eF-site ID 2ydj-AB PDB Code 2ydj Chain A, B click to enlarge Title Discovery of Checkpoint Kinase Inhibitor AZD7762 by Structure Based Design and Optimization of Thiophene Carboxamide Ureas Classification TRANSFERASE Compound SERINE/THREONINE-PROTEIN KINASE CHK1 Source (CHK1_HUMAN) Sequence A:  DWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMNIKKE IXINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDR IEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPEN LLLDERDNLKISDFGLATVFRYNNRERLLNKMXGTLPYVA PELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSC QEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARIT IPDIKKDRWYNKPL B:  WDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMNIKKEI XINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRI EPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENL LLDERDNLKISDFGLATVFRYNNRERLLNKMXGTLPYVAP ELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQ EYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITI PDIKKDRWYNKPL Description (1)  SERINE/THREONINE-PROTEIN KINASE CHK1 (E.C.2.7.11.1) Functional site 1) chain A residue 15 type sequence L description BINDING SITE FOR RESIDUE YDJ A 1270 source : AC1 2) chain A residue 20 type sequence Y description BINDING SITE FOR RESIDUE YDJ A 1270 source : AC1 3) chain A residue 36 type sequence A description BINDING SITE FOR RESIDUE YDJ A 1270 source : AC1 4) chain A residue 85 type sequence E description BINDING SITE FOR RESIDUE YDJ A 1270 source : AC1 5) chain A residue 86 type sequence Y description BINDING SITE FOR RESIDUE YDJ A 1270 source : AC1 6) chain A residue 87 type sequence C description BINDING SITE FOR RESIDUE YDJ A 1270 source : AC1 7) chain A residue 88 type sequence S description BINDING SITE FOR RESIDUE YDJ A 1270 source : AC1 8) chain A residue 91 type sequence E description BINDING SITE FOR RESIDUE YDJ A 1270 source : AC1 9) chain A residue 134 type sequence E description BINDING SITE FOR RESIDUE YDJ A 1270 source : AC1 10) chain A residue 135 type sequence N description BINDING SITE FOR RESIDUE YDJ A 1270 source : AC1 11) chain A residue 137 type sequence L description BINDING SITE FOR RESIDUE YDJ A 1270 source : AC1 12) chain A residue 148 type sequence D description BINDING SITE FOR RESIDUE YDJ A 1270 source : AC1 13) chain A residue 183 type sequence E description BINDING SITE FOR RESIDUE YDJ A 1270 source : AC1 14) chain B residue 15 type sequence L description BINDING SITE FOR RESIDUE YDJ B 1270 source : AC2 15) chain B residue 20 type sequence Y description BINDING SITE FOR RESIDUE YDJ B 1270 source : AC2 16) chain B residue 36 type sequence A description BINDING SITE FOR RESIDUE YDJ B 1270 source : AC2 17) chain B residue 85 type sequence E description BINDING SITE FOR RESIDUE YDJ B 1270 source : AC2 18) chain B residue 86 type sequence Y description BINDING SITE FOR RESIDUE YDJ B 1270 source : AC2 19) chain B residue 87 type sequence C description BINDING SITE FOR RESIDUE YDJ B 1270 source : AC2 20) chain B residue 88 type sequence S description BINDING SITE FOR RESIDUE YDJ B 1270 source : AC2 21) chain B residue 90 type sequence G description BINDING SITE FOR RESIDUE YDJ B 1270 source : AC2 22) chain B residue 91 type sequence E description BINDING SITE FOR RESIDUE YDJ B 1270 source : AC2 23) chain B residue 134 type sequence E description BINDING SITE FOR RESIDUE YDJ B 1270 source : AC2 24) chain B residue 135 type sequence N description BINDING SITE FOR RESIDUE YDJ B 1270 source : AC2 25) chain B residue 137 type sequence L description BINDING SITE FOR RESIDUE YDJ B 1270 source : AC2 26) chain B residue 148 type sequence D description BINDING SITE FOR RESIDUE YDJ B 1270 source : AC2 27) chain B residue 163 type sequence L description BINDING SITE FOR RESIDUE YDJ B 1270 source : AC2 28) chain B residue 183 type sequence E description BINDING SITE FOR RESIDUE YDJ B 1270 source : AC2 29) chain A residue 54 type sequence K description BINDING SITE FOR RESIDUE PO4 A 1271 source : AC3 30) chain A residue 129 type sequence R description BINDING SITE FOR RESIDUE PO4 A 1271 source : AC3 31) chain A residue 153 type sequence T description BINDING SITE FOR RESIDUE PO4 A 1271 source : AC3 32) chain A residue 162 type sequence R description BINDING SITE FOR RESIDUE PO4 A 1271 source : AC3 33) chain A residue 166 type sequence K description BINDING SITE FOR RESIDUE PO4 A 1271 source : AC3 34) chain B residue 54 type sequence K description BINDING SITE FOR RESIDUE PO4 B 1271 source : AC4 35) chain B residue 129 type sequence R description BINDING SITE FOR RESIDUE PO4 B 1271 source : AC4 36) chain B residue 153 type sequence T description BINDING SITE FOR RESIDUE PO4 B 1271 source : AC4 37) chain B residue 162 type sequence R description BINDING SITE FOR RESIDUE PO4 B 1271 source : AC4 38) chain B residue 166 type sequence K description BINDING SITE FOR RESIDUE PO4 B 1271 source : AC4 39) chain A residue 130 type ACT_SITE sequence D description Proton acceptor source Swiss-Prot : SWS_FT_FI1 40) chain B residue 130 type ACT_SITE sequence D description Proton acceptor source Swiss-Prot : SWS_FT_FI1 41) chain A residue 132 type CROSSLNK sequence K description Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in ubiquitin) => ECO:0000269|PubMed:32357935 source Swiss-Prot : SWS_FT_FI3 42) chain B residue 132 type CROSSLNK sequence K description Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in ubiquitin) => ECO:0000269|PubMed:32357935 source Swiss-Prot : SWS_FT_FI3 43) chain A residue 15-38 type prosite sequence LGEGAYGEVQLAVNRVTEEAVAVK description PROTEIN_KINASE_ATP Protein kinases ATP-binding region signature. LGEGAYGEVQlAvnrvteea..........VAVK source prosite : PS00107 44) chain A residue 126-138 type prosite sequence ITHRDIKPENLLL description PROTEIN_KINASE_ST Serine/Threonine protein kinases active-site signature. ItHrDIKpeNLLL source prosite : PS00108 45) chain A residue 15 type BINDING sequence L description BINDING => ECO:0000255|PROSITE-ProRule:PRU00159 source Swiss-Prot : SWS_FT_FI2 46) chain A residue 38 type BINDING sequence K description BINDING => ECO:0000255|PROSITE-ProRule:PRU00159 source Swiss-Prot : SWS_FT_FI2 47) chain B residue 15 type BINDING sequence L description BINDING => ECO:0000255|PROSITE-ProRule:PRU00159 source Swiss-Prot : SWS_FT_FI2 48) chain B residue 38 type BINDING sequence K description BINDING => ECO:0000255|PROSITE-ProRule:PRU00159 source Swiss-Prot : SWS_FT_FI2

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