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Information on SUBCLASS 4.1.1
Subclass Accession number: 167
Subclass: 4.1.1
Type: HH alpha-alpha
DB: ArchDB-KI
 Number of loops: 6

Average sequence ID (%) : 51.7 +/- 20.4
Average RMSD (Å) : 0.28 +/- 0.12

Consensus geometry
d (Å): 9 delta (°): 90-135 theta (°): 135-180 rho (°): 135-180
Consensus Sequence: XXGphphX
(φψ)-conformation: aalabpaa
Pattern: [CY][TY][PT]xx[R][LY]xx[G][ES][IM][ST][AP]xx[AV][AL][AV][FV][MV]
Conservation:0.488-0.3660.061-0.580-0.3662.197-0.153-1.6480.0613.052-0.1530.2750.275-0.153-0.580-0.793-0.366-0.793-0.366-0.3660.275
Loops included in this Subclass
LoopPDBChainStartEndSequenceSec StructRamachandran
1kim_A_1711kim   A171191CYPAARYLMGSMTPQAVLAFVHHHHHHHHTTSS-HHHHHHHHaaaaaaaaavabxaaaaaaaa
1kim_A_961kim   A101121YTTQHRLDQGEISAGDAAVVMHHHHHHHHTTSS-HHHHHHHHaaaaaaaaavabxaaaaaaaa
1qhi_A_961qhi   A101121YTTQHRLDQGEISAGDAAVVMHHHHHHHHTTSS-HHHHHHHHaaaaaaaaavabxaaaaaaaa
1vtk_*_1711vtk   -171191CYPAARYLMGSMTPQAVLAFVHHHHHHHHTTSS-HHHHHHHHaaaaaaaaavabxaaaaaaaa
1vtk_*_961vtk   -101121YTTQHRLDQGEISAGDAAVVMHHHHHHHHTTSS-HHHHHHHHaaaaaaaaavabxaaaaaaaa
2ki5_A_962ki5   A101121YTTQHRLDQGEISAGDAAVVMHHHHHHHHTTSS-HHHHHHHHaaaaaaaaavabxaaaaaaaa
PDB ligands within a cut-off distance of 6 Å in this subclass
LoopPDBChainLigandsResidue
1kim_A_961kim   A     THMTHYMIDINE I - 97
1kim_A_961kim   A     THMTHYMIDINE I - 100
1kim_A_961kim   A     THMTHYMIDINE Y - 101
1kim_A_961kim   A     THMTHYMIDINE Q - 125
1kim_A_961kim   A     THMTHYMIDINE M - 128
1kim_A_961kim   A     THMTHYMIDINE G - 129
1kim_A_961kim   A     THMTHYMIDINE Y - 132
1kim_A_1711kim   A     THMTHYMIDINE Y - 172
1kim_A_1711kim   A     THMTHYMIDINE P - 173
1kim_A_1711kim   A     THMTHYMIDINE R - 176
1vtk_*_961vtk   *     TMPTHYMIDINE-5'-PHOSPHATE I - 97
1vtk_*_961vtk   *     TMPTHYMIDINE-5'-PHOSPHATE I - 100
1vtk_*_961vtk   *     TMPTHYMIDINE-5'-PHOSPHATE Y - 101
1vtk_*_961vtk   *     TMPTHYMIDINE-5'-PHOSPHATE Q - 125
1vtk_*_961vtk   *     TMPTHYMIDINE-5'-PHOSPHATE M - 128
1vtk_*_961vtk   *     TMPTHYMIDINE-5'-PHOSPHATE G - 129
1vtk_*_961vtk   *     TMPTHYMIDINE-5'-PHOSPHATE Y - 132
1vtk_*_1711vtk   *     TMPTHYMIDINE-5'-PHOSPHATE Y - 172
1vtk_*_1711vtk   *     TMPTHYMIDINE-5'-PHOSPHATE P - 173
1vtk_*_1711vtk   *     TMPTHYMIDINE-5'-PHOSPHATE R - 176
2ki5_A_962ki5   A     AC29-HYROXYETHOXYMETHYLGUANINE I - 97
2ki5_A_962ki5   A     AC29-HYROXYETHOXYMETHYLGUANINE I - 100
2ki5_A_962ki5   A     AC29-HYROXYETHOXYMETHYLGUANINE Y - 101
2ki5_A_962ki5   A     AC29-HYROXYETHOXYMETHYLGUANINE M - 121
2ki5_A_962ki5   A     AC29-HYROXYETHOXYMETHYLGUANINE Q - 125
2ki5_A_962ki5   A     AC29-HYROXYETHOXYMETHYLGUANINE M - 128
2ki5_A_962ki5   A     AC29-HYROXYETHOXYMETHYLGUANINE G - 129
2ki5_A_962ki5   A     AC29-HYROXYETHOXYMETHYLGUANINE Y - 132
Bibliographic annotations
LoopPDBChainAnnotationResidue
1kim_A_961kim   RefJ.N.CHAMPNESS,M.S.BENNETT,F.WIEN,R.VISSE,W.C.SUMMERS,P.HERDEWIJN,E.DECLERCQ,T.OSTROWSKI,R.L.JARVEST,M.R.SANDERSON. EXPLORATION OF THE ACTIVE SITE OF HERPES SIMPLEX VIRUS THYMIDINE KINASE BY X-RAY CRYSTALLOGRAPHY OF THE ENZYME IN COMPLEX WITH ITS SUBSTRATE, ANTIVIRAL DRUGS AND OTHER NUCLEOSIDE ANALOGUES  PROTEINS v.32;350,1998ANMP BINDING RESIDUEY - 101
1kim_A_961kim   RefJ.N.CHAMPNESS,M.S.BENNETT,F.WIEN,R.VISSE,W.C.SUMMERS,P.HERDEWIJN,E.DECLERCQ,T.OSTROWSKI,R.L.JARVEST,M.R.SANDERSON. EXPLORATION OF THE ACTIVE SITE OF HERPES SIMPLEX VIRUS THYMIDINE KINASE BY X-RAY CRYSTALLOGRAPHY OF THE ENZYME IN COMPLEX WITH ITS SUBSTRATE, ANTIVIRAL DRUGS AND OTHER NUCLEOSIDE ANALOGUES  PROTEINS v.32;350,1998AINHIBITOR BINDING RESIDUE Q - 125
1kim_A_961kim   RefJ.N.CHAMPNESS,M.S.BENNETT,F.WIEN,R.VISSE,W.C.SUMMERS,P.HERDEWIJN,E.DECLERCQ,T.OSTROWSKI,R.L.JARVEST,M.R.SANDERSON. EXPLORATION OF THE ACTIVE SITE OF HERPES SIMPLEX VIRUS THYMIDINE KINASE BY X-RAY CRYSTALLOGRAPHY OF THE ENZYME IN COMPLEX WITH ITS SUBSTRATE, ANTIVIRAL DRUGS AND OTHER NUCLEOSIDE ANALOGUES  PROTEINS v.32;350,1998AINHIBITOR BINDING RESIDUE M - 128
1kim_A_1711kim   RefJ.N.CHAMPNESS,M.S.BENNETT,F.WIEN,R.VISSE,W.C.SUMMERS,P.HERDEWIJN,E.DECLERCQ,T.OSTROWSKI,R.L.JARVEST,M.R.SANDERSON. EXPLORATION OF THE ACTIVE SITE OF HERPES SIMPLEX VIRUS THYMIDINE KINASE BY X-RAY CRYSTALLOGRAPHY OF THE ENZYME IN COMPLEX WITH ITS SUBSTRATE, ANTIVIRAL DRUGS AND OTHER NUCLEOSIDE ANALOGUES  PROTEINS v.32;350,1998ANMP BINDING RESIDUE Y - 172
1kim_A_1711kim   RefJ.N.CHAMPNESS,M.S.BENNETT,F.WIEN,R.VISSE,W.C.SUMMERS,P.HERDEWIJN,E.DECLERCQ,T.OSTROWSKI,R.L.JARVEST,M.R.SANDERSON. EXPLORATION OF THE ACTIVE SITE OF HERPES SIMPLEX VIRUS THYMIDINE KINASE BY X-RAY CRYSTALLOGRAPHY OF THE ENZYME IN COMPLEX WITH ITS SUBSTRATE, ANTIVIRAL DRUGS AND OTHER NUCLEOSIDE ANALOGUES  PROTEINS v.32;350,1998ANMP BINDING RESIDUE P - 173
1kim_A_1711kim   RefJ.N.CHAMPNESS,M.S.BENNETT,F.WIEN,R.VISSE,W.C.SUMMERS,P.HERDEWIJN,E.DECLERCQ,T.OSTROWSKI,R.L.JARVEST,M.R.SANDERSON. EXPLORATION OF THE ACTIVE SITE OF HERPES SIMPLEX VIRUS THYMIDINE KINASE BY X-RAY CRYSTALLOGRAPHY OF THE ENZYME IN COMPLEX WITH ITS SUBSTRATE, ANTIVIRAL DRUGS AND OTHER NUCLEOSIDE ANALOGUES  PROTEINS v.32;350,1998ANMB BINDING RESIDUE R - 176
1qhi_A_961qhi   RefM.S.BENNETT,F.WIEN,J.N.CHAMPNESS,T.BATUWANGALA,T.RUTHERFORD,W.C.SUMMERS,H.SUN,G.WRIGHT,M.R.SANDERSON. STRUCTURE TO 1.9A RESOLUTION OF A COMPLEX WITH HERPES SIMPLEX VIRUS TYPE-I THYMIDINE KINASE OF A NOVEL NON-SUBSTRATE INHIBITOR: X-RAY CRYSTALLOGRAPHIC COMPARISON WITH BINDING OF ACICLOVIR  FEBS LETT. v.443;121,1999ANMP BINDING RESIDUEY - 101
1qhi_A_961qhi   RefM.S.BENNETT,F.WIEN,J.N.CHAMPNESS,T.BATUWANGALA,T.RUTHERFORD,W.C.SUMMERS,H.SUN,G.WRIGHT,M.R.SANDERSON. STRUCTURE TO 1.9A RESOLUTION OF A COMPLEX WITH HERPES SIMPLEX VIRUS TYPE-I THYMIDINE KINASE OF A NOVEL NON-SUBSTRATE INHIBITOR: X-RAY CRYSTALLOGRAPHIC COMPARISON WITH BINDING OF ACICLOVIR  FEBS LETT. v.443;121,1999AINHIBITOR BINDING RESIDUE Q - 125
1qhi_A_961qhi   RefM.S.BENNETT,F.WIEN,J.N.CHAMPNESS,T.BATUWANGALA,T.RUTHERFORD,W.C.SUMMERS,H.SUN,G.WRIGHT,M.R.SANDERSON. STRUCTURE TO 1.9A RESOLUTION OF A COMPLEX WITH HERPES SIMPLEX VIRUS TYPE-I THYMIDINE KINASE OF A NOVEL NON-SUBSTRATE INHIBITOR: X-RAY CRYSTALLOGRAPHIC COMPARISON WITH BINDING OF ACICLOVIR  FEBS LETT. v.443;121,1999AINHIBITOR BINDING RESIDUE M - 128
2ki5_A_962ki5   RefM.S.BENNETT,F.WIEN,J.N.CHAMPNESS,T.BATUWANGALA,T.RUTHERFORD,W.C.SUMMERS,H.SUN,G.WRIGHT,M.R.SANDERSON. STRUCTURE TO 1.9A RESOLUTION OF A COMPLEX WITH HERPES SIMPLEX VIRUS TYPE-I THYMIDINE KINASE OF A NOVEL NON-SUBSTRATE INHIBITOR: X-RAY CRYSTALLOGRAPHIC COMPARISON WITH BINDING OF ACICLOVIR  FEBS LETT. v.443;121,1999ANMP BINDING RESIDUEY - 101
2ki5_A_962ki5   RefM.S.BENNETT,F.WIEN,J.N.CHAMPNESS,T.BATUWANGALA,T.RUTHERFORD,W.C.SUMMERS,H.SUN,G.WRIGHT,M.R.SANDERSON. STRUCTURE TO 1.9A RESOLUTION OF A COMPLEX WITH HERPES SIMPLEX VIRUS TYPE-I THYMIDINE KINASE OF A NOVEL NON-SUBSTRATE INHIBITOR: X-RAY CRYSTALLOGRAPHIC COMPARISON WITH BINDING OF ACICLOVIR  FEBS LETT. v.443;121,1999AINHIBITOR BINDING RESIDUE Q - 125
2ki5_A_962ki5   RefM.S.BENNETT,F.WIEN,J.N.CHAMPNESS,T.BATUWANGALA,T.RUTHERFORD,W.C.SUMMERS,H.SUN,G.WRIGHT,M.R.SANDERSON. STRUCTURE TO 1.9A RESOLUTION OF A COMPLEX WITH HERPES SIMPLEX VIRUS TYPE-I THYMIDINE KINASE OF A NOVEL NON-SUBSTRATE INHIBITOR: X-RAY CRYSTALLOGRAPHIC COMPARISON WITH BINDING OF ACICLOVIR  FEBS LETT. v.443;121,1999AINHIBITOR BINDING RESIDUE M - 128

Clusters included in this Subclass
CLUSTER: HH.4.7