2.877
REMARK 3
REMARK 3 CORRELATION COEFFICIENTS.
REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.954
REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.931
REMARK 3
REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT
REMARK 3 BOND LENGTHS REFINED ATOMS (A): 1112 ; 0.015 ; 0.022
REMARK 3 BOND LENGTHS OTHERS (A): NULL ; NULL ; NULL
REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 1507 ; 1.716 ; 1.975
REMARK 3 BOND ANGLES OTHERS (DEGREES): NULL ; NULL ; NULL
REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 138 ;10.254 ; 5.000
REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 49 ;41.631 ;25.918
REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 182 ;14.404 ;15.000
REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 2 ;11.336 ;15.000
REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 170 ; 0.137 ; 0.200
REMARK 3 GENERAL PLANES REFINED ATOMS (A): 833 ; 0.006 ; 0.020
REMARK 3 GENERAL PLANES OTHERS (A): NULL ; NULL ; NULL
REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): 532 ; 0.228 ; 0.200
REMARK 3 NON-BONDED CONTACTS OTHERS (A): NULL ; NULL ; NULL
REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): 738 ; 0.303 ; 0.200
REMARK 3 NON-BONDED TORSION OTHERS (A): NULL ; NULL ; NULL
REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): 123 ; 0.170 ; 0.200
REMARK 3 H-BOND (X...Y) OTHERS (A): NULL ; NULL ; NULL
REMARK 3 POTENTIAL METAL-ION REFINED ATOMS (A): 5 ; 0.411 ; 0.200
REMARK 3 POTENTIAL METAL-ION OTHERS (A): NULL ; NULL ; NULL
REMARK 3 SYMMETRY VDW REFINED ATOMS (A): 31 ; 0.266 ; 0.200
REMARK 3 SYMMETRY VDW OTHERS (A): NULL ; NULL ; NULL
REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): 10 ; 0.130 ; 0.200
REMARK 3 SYMMETRY H-BOND OTHERS (A): NULL ; NULL ; NULL
REMARK 3 SYMMETRY METAL-ION REFINED ATOMS (A): 1 ; 0.453 ; 0.200
REMARK 3 SYMMETRY METAL-ION OTHERS (A): NULL ; NULL ; NULL
REMARK 3
REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT
REMARK 3 MAIN-CHAIN BOND REFINED ATOMS (A**2): 686 ; 0.970 ; 1.500
REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 1095 ; 1.709 ; 2.000
REMARK 3 MAIN-CHAIN ANGLE OTHER ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 440 ; 2.274 ; 3.000
REMARK 3 SIDE-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 412 ; 3.577 ; 4.500
REMARK 3 SIDE-CHAIN ANGLE OTHER ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3 LONG RANGE B REFINED ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3 LONG RANGE B OTHER ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3
REMARK 3 ANISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT
REMARK 3 RIGID-BOND RESTRAINTS (A**2): NULL ; NULL ; NULL
REMARK 3 SPHERICITY; FREE ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3 SPHERICITY; BONDED ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3
REMARK 3 NCS RESTRAINTS STATISTICS
REMARK 3 NUMBER OF DIFFERENT NCS GROUPS : NULL
REMARK 3
REMARK 3 TLS DETAILS
REMARK 3 NUMBER OF TLS GROUPS : NULL
REMARK 3
REMARK 3 BULK SOLVENT MODELLING.
REMARK 3 METHOD USED : MASK
REMARK 3 PARAMETERS FOR MASK CALCULATION
REMARK 3 VDW PROBE RADIUS : 1.40
REMARK 3 ION PROBE RADIUS : 0.80
REMARK 3 SHRINKAGE RADIUS : 0.80
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING
REMARK 3 POSITIONS.
REMARK 4
REMARK 4 4A45 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 06-OCT-11.
REMARK 100 THE DEPOSITION ID IS D_1290049934.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
REMARK 200 DATE OF DATA COLLECTION : NULL
REMARK 200 TEMPERATURE (KELVIN) : 113
REMARK 200 PH : NULL
REMARK 200 NUMBER OF CRYSTALS USED : NULL
REMARK 200
REMARK 200 SYNCHROTRON (Y/N) : N
REMARK 200 RADIATION SOURCE : ROTATING ANODE
REMARK 200 BEAMLINE : NULL
REMARK 200 X-RAY GENERATOR MODEL : NULL
REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M
REMARK 200 WAVELENGTH OR RANGE (A) : 1.5418
REMARK 200 MONOCHROMATOR : NULL
REMARK 200 OPTICS : NULL
REMARK 200
REMARK 200 DETECTOR TYPE : IMAGE PLATE
REMARK 200 DETECTOR MANUFACTURER : RIGAKU-MSC R-AXIS IV++
REMARK 200 INTENSITY-INTEGRATION SOFTWARE : D*TREK
REMARK 200 DATA SCALING SOFTWARE : D*TREK
REMARK 200
REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 14448
REMARK 200 RESOLUTION RANGE HIGH (A) : 1.750
REMARK 200 RESOLUTION RANGE LOW (A) : 20.000
REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 2.000
REMARK 200
REMARK 200 OVERALL.
REMARK 200 COMPLETENESS FOR RANGE (%) : 97.9
REMARK 200 DATA REDUNDANCY : 4.400
REMARK 200 R MERGE (I) : 0.06000
REMARK 200 R SYM (I) : NULL
REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : 10.7000
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL
REMARK 200 COMPLETENESS FOR SHELL (%) : NULL
REMARK 200 DATA REDUNDANCY IN SHELL : NULL
REMARK 200 R MERGE FOR SHELL (I) : NULL
REMARK 200 R SYM FOR SHELL (I) : NULL
REMARK 200 <I/SIGMA(I)> FOR SHELL : NULL
REMARK 200
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: OTHER
REMARK 200 SOFTWARE USED: NULL
REMARK 200 STARTING MODEL: NONE
REMARK 200
REMARK 200 REMARK: NONE
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS (%): 38.74
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.01
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: NULL
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21
REMARK 290
REMARK 290 SYMOP SYMMETRY
REMARK 290 NNNMMM OPERATOR
REMARK 290 1555 X,Y,Z
REMARK 290 2555 -X+1/2,-Y,Z+1/2
REMARK 290 3555 -X,Y+1/2,-Z+1/2
REMARK 290 4555 X+1/2,-Y+1/2,-Z
REMARK 290
REMARK 290 WHERE NNN -> OPERATOR NUMBER
REMARK 290 MMM -> TRANSLATION VECTOR
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY
REMARK 290 RELATED MOLECULES.
REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 16.90150
REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 35.32900
REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 29.31550
REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 35.32900
REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 16.90150
REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 29.31550
REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000
REMARK 290
REMARK 290 REMARK: NULL
REMARK 300
REMARK 300 BIOMOLECULE: 1
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON
REMARK 300 BURIED SURFACE AREA.
REMARK 350
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS
REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
REMARK 350
REMARK 350 BIOMOLECULE: 1
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B
REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000
REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000
REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000
REMARK 465
REMARK 465 MISSING RESIDUES
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)
REMARK 465
REMARK 465 M RES C SSSEQI
REMARK 465 MET A 1333
REMARK 465 GLY A 1334
REMARK 465 SER A 1335
REMARK 465 SER A 1336
REMARK 465 HIS A 1337
REMARK 465 HIS A 1338
REMARK 465 HIS A 1339
REMARK 465 HIS A 1340
REMARK 465 HIS A 1341
REMARK 465 HIS A 1342
REMARK 465 SER A 1343
REMARK 465 SER A 1344
REMARK 465 GLY A 1345
REMARK 465 LEU A 1346
REMARK 465 VAL A 1347
REMARK 465 PRO A 1348
REMARK 465 ARG A 1349
REMARK 465 GLY A 1350
REMARK 465 SER A 1351
REMARK 465 HIS A 1352
REMARK 465 MET A 1353
REMARK 465 ALA A 1354
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS
REMARK 500
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)
REMARK 500
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
REMARK 500
REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION
REMARK 500 GLU A1414 CD GLU A1414 OE1 -0.066
REMARK 500
REMARK 500 REMARK: NULL
REMARK 525
REMARK 525 SOLVENT
REMARK 525
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE
REMARK 525 NUMBER; I=INSERTION CODE):
REMARK 525
REMARK 525 M RES CSSEQI
REMARK 525 HOH A2151 DISTANCE = 5.82 ANGSTROMS
REMARK 620
REMARK 620 METAL COORDINATION
REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):
REMARK 620
REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL
REMARK 620 CA A2496 CA
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1 PHE A1381 O
REMARK 620 2 ASP A1384 OD1 80.5
REMARK 620 3 LYS A1386 O 174.4 94.5
REMARK 620 4 THR A1389 OG1 92.9 70.8 83.0
REMARK 620 5 THR A1389 O 92.1 140.4 90.2 70.8
REMARK 620 6 ALA A1487 O 82.9 137.9 102.6 148.7 78.3
REMARK 620 7 GLU A1488 OE2 98.5 72.4 82.2 138.9 147.0 72.2
REMARK 620 N 1 2 3 4 5 6
REMARK 620
REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL
REMARK 620 NA A2497 NA
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1 GLU A1408 OE1
REMARK 620 2 GLU A1414 OE2 104.6
REMARK 620 3 GLU A1414 OE1 82.4 46.6
REMARK 620 4 HIS A1471 NE2 114.8 107.6 81.0
REMARK 620 5 HOH A2065 O 92.8 146.9 166.3 89.5
REMARK 620 6 HOH A2065 O 105.1 106.6 152.9 117.2 40.8
REMARK 620 N 1 2 3 4 5
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 2VCC RELATED DB: PDB
REMARK 900 FAMILY 89 GLYCOSIDE HYDROLASE FROM CLOSTRIDIUM PERFRINGENS
REMARK 900 RELATED ID: 2VC9 RELATED DB: PDB
REMARK 900 FAMILY 89 GLYCOSIDE HYDROLASE FROM CLOSTRIDIUM PERFRINGENS IN
REMARK 900 COMPLEX WITH 2-ACETAMIDO-1,2-DIDEOXYNOJIRMYCIN
REMARK 900 RELATED ID: 2VCB RELATED DB: PDB
REMARK 900 FAMILY 89 GLYCOSIDE HYDROLASE FROM CLOSTRIDIUM PERFRINGENS IN
REMARK 900 COMPLEX WITH PUGNAC
REMARK 900 RELATED ID: 2VCA RELATED DB: PDB
REMARK 900 FAMILY 89 GLYCOSIDE HYDROLASE FROM CLOSTRIDIUM PERFRINGENS IN
REMARK 900 COMPLEX WITH BETA-N-ACETYL-D-GLUCOSAMINE
REMARK 900 RELATED ID: 4A42 RELATED DB: PDB
REMARK 900 CPGH89CBM32-6 PRODUCED BY CLOSTRIDIUM PERFRINGENS
REMARK 900 RELATED ID: 4A41 RELATED DB: PDB
REMARK 900 CPGH89CBM32-5, FROM CLOSTRIDIUM PERFRINGENS, IN COMPLEX WITH
REMARK 900 GALACTOSE
REMARK 900 RELATED ID: 4A3Z RELATED DB: PDB
REMARK 900 CPGH89CBM32-4 (SELENO-METHIONINE LABELED) PRODUCED BY CLOSTRIDIUM
REMARK 900 PERFRINGENS
REMARK 900 RELATED ID: 4A40 RELATED DB: PDB
REMARK 900 CPGH89CBM32-4, FROM CLOSTRIDIUM PERFRINGENS, IN COMPLEX WITH GLCNAC-
REMARK 900 ALPHA-1,4-GALACTOSE
REMARK 900 RELATED ID: 4A44 RELATED DB: PDB
REMARK 900 CPGH89CBM32-5, FROM CLOSTRIDIUM PERFRINGENS, IN COMPLEX WITH THE TN
REMARK 900 ANTIGEN
REMARK 900 RELATED ID: 4A43 RELATED DB: PDB
REMARK 900 CPGH89CBM32-5, FROM CLOSTRIDIUM PERFRINGENS, IN COMPLEX WITH GALNAC
DBREF 4A45 A 1356 1493 UNP Q0TST1 Q0TST1_CLOP1 1356 1493
SEQADV 4A45 MET A 1333 UNP Q0TST1 EXPRESSION TAG
SEQADV 4A45 GLY A 1334 UNP Q0TST1 EXPRESSION TAG
SEQADV 4A45 SER A 1335 UNP Q0TST1 EXPRESSION TAG
SEQADV 4A45 SER A 1336 UNP Q0TST1 EXPRESSION TAG
SEQADV 4A45 HIS A 1337 UNP Q0TST1 EXPRESSION TAG
SEQADV 4A45 HIS A 1338 UNP Q0TST1 EXPRESSION TAG
SEQADV 4A45 HIS A 1339 UNP Q0TST1 EXPRESSION TAG
SEQADV 4A45 HIS A 1340 UNP Q0TST1 EXPRESSION TAG
SEQADV 4A45 HIS A 1341 UNP Q0TST1 EXPRESSION TAG
SEQADV 4A45 HIS A 1342 UNP Q0TST1 EXPRESSION TAG
SEQADV 4A45 SER A 1343 UNP Q0TST1 EXPRESSION TAG
SEQADV 4A45 SER A 1344 UNP Q0TST1 EXPRESSION TAG
SEQADV 4A45 GLY A 1345 UNP Q0TST1 EXPRESSION TAG
SEQADV 4A45 LEU A 1346 UNP Q0TST1 EXPRESSION TAG
SEQADV 4A45 VAL A 1347 UNP Q0TST1 EXPRESSION TAG
SEQADV 4A45 PRO A 1348 UNP Q0TST1 EXPRESSION TAG
SEQADV 4A45 ARG A 1349 UNP Q0TST1 EXPRESSION TAG
SEQADV 4A45 GLY A 1350 UNP Q0TST1 EXPRESSION TAG
SEQADV 4A45 SER A 1351 UNP Q0TST1 EXPRESSION TAG
SEQADV 4A45 HIS A 1352 UNP Q0TST1 EXPRESSION TAG
SEQADV 4A45 MET A 1353 UNP Q0TST1 EXPRESSION TAG
SEQADV 4A45 ALA A 1354 UNP Q0TST1 EXPRESSION TAG
SEQADV 4A45 SER A 1355 UNP Q0TST1 EXPRESSION TAG
SEQRES 1 A 161 MET GLY SER SER HIS HIS HIS HIS HIS HIS SER SER GLY
SEQRES 2 A 161 LEU VAL PRO ARG GLY SER HIS MET ALA SER ALA LEU PRO
SEQRES 3 A 161 GLN GLY ASN MET LYS ALA THR ALA THR SER GLU HIS PRO
SEQRES 4 A 161 ASP VAL GLY ASN GLU GLY LEU ALA LYS PHE ALA ILE ASP
SEQRES 5 A 161 GLY LYS GLU ASN THR ILE TRP HIS THR LYS TYR ASN PRO
SEQRES 6 A 161 VAL GLU GLU LEU PRO GLN SER ILE THR LEU GLU LEU GLY
SEQRES 7 A 161 GLY SER TYR GLU ILE ASN LYS PHE THR TYR LEU PRO ARG
SEQRES 8 A 161 SER GLY ALA LYS ASN GLY ASN ILE THR LYS TYR GLU LEU
SEQRES 9 A 161 HIS VAL SER GLU ASP GLY ASN ASN PHE ARG LYS ILE SER
SEQRES 10 A 161 GLU GLY ASN TRP ASP ASP SER GLY SER LEU LYS THR LEU
SEQRES 11 A 161 LYS PHE ASN SER THR LYS ALA THR HIS VAL LYS LEU VAL
SEQRES 12 A 161 ALA LEU GLU GLY VAL GLY GLY PHE ALA SER ALA ALA GLU
SEQRES 13 A 161 LEU ASN VAL PHE ALA
HET GAL B 1 12
HET NGA B 2 14
HET CA A2496 1
HET NA A2497 1
HETNAM GAL BETA-D-GALACTOPYRANOSE
HETNAM NGA 2-ACETAMIDO-2-DEOXY-BETA-D-GALACTOPYRANOSE
HETNAM CA CALCIUM ION
HETNAM NA SODIUM ION
FORMUL 2 GAL C6 H12 O6
FORMUL 2 NGA C8 H15 N O6
FORMUL 3 CA CA 2+
FORMUL 4 NA NA 1+
FORMUL 5 HOH *151(H2 O)
HELIX 1 1 PRO A 1358 MET A 1362 5 5
HELIX 2 2 LEU A 1378 ASP A 1384 5 7
HELIX 3 3 GLY A 1481 PHE A 1483 5 3
SHEET 1 AA 2 LYS A1363 ALA A1366 0
SHEET 2 AA 2 GLN A1403 LEU A1421 -1 O THR A1406 N THR A1365
SHEET 1 AB 5 ARG A1446 ASN A1452 0
SHEET 2 AB 5 ILE A1431 SER A1439 -1 O TYR A1434 N GLY A1451
SHEET 3 AB 5 LYS A1460 GLY A1479 -1 N THR A1470 O SER A1439
SHEET 4 AB 5 GLN A1403 LEU A1421 -1 O GLN A1403 N ALA A1476
SHEET 5 AB 5 GLU A1488 PHE A1492 1 O GLU A1488 N LEU A1421
SHEET 1 AC 5 ARG A1446 ASN A1452 0
SHEET 2 AC 5 ILE A1431 SER A1439 -1 O TYR A1434 N GLY A1451
SHEET 3 AC 5 LYS A1460 GLY A1479 -1 N THR A1470 O SER A1439
SHEET 4 AC 5 GLN A1403 LEU A1421 -1 O GLN A1403 N ALA A1476
SHEET 5 AC 5 LYS A1363 ALA A1366 -1 O LYS A1363 N GLU A1408
SHEET 1 AD 2 GLU A1488 PHE A1492 0
SHEET 2 AD 2 GLN A1403 LEU A1421 1 N ASN A1416 O PHE A1492
SHEET 1 AE 2 TRP A1391 HIS A1392 0
SHEET 2 AE 2 SER A1485 ALA A1486 -1 O ALA A1486 N TRP A1391
LINK O3 GAL B 1 C1 NGA B 2 1555 1555 1.45
LINK O PHE A1381 CA CA A2496 1555 1555 2.37
LINK OD1 ASP A1384 CA CA A2496 1555 1555 2.45
LINK O LYS A1386 CA CA A2496 1555 1555 2.48
LINK OG1 THR A1389 CA CA A2496 1555 1555 2.49
LINK O THR A1389 CA CA A2496 1555 1555 2.53
LINK OE1 GLU A1408 NA NA A2497 1555 1555 2.20
LINK OE2 GLU A1414 NA NA A2497 4454 1555 1.93
LINK OE1 GLU A1414 NA NA A2497 4454 1555 2.88
LINK NE2 HIS A1471 NA NA A2497 1555 1555 2.10
LINK O ALA A1487 CA CA A2496 1555 1555 2.53
LINK OE2 GLU A1488 CA CA A2496 1555 1555 2.47
LINK O AHOH A2065 NA NA A2497 1555 1555 2.66
LINK O BHOH A2065 NA NA A2497 1555 1555 2.84
CISPEP 1 GLU A 1376 GLY A 1377 0 0.71
CISPEP 2 ASN A 1396 PRO A 1397 0 -15.14
CISPEP 3 LEU A 1401 PRO A 1402 0 3.31
CRYST1 33.803 58.631 70.658 90.00 90.00 90.00 P 21 21 21 4
ORIGX1 1.000000 0.000000 0.000000 0.00000
ORIGX2 0.000000 1.000000 0.000000 0.00000
ORIGX3 0.000000 0.000000 1.000000 0.00000
SCALE1 0.029583 0.000000 0.000000 0.00000
SCALE2 0.000000 0.017056 0.000000 0.00000
SCALE3 0.000000 0.000000 0.014153 0.00000
(ATOM LINES ARE NOT SHOWN.)
END
