eF-site ID 4c4f-A PDB Code 4c4f Chain A click to enlarge Title Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1 Classification TRANSFERASE Compound DUAL SPECIFICITY PROTEIN KINASE TTK Source Homo sapiens (Human) (TTK_HUMAN) Sequence A:  FQSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKY VNLEEADNQTLDSYRNEIAYLNKLQQHSDKIIRLYDYEIT DQYIYMVMECGNIDLNSWLKKKKSIDPWERKSYWKNMLEA VHTIHQHGIVHSDLKPANFLIVDGMLKLIDFGIANQQVGX VNYMPPEAIKDISPKSDVWSLGCILYYMTYGKTPFQQIIN QISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQR ISIPELLAHPYVQIQ Description Functional site 1) chain A residue 553 type sequence K description BINDING SITE FOR RESIDUE 7PE A 1796 source : AC1 2) chain A residue 555 type sequence V description BINDING SITE FOR RESIDUE 7PE A 1796 source : AC1 3) chain A residue 568 type sequence Y description BINDING SITE FOR RESIDUE 7PE A 1796 source : AC1 4) chain A residue 571 type sequence E description BINDING SITE FOR RESIDUE 7PE A 1796 source : AC1 5) chain A residue 600 type sequence M description BINDING SITE FOR RESIDUE 7PE A 1796 source : AC1 6) chain A residue 622 type sequence W description BINDING SITE FOR RESIDUE 7PE A 1797 source : AC2 7) chain A residue 625 type sequence K description BINDING SITE FOR RESIDUE 7PE A 1797 source : AC2 8) chain A residue 626 type sequence S description BINDING SITE FOR RESIDUE 7PE A 1797 source : AC2 9) chain A residue 629 type sequence K description BINDING SITE FOR RESIDUE 7PE A 1797 source : AC2 10) chain A residue 576 type sequence N description BINDING SITE FOR RESIDUE 7PE A 1798 source : AC3 11) chain A residue 580 type sequence Q description BINDING SITE FOR RESIDUE 7PE A 1798 source : AC3 12) chain A residue 588 type sequence L description BINDING SITE FOR RESIDUE 7PE A 1798 source : AC3 13) chain A residue 589 type sequence Y description BINDING SITE FOR RESIDUE 7PE A 1798 source : AC3 14) chain A residue 591 type sequence Y description BINDING SITE FOR RESIDUE 7PE A 1798 source : AC3 15) chain A residue 766 type sequence D description BINDING SITE FOR RESIDUE 7PE A 1798 source : AC3 16) chain A residue 531 type sequence I description BINDING SITE FOR RESIDUE 7CE A 1799 source : AC4 17) chain A residue 541 type sequence Q description BINDING SITE FOR RESIDUE 7CE A 1799 source : AC4 18) chain A residue 551 type sequence A description BINDING SITE FOR RESIDUE 7CE A 1799 source : AC4 19) chain A residue 553 type sequence K description BINDING SITE FOR RESIDUE 7CE A 1799 source : AC4 20) chain A residue 586 type sequence I description BINDING SITE FOR RESIDUE 7CE A 1799 source : AC4 21) chain A residue 602 type sequence M description BINDING SITE FOR RESIDUE 7CE A 1799 source : AC4 22) chain A residue 603 type sequence E description BINDING SITE FOR RESIDUE 7CE A 1799 source : AC4 23) chain A residue 604 type sequence C description BINDING SITE FOR RESIDUE 7CE A 1799 source : AC4 24) chain A residue 605 type sequence G description BINDING SITE FOR RESIDUE 7CE A 1799 source : AC4 25) chain A residue 608 type sequence D description BINDING SITE FOR RESIDUE 7CE A 1799 source : AC4 26) chain A residue 654 type sequence L description BINDING SITE FOR RESIDUE 7CE A 1799 source : AC4 27) chain A residue 663 type sequence I description BINDING SITE FOR RESIDUE 7CE A 1799 source : AC4 28) chain A residue 750 type sequence P description BINDING SITE FOR RESIDUE EDO A 1800 source : AC5 29) chain A residue 773 type sequence K description BINDING SITE FOR RESIDUE EDO A 1800 source : AC5 30) chain A residue 774 type sequence R description BINDING SITE FOR RESIDUE EDO A 1800 source : AC5 31) chain A residue 775 type sequence D description BINDING SITE FOR RESIDUE EDO A 1800 source : AC5 32) chain A residue 595 type sequence D description BINDING SITE FOR RESIDUE EDO A 1801 source : AC6 33) chain A residue 636 type sequence H description BINDING SITE FOR RESIDUE EDO A 1801 source : AC6 34) chain A residue 639 type sequence H description BINDING SITE FOR RESIDUE EDO A 1801 source : AC6 35) chain A residue 782 type sequence I description BINDING SITE FOR RESIDUE EDO A 1801 source : AC6 36) chain A residue 644 type sequence V description BINDING SITE FOR RESIDUE EDO A 1802 source : AC7 37) chain A residue 646 type sequence S description BINDING SITE FOR RESIDUE EDO A 1802 source : AC7 38) chain A residue 666 type sequence G description BINDING SITE FOR RESIDUE EDO A 1802 source : AC7 39) chain A residue 531-553 type prosite sequence IGSGGSSKVFQVLNEKKQIYAIK description PROTEIN_KINASE_ATP Protein kinases ATP-binding region signature. IGSGGSSKVFqVlnekkqi...........YAIK source prosite : PS00107 40) chain A residue 643-655 type prosite sequence IVHSDLKPANFLI description PROTEIN_KINASE_ST Serine/Threonine protein kinases active-site signature. IvHsDLKpaNFLI source prosite : PS00108 41) chain A residue 647 type ACT_SITE sequence D description Proton acceptor => ECO:0000255|PROSITE-ProRule:PRU00159, ECO:0000255|PROSITE-ProRule:PRU10027 source Swiss-Prot : SWS_FT_FI1 42) chain A residue 531 type BINDING sequence I description BINDING => ECO:0000255|PROSITE-ProRule:PRU00159 source Swiss-Prot : SWS_FT_FI2 43) chain A residue 553 type BINDING sequence K description BINDING => ECO:0000255|PROSITE-ProRule:PRU00159 source Swiss-Prot : SWS_FT_FI2

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