eF-site ID 6nji-A
PDB Code 6nji
Chain A

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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
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 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

12) 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

13) 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

14) 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

15) 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

16) 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

17) 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

18) 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

19) 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

20) 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

21) 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

22) 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

23) 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

24) 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

25) 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

26) 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


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