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Information on SUBCLASS 2.1.1
Subclass Accession number: 98
Subclass: 2.1.1
Type: HE alpha-beta
DB: ArchDB-KI
Number of loops: 23

Average sequence ID (%) : 15.3 +/- 2.8
Average RMSD (Å) : 0.65 +/- 0.37

Consensus geometry
d (Å): 7 delta (°): 90-135 theta (°): 135-180 rho (°): 45-90
Consensus Sequence: XXXhXX
(φψ)-conformation: aalpbb
Pattern: {AGLPV}{EKQRST}{AEKL}xx{AILVWY}{EHKNQRSTY}x
Conservation:-0.1550.4370.320-0.3382.138-0.736-0.651-1.016
Loops included in this Subclass
LoopPDBChainStartEndSequenceSec StructRamachandran
1ak2_*_291ak2   -3744AKNFCVCHHHHHT-EEaaaalbxx
1aky_*_171aky   -2532QERFHAAHHHHH--EEaaaalxxx
1c3q_A_291c3q   A3643LLALGASPHHHHT-EEaaaagxb-
1cke_A_181cke   A2633AEALQWHLHHHHT-EEaaaalbxb
1dek_A_1791dek   A185192ARAMGATVHHHTT-EEaaaavxxb
1dvr_A_171dvr   A2532QERFHAAHHHHH--EEaaaavxxx
1gky_*_821gky   -8895VSKSGKTCHHHHTSEEaaaavbxx
1koa_*_62491koa   -62496256PQEYSIRDHHHHTEEEaaaalxbx
1kob_A_3591kob   A359366PQEYQIYDHHHHTEEEaaaalbbx
1nks_A_1471nks   A165172AVLAGSTVHHHHT-EEaaaavbxb
1php_*_2431php   -253260AKEKGVRFHHHHT-EEaaaavxxb
1qf9_A_191qf9   A2734VRDFGWVHHHHH--EEaaaavxxx
1qpg_*_2571qpg   -270277AKAKGVEVHHHHT-EEaaaavxxx
1qpg_*_3471qpg   -359366SSAAGNTVHHHHT-EEaaaagxxb
1shk_A_151shk   A2330ARALGYEFHHHHT-EEaaaavxxb
1uke_*_191uke   -2734VRDFGWVHHHHH--EEaaaavxxx
1zak_A_181zak   A2633KTKYQLAHHHHH--EEaaaavxxx
2cmk_A_182cmk   A2633AEALQWHLHHHHT-EEaaaavbxb
2crk_*_3082crk   -312319LTRLRLQKHHHHTEEEaaaavbbb
3adk_*_213adk   -2936VQKYGYTHHHHT--EEaaaavxxx
3bif_A_1343bif   A144151GEQNGYKTHHHTT-EEaaaavbbb
3tmk_A_773tmk   A8390DLLEGKNIHHHTT-EEaaaavxbb
4tmk_*_864tmk   -8996ALANGTWVHHHTT-EEaaaavxxb
PDB ligands within a cut-off distance of 6 Å in this subclass
LoopPDBChainLigandsResidue
1aky_*_171aky   *     AP5BIS(ADENOSINE)-5'-PENTAPHOSPHATE K - 17
1aky_*_171aky   *     IMDIMIDAZOLE K - 17
1aky_*_171aky   *     AP5BIS(ADENOSINE)-5'-PENTAPHOSPHATE G - 18
1aky_*_171aky   *     IMDIMIDAZOLE G - 18
1aky_*_171aky   *     AP5BIS(ADENOSINE)-5'-PENTAPHOSPHATE T - 19
1aky_*_171aky   *     IMDIMIDAZOLE T - 19
1aky_*_171aky   *     AP5BIS(ADENOSINE)-5'-PENTAPHOSPHATE Q - 20
1aky_*_171aky   *     IMDIMIDAZOLE A - 21
1aky_*_171aky   *     IMDIMIDAZOLE H - 32
1aky_*_171aky   *     IMDIMIDAZOLE A - 34
1c3q_A_291c3q   A     TZE2-(4-METHYL-THIAZOL-5-YL)-ETHANOL A - 33
1c3q_A_291c3q   A     TZE2-(4-METHYL-THIAZOL-5-YL)-ETHANOL P - 43
1c3q_A_291c3q   A     TZE2-(4-METHYL-THIAZOL-5-YL)-ETHANOL V - 44
1c3q_A_291c3q   A     TZE2-(4-METHYL-THIAZOL-5-YL)-ETHANOL M - 45
1dek_A_1791dek   A     DGP2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE H - 180
1dek_A_1791dek   A     DGP2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE E - 181
1dvr_A_171dvr   A     ATFPHOSPHODIFLUOROMETHYLPHOSPHONIC ACID-ADENYLATE ESTER K - 17
1dvr_A_171dvr   A     ATFPHOSPHODIFLUOROMETHYLPHOSPHONIC ACID-ADENYLATE ESTER G - 18
1dvr_A_171dvr   A     ATFPHOSPHODIFLUOROMETHYLPHOSPHONIC ACID-ADENYLATE ESTER T - 19
1dvr_A_171dvr   A     ATFPHOSPHODIFLUOROMETHYLPHOSPHONIC ACID-ADENYLATE ESTER Q - 20
1gky_*_821gky   *     5GPGUANOSINE-5'-MONOPHOSPHATE D - 98
1qf9_A_191qf9   A     ALFTETRAFLUOROALUMINATE ION K - 19
1qf9_A_191qf9   A     MGMAGNESIUM ION K - 19
1qf9_A_191qf9   A     ADPADENOSINE-5'-DIPHOSPHATE K - 19
1qf9_A_191qf9   A     C5PCYTIDINE-5'-MONOPHOSPHATE K - 19
1qf9_A_191qf9   A     ALFTETRAFLUOROALUMINATE ION G - 20
1qf9_A_191qf9   A     MGMAGNESIUM ION G - 20
1qf9_A_191qf9   A     ADPADENOSINE-5'-DIPHOSPHATE G - 20
1qf9_A_191qf9   A     ADPADENOSINE-5'-DIPHOSPHATE T - 21
1qf9_A_191qf9   A     ADPADENOSINE-5'-DIPHOSPHATE Q - 22
1qf9_A_191qf9   A     ALFTETRAFLUOROALUMINATE ION S - 36
1qf9_A_191qf9   A     MGMAGNESIUM ION S - 36
1qf9_A_191qf9   A     C5PCYTIDINE-5'-MONOPHOSPHATE S - 36
1uke_*_191uke   *     UP5P1-(ADENOSINE-5'-P5-(URIDINE-5')PENTAPHOSPHATE K - 19
1uke_*_191uke   *     MGMAGNESIUM ION K - 19
1uke_*_191uke   *     UP5P1-(ADENOSINE-5'-P5-(URIDINE-5')PENTAPHOSPHATE G - 20
1uke_*_191uke   *     MGMAGNESIUM ION G - 20
1uke_*_191uke   *     UP5P1-(ADENOSINE-5'-P5-(URIDINE-5')PENTAPHOSPHATE T - 21
1uke_*_191uke   *     MGMAGNESIUM ION T - 21
1uke_*_191uke   *     UP5P1-(ADENOSINE-5'-P5-(URIDINE-5')PENTAPHOSPHATE Q - 22
1uke_*_191uke   *     MGMAGNESIUM ION H - 34
1uke_*_191uke   *     UP5P1-(ADENOSINE-5'-P5-(URIDINE-5')PENTAPHOSPHATE S - 36
1uke_*_191uke   *     MGMAGNESIUM ION S - 36
1zak_A_181zak   A     AP5BIS(ADENOSINE)-5'-PENTAPHOSPHATE K - 18
1zak_A_181zak   A     AP5BIS(ADENOSINE)-5'-PENTAPHOSPHATE G - 19
1zak_A_181zak   A     AP5BIS(ADENOSINE)-5'-PENTAPHOSPHATE T - 20
1zak_A_181zak   A     AP5BIS(ADENOSINE)-5'-PENTAPHOSPHATE Q - 21
3tmk_A_773tmk   A     T5AP1-(5'-ADENOSYL)P5-(5'-THYMIDYL)PENTAPHOSPHATE D - 93
PDB Site Annotated loops in this subclass
LoopPDBChainSiteResidue
1shk_A_151shk   A POPA WALKER TYPE A MOTIF FORMS THE P-LOOP WHICH IS THE BINDING SITE FOR THE PHOSPHATES OF ATP.K - 15
1shk_A_151shk   A POPA WALKER TYPE A MOTIF FORMS THE P-LOOP WHICH IS THE BINDING SITE FOR THE PHOSPHATES OF ATP.T - 16
Bibliographic annotations
LoopPDBChainAnnotationResidue
1c3q_A_291c3q   RefN.CAMPOBASSO,I.I.MATHEWS,T.P.BEGLEY,S.E.EALICK. CRYSTAL STRUCTURE OF 4-METHYL-5-BETA-HYDROXYETHYLTHIAZOLE KINASE FROM BACILLUS SUBTILIS AT 1.5 A RESOLUTION  BIOCHEMISTRY v.39;7868,2000ATHIAZOLE BINDING RESIDUEA - 33
1c3q_A_291c3q   RefN.CAMPOBASSO,I.I.MATHEWS,T.P.BEGLEY,S.E.EALICK. CRYSTAL STRUCTURE OF 4-METHYL-5-BETA-HYDROXYETHYLTHIAZOLE KINASE FROM BACILLUS SUBTILIS AT 1.5 A RESOLUTION  BIOCHEMISTRY v.39;7868,2000ATHIAZOLE BINDING RESIDUEA - 33
1c3q_A_291c3q   RefN.CAMPOBASSO,I.I.MATHEWS,T.P.BEGLEY,S.E.EALICK. CRYSTAL STRUCTURE OF 4-METHYL-5-BETA-HYDROXYETHYLTHIAZOLE KINASE FROM BACILLUS SUBTILIS AT 1.5 A RESOLUTION  BIOCHEMISTRY v.39;7868,2000ATHIAZOLE BINDING RESIDUEL - 37
1c3q_A_291c3q   RefN.CAMPOBASSO,I.I.MATHEWS,T.P.BEGLEY,S.E.EALICK. CRYSTAL STRUCTURE OF 4-METHYL-5-BETA-HYDROXYETHYLTHIAZOLE KINASE FROM BACILLUS SUBTILIS AT 1.5 A RESOLUTION  BIOCHEMISTRY v.39;7868,2000ATHIAZOLE BINDING RESIDUEP - 43
1c3q_A_291c3q   RefN.CAMPOBASSO,I.I.MATHEWS,T.P.BEGLEY,S.E.EALICK. CRYSTAL STRUCTURE OF 4-METHYL-5-BETA-HYDROXYETHYLTHIAZOLE KINASE FROM BACILLUS SUBTILIS AT 1.5 A RESOLUTION  BIOCHEMISTRY v.39;7868,2000ATHIAZOLE BINDING RESIDUEM - 45
1dek_A_1791dek   RefA.TEPLYAKOV,P.SEBASTIAO,G.OBMOLOVA,A.PERRAKIS,G.S.BRUSH,M.J.BESSMAN,K.S.WILSON. CRYSTAL STRUCTURE OF BACTERIOPHAGE T4 DEOXYNUCLEOTIDE KINASE WITH ITS SUBSTRATES DGMP AND ATP  EMBO J. v.15;3487,1996ANMP BINDING RESIDUEE - 181
1shk_A_151shk   RefT.KRELL,J.E.COYLE,M.J.HORSBURGH,J.R.COGGINS,A.J.LAPTHORN. CRYSTALLIZATION AND PRELIMINARY X-RAY CRYSTALLOGRAPHIC ANALYSIS OF SHIKIMATE KINASE FROM ERWINIA CHRYSANTHEMI  ACTA CRYSTALLOGR.,SECT.D v.53;612,1997AMg ION BINDING RESIDUET - 16
1shk_A_151shk   RefT.KRELL,J.E.COYLE,M.J.HORSBURGH,J.R.COGGINS,A.J.LAPTHORN. CRYSTALLIZATION AND PRELIMINARY X-RAY CRYSTALLOGRAPHIC ANALYSIS OF SHIKIMATE KINASE FROM ERWINIA CHRYSANTHEMI  ACTA CRYSTALLOGR.,SECT.D v.53;612,1997AMg ION BINDING RESIDUED - 32
3bif_A_1343bif   RefM.H.YUEN,X.WANG,H.MIZUGUCHI,K.UYEDA,C.A.HASEMANN. A SWITCH IN THE KINASE DOMAIN OF RAT TESTIS 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE- 2,6-BISPHOSPHATASE  BIOCHEMISTRY v.38;12333,1999AF6P BINDING RESIDUER - 136
3tmk_A_773tmk   RefA.LAVIE,M.KONRAD,R.BRUNDIERS,R.S.GOODY,I.SCHLICHTING,J.REINSTEIN. CRYSTAL STRUCTURE OF YEAST THYMIDYLATE KINASE COMPLEXED WITH THE BISUBSTRATE INHIBITOR P1-(5'-ADENOSYL) P5-(5'-THYMIDYL) PENTAPHOSPHATE (TP5A) AT 2.0 A RESOLUTION: IMPLICATIONS FOR CATALYSIS AND AZT ACTIVATION  BIOCHEMISTRY v.37;3677,1998AMg ION BINDING RESIDUED - 93
3tmk_A_773tmk   RefA.LAVIE,M.KONRAD,R.BRUNDIERS,R.S.GOODY,I.SCHLICHTING,J.REINSTEIN. CRYSTAL STRUCTURE OF YEAST THYMIDYLATE KINASE COMPLEXED WITH THE BISUBSTRATE INHIBITOR P1-(5'-ADENOSYL) P5-(5'-THYMIDYL) PENTAPHOSPHATE (TP5A) AT 2.0 A RESOLUTION: IMPLICATIONS FOR CATALYSIS AND AZT ACTIVATION  BIOCHEMISTRY v.37;3677,1998AMg ION BINDING RESIDUED - 93

Clusters included in this Subclass
CLUSTER: HE.0.0
CLUSTER: HE.1.0
CLUSTER: HE.2.19
CLUSTER: HE.2.3