3IE3.A | GSTP1

General Structure Information 3ie3 GSTP1 structural basis for the binding of the anti-cancer compound 6-(7- nitro-2,1,3-benzoxadiazol-4-ylthio)hexanol (nbdhex) to human glutathione s-transferases 1.8Å AUTH L.FEDERICI,C.LO STERZO,S.PEZZOLA,A.DI MATTEO,F.SCALONI,AUTH 2 G.FEDERICI,A.M.CACCURITITL STRUCTURAL BASIS FOR THE BINDING OF THE ANTICANCER COMPOUNDTITL 2 6-(7-NITRO-2,1,3-BENZOXADIAZOL-4-YLTHIO)HEXANOL TO HUMANTITL 3 GLUTATHIONE S-TRANSFERASESREF CANCER RES. V. 69 8025 2009REFN ISSN 0008-5472PMID 19808963DOI 10.1158/0008-5472.CAN-09-1314 Variant […]

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3RCD.A | ERBB2

General Structure Information 3rcd ERBB2 her2 kinase domain complexed with tak-285 3.21Å AUTH T.ISHIKAWA,M.SETO,H.BANNO,Y.KAWAKITA,M.OORUI,T.TANIGUCHI,AUTH 2 Y.OHTA,T.TAMURA,A.NAKAYAMA,H.MIKI,H.KAMIGUCHI,T.TANAKA,AUTH 3 N.HABUKA,S.SOGABE,J.YANO,K.AERTGEERTS,K.KAMIYAMATITL DESIGN AND SYNTHESIS OF NOVEL HUMAN EPIDERMAL GROWTH FACTORTITL 2 RECEPTOR 2 (HER2)/EPIDERMAL GROWTH FACTOR RECEPTOR (EGFR)TITL 3 DUAL INHIBITORS BEARING A PYRROLO[3,2-D]PYRIMIDINE SCAFFOLD.REF J.MED.CHEM. V. 54 8030 2011REFN ISSN 0022-2623PMID 22003817DOI 10.1021/JM2008634 Variant Set Distributions Ripley’s […]

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4O0X.A | PAK4

General Structure Information 4o0x PAK4 back pocket flexibility provides group-ii pak selectivity for type 1 kinase inhibitors 2.48Å AUTH S.T.STABEN,J.A.FENG,K.LYLE,M.BELVIN,J.BOGGS,J.D.BURCH,AUTH 2 C.C.CHUA,H.CUI,A.G.DIPASQUALE,L.S.FRIEDMAN,C.HEISE,AUTH 3 H.KOEPPEN,A.KOTEY,R.MINTZER,A.OH,D.A.ROBERTS,L.ROUGE,AUTH 4 J.RUDOLPH,C.TAM,W.WANG,Y.XIAO,A.YOUNG,Y.ZHANG,K.P.HOEFLICHTITL BACK POCKET FLEXIBILITY PROVIDES GROUP II P21-ACTIVATEDTITL 2 KINASE (PAK) SELECTIVITY FOR TYPE I 1/2 KINASE INHIBITORS.REF J.MED.CHEM. V. 57 1033 2014REFN ISSN 0022-2623PMID 24432870DOI 10.1021/JM401768T Variant Set Distributions […]

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3Q32.B | JAK2

General Structure Information 3q32 JAK2 structure of janus kinase 2 with a pyrrolotriazine inhibitor 2.5Å AUTH L.S.HARIKRISHNAN,M.G.KAMAU,H.WAN,J.A.INGHRIM,K.ZIMMERMANN,AUTH 2 X.SANG,H.A.MASTALERZ,W.L.JOHNSON,G.ZHANG,L.J.LOMBARDO,AUTH 3 M.A.POSS,G.L.TRAINOR,J.S.TOKARSKI,M.V.LORENZI,D.YOU,AUTH 4 M.M.GOTTARDIS,K.F.BALDWIN,J.LIPPY,D.S.NIRSCHL,R.QIU,AUTH 5 A.V.MILLER,J.KHAN,J.S.SACK,A.V.PURANDARETITL PYRROLO[1,2-F]TRIAZINES AS JAK2 INHIBITORS: ACHIEVINGTITL 2 POTENCY AND SELECTIVITY FOR JAK2 OVER JAK3.REF BIOORG.MED.CHEM.LETT. V. 21 1425 2011REFN ISSN 0960-894XPMID 21282055DOI 10.1016/J.BMCL.2011.01.022 Variant Set Distributions Ripley’s K Analysis Plots Variant […]

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4KRS.A | TNKS

General Structure Information 4krs TNKS tankyrase-1 complexed with small molecule inhibitor 2.29Å AUTH M.D.SHULTZ,D.MAJUMDAR,D.N.CHIN,P.D.FORTIN,Y.FENG,T.GOULD,AUTH 2 C.A.KIRBY,T.STAMS,N.J.WATERS,W.SHAOTITL STRUCTURE-EFFICIENCY RELATIONSHIP OFTITL 2 [1,2,4]TRIAZOL-3-YLAMINES AS NOVEL NICOTINAMIDE ISOSTERESTITL 3 THAT INHIBIT TANKYRASES.REF J.MED.CHEM. V. 56 7049 2013REFN ISSN 0022-2623PMID 23879431DOI 10.1021/JM400826J Variant Set Distributions Mapped Variants

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4L6Q.A | ROCK2

General Structure Information 4l6q ROCK2 rock2 in complex with benzoxaborole 2.79Å AUTH T.AKAMA,C.DONG,C.VIRTUCIO,D.SULLIVAN,Y.ZHOU,Y.K.ZHANG,AUTH 2 F.ROCK,Y.FREUND,L.LIU,W.BU,A.WU,X.Q.FAN,K.JARNAGINTITL LINKING PHENOTYPE TO KINASE: IDENTIFICATION OF A NOVELTITL 2 BENZOXABOROLE HINGE-BINDING MOTIF FOR KINASE INHIBITION ANDTITL 3 DEVELOPMENT OF HIGH-POTENCY RHO KINASE INHIBITORS.REF J.PHARMACOL.EXP.THER. V. 347 615 2013REFN ISSN 0022-3565PMID 24049062DOI 10.1124/JPET.113.207662 Variant Set Distributions Ripley’s K Analysis Plots Variant […]

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4DHF.A | AURKA

General Structure Information 4dhf AURKA structure of aurora a mutant bound to biogenidec cpd 15 2.8Å AUTH J.Y.LE BRAZIDEC,A.PASIS,B.TAM,C.BOYKIN,D.WANG,D.J.MARCOTTE,AUTH 2 G.CLAASSEN,J.H.CHONG,J.CHAO,J.FAN,K.NGUYEN,L.SILVIAN,L.LING,AUTH 3 L.ZHANG,M.CHOI,M.TENG,N.PATHAN,S.ZHAO,T.LI,A.TAVERASTITL STRUCTURE-BASED DESIGN OFTITL 2 2,6,7-TRISUBSTITUTED-7H-PYRROLO[2,3-D]PYRIMIDINES AS AURORATITL 3 KINASES INHIBITORS.REF BIOORG.MED.CHEM.LETT. V. 22 4033 2012REFN ISSN 0960-894XPMID 22607669DOI 10.1016/J.BMCL.2012.04.085 Variant Set Distributions Ripley’s K Analysis Plots Variant Set Comparisons Pathogenic Proximity Analysis […]

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4L3P.A | TAB1

General Structure Information 4l3p TAB1 crystal structure of 2-(1-benzothiophen-7-yl)-4-[1-(piperidin-4-yl)- 1h-pyrazol-4-yl]furo[2,3-c]pyridin-7-amine bound to tak1-tab1 2.68Å AUTH K.R.HORNBERGER,D.M.BERGER,A.P.CREW,H.DONG,A.KLEINBERG,AUTH 2 A.H.LI,M.R.MEDEIROS,M.J.MULVIHILL,K.SIU,J.TARRANT,J.WANG,AUTH 3 F.WENG,V.L.WILDE,M.ALBERTELLA,M.BITTNER,A.COOKE,M.J.GRAY,AUTH 4 P.MARESCA,E.MAY,P.MEYN,W.PEICK,D.ROMASHKO,M.TANOWITZ,B.TOKARTITL DISCOVERY AND OPTIMIZATION OF 7-AMINOFURO[2,3-C]PYRIDINETITL 2 INHIBITORS OF TAK1.REF BIOORG.MED.CHEM.LETT. V. 23 4517 2013REFN ISSN 0960-894XPMID 23850198DOI 10.1016/J.BMCL.2013.06.053 Variant Set Distributions Mapped Variants

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4EYJ.A | MAPK13

General Structure Information 4eyj MAPK13 mapk13 complex with inhibitor 2.1Å AUTH Y.G.ALEVY,A.C.PATEL,A.G.ROMERO,D.A.PATEL,J.TUCKER,AUTH 2 W.T.ROSWIT,C.A.MILLER,R.F.HEIER,D.E.BYERS,T.J.BRETT,AUTH 3 M.J.HOLTZMANTITL IL-13-INDUCED AIRWAY MUCUS PRODUCTION IS ATTENUATED BYTITL 2 MAPK13 INHIBITION.REF J.CLIN.INVEST. V. 122 4555 2012REFN ISSN 0021-9738PMID 23187130DOI 10.1172/JCI64896 Variant Set Distributions Ripley’s K Analysis Plots Variant Set Comparisons Pathogenic Proximity Analysis Mapped Variants

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4HN2.A | PPIP5K2

General Structure Information 4hn2 PPIP5K2 crystal structure of the catalytic domain of human diphosphoinositol pentakisphosphate kinase 2 (ppip5k2) in complex with amppnp and a substrate analog 5pa-ip5 1.9Å AUTH A.M.RILEY,H.WANG,J.D.WEAVER,S.B.SHEARS,B.V.POTTERTITL FIRST SYNTHETIC ANALOGUES OF DIPHOSPHOINOSITOLTITL 2 POLYPHOSPHATES: INTERACTION WITH PP-INSP(5) KINASE.REF CHEM.COMMUN.(CAMB.) V. 48 11292 2012REFN ISSN 1359-7345PMID 23032903DOI 10.1039/C2CC36044F Variant Set Distributions Ripley’s K […]

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