eF-site ID 6nji-AB PDB Code 6nji Chain A, B click to enlarge Title Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with T-49 Classification HYDROLASE/HYDROLASE INHIBITOR Compound cAMP-specific 3',5'-cyclic phosphodiesterase 4D Source (PDE4D_HUMAN) Sequence A:  EQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIF QERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAA DVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPG VSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENC DIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTM VETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPL QLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVE KSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWY QSTIPQNQVSEFISNTFLD B:  QEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQ ERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAAD VVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGV SNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCD IFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMV ETKKVTVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYR QWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQV GFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQSTI PQNQVSEFISNTFLD Description (1)  cAMP-specific 3',5'-cyclic phosphodiesterase 4D (E.C.3.1.4.53) Functional site 1) chain A residue 330 type ligand sequence H description binding site for residue ZN A 700 source : AC1 2) chain A residue 366 type ligand sequence H description binding site for residue ZN A 700 source : AC1 3) chain A residue 367 type ligand sequence D description binding site for residue ZN A 700 source : AC1 4) chain A residue 484 type ligand sequence D description binding site for residue ZN A 700 source : AC1 5) chain A residue 367 type ligand sequence D description binding site for residue MG A 701 source : AC2 6) chain A residue 487 type ligand sequence N description binding site for residue KR4 A 702 source : AC3 7) chain A residue 499 type ligand sequence T description binding site for residue KR4 A 702 source : AC3 8) chain A residue 535 type ligand sequence Q description binding site for residue KR4 A 702 source : AC3 9) chain A residue 538 type ligand sequence F description binding site for residue KR4 A 702 source : AC3 10) chain A residue 599 type ligand sequence F description binding site for residue KR4 A 702 source : AC3 11) chain B residue 330 type ligand sequence H description binding site for residue ZN B 700 source : AC4 12) chain B residue 366 type ligand sequence H description binding site for residue ZN B 700 source : AC4 13) chain B residue 367 type ligand sequence D description binding site for residue ZN B 700 source : AC4 14) chain B residue 484 type ligand sequence D description binding site for residue ZN B 700 source : AC4 15) chain B residue 367 type ligand sequence D description binding site for residue MG B 701 source : AC5 16) chain B residue 487 type ligand sequence N description binding site for residue KR4 B 702 source : AC6 17) chain B residue 499 type ligand sequence T description binding site for residue KR4 B 702 source : AC6 18) chain B residue 535 type ligand sequence Q description binding site for residue KR4 B 702 source : AC6 19) chain B residue 538 type ligand sequence F description binding site for residue KR4 B 702 source : AC6 20) chain B residue 599 type ligand sequence F description binding site for residue KR4 B 702 source : AC6 21) chain A residue 325-326 type binding ligand KR4: 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol sequence YH description 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol binding site source pdb_hetatom : KR4_6nji_A_702 22) chain A residue 370 type binding ligand KR4: 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol sequence H description 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol binding site source pdb_hetatom : KR4_6nji_A_702 23) chain A residue 374 type binding ligand KR4: 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol sequence S description 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol binding site source pdb_hetatom : KR4_6nji_A_702 24) chain A residue 439 type binding ligand KR4: 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol sequence M description 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol binding site source pdb_hetatom : KR4_6nji_A_702 25) chain A residue 485 type binding ligand KR4: 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol sequence L description 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol binding site source pdb_hetatom : KR4_6nji_A_702 26) chain A residue 487-488 type binding ligand KR4: 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol sequence NP description 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol binding site source pdb_hetatom : KR4_6nji_A_702 27) chain A residue 495 type binding ligand KR4: 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol sequence Y description 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol binding site source pdb_hetatom : KR4_6nji_A_702 28) chain A residue 498-499 type binding ligand KR4: 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol sequence WT description 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol binding site source pdb_hetatom : KR4_6nji_A_702 29) chain A residue 502-503 type binding ligand KR4: 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol sequence IM description 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol binding site source pdb_hetatom : KR4_6nji_A_702 30) chain A residue 505-506 type binding ligand KR4: 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol sequence EF description 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol binding site source pdb_hetatom : KR4_6nji_A_702 31) chain A residue 523 type binding ligand KR4: 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol sequence M description 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol binding site source pdb_hetatom : KR4_6nji_A_702 32) chain A residue 534-535 type binding ligand KR4: 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol sequence SQ description 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol binding site source pdb_hetatom : KR4_6nji_A_702 33) chain A residue 538 type binding ligand KR4: 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol sequence F description 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol binding site source pdb_hetatom : KR4_6nji_A_702 34) chain A residue 596 type binding ligand KR4: 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol sequence V description 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol binding site source pdb_hetatom : KR4_6nji_A_702 35) chain A residue 599-600 type binding ligand KR4: 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol sequence FI description 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol binding site source pdb_hetatom : KR4_6nji_A_702 36) chain A residue 603-604 type binding ligand KR4: 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol sequence TF description 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol binding site source pdb_hetatom : KR4_6nji_A_702 37) chain B residue 325-326 type binding ligand KR4: 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol sequence YH description 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol binding site source pdb_hetatom : KR4_6nji_B_702 38) chain B residue 370 type binding ligand KR4: 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol sequence H description 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol binding site source pdb_hetatom : KR4_6nji_B_702 39) chain B residue 373-374 type binding ligand KR4: 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol sequence VS description 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol binding site source pdb_hetatom : KR4_6nji_B_702 40) chain B residue 439 type binding ligand KR4: 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol sequence M description 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol binding site source pdb_hetatom : KR4_6nji_B_702 41) chain B residue 485 type binding ligand KR4: 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol sequence L description 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol binding site source pdb_hetatom : KR4_6nji_B_702 42) chain B residue 487-488 type binding ligand KR4: 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol sequence NP description 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol binding site source pdb_hetatom : KR4_6nji_B_702 43) chain B residue 495 type binding ligand KR4: 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol sequence Y description 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol binding site source pdb_hetatom : KR4_6nji_B_702 44) chain B residue 498-499 type binding ligand KR4: 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol sequence WT description 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol binding site source pdb_hetatom : KR4_6nji_B_702 45) chain B residue 502-503 type binding ligand KR4: 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol sequence IM description 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol binding site source pdb_hetatom : KR4_6nji_B_702 46) chain B residue 506 type binding ligand KR4: 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol sequence F description 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol binding site source pdb_hetatom : KR4_6nji_B_702 47) chain B residue 523 type binding ligand KR4: 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol sequence M description 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol binding site source pdb_hetatom : KR4_6nji_B_702 48) chain B residue 534-535 type binding ligand KR4: 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol sequence SQ description 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol binding site source pdb_hetatom : KR4_6nji_B_702 49) chain B residue 538 type binding ligand KR4: 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol sequence F description 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol binding site source pdb_hetatom : KR4_6nji_B_702 50) chain B residue 596 type binding ligand KR4: 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol sequence V description 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol binding site source pdb_hetatom : KR4_6nji_B_702 51) chain B residue 599-600 type binding ligand KR4: 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol sequence FI description 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol binding site source pdb_hetatom : KR4_6nji_B_702 52) chain B residue 603-604 type binding ligand KR4: 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol sequence TF description 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol binding site source pdb_hetatom : KR4_6nji_B_702

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