3LY2

catalytic domain of human phosphodiesterase 4b in complex with a coumarin-based inhibitor

• Total interactions analyzed: 28
• Total true interactions: 16
• Strongest Interaction:
  • Chains: C-H
  • Int. Res.: 28
  • Norm. En. per Res.: -4.3909
• Hub Node: A(6)

All Interactions

Chains	Hydro. Bond Ener. (kJ/mol)	Elec. Ener. (kJ/mol)	VDW. Ener. (kJ/mol)	Tot. Stab. Ener. (kJ/mol)	#int. res.	# Short cont.	#Hydr. int.	#VDW pairs	#salt bridges	#Pot. fav. elec. int	#Pot. unfav. elec. int
A-B	-4.7458	-2.1759	-81.9294	-88.8511	50	2	0	2858	0	16	19
A-C	-7.8658	-37.5886	-106.346	-151.8004	71	3	2	5055	2	25	13
A-D	-11.1649	0.0	-9.5644	-20.7293	21	2	0	536	4	14	6
A-E	0.0	0.0	-17.9359	-17.9359	24	2	0	995	0	2	7
A-G	0.0	7.2545	-0.2156	7.0389	4	0	0	31	0	3	6
A-H	-53.0061	-128.2555	-266.237	-447.4986	125	15	0	10157	11	84	95
B-D	-17.1683	-31.6845	-105.352	-154.2048	43	7	0	4226	2	17	20
B-G	-58.7757	-127.5638	-267.335	-453.6745	124	16	0	10222	11	82	96
B-H	0.0	8.0449	-0.305	7.7399	5	0	0	40	0	3	6
C-D	-37.995	-129.6824	-191.787	-359.4644	113	9	0	7985	12	75	88
C-E	-8.7368	-36.1618	-57.258	-102.1566	58	8	1	2879	4	22	33
C-H	-16.523	-72.971	-33.4513	-122.9453	28	6	0	1408	4	25	13
D-G	-26.5066	19.7862	-99.2331	-105.9535	61	8	0	4159	0	28	26
D-H	-9.1076	-59.4327	-114.908	-183.4483	78	9	1	5185	4	25	13
E-F	-37.8465	-136.0171	-196.075	-369.9385	115	11	0	8170	13	77	88
G-H	-23.2705	22.8656	-92.3335	-92.7384	85	4	1	4318	0	25	26

Interface residues

• A-B: ARG147A, ARG147B, ARG155A, ARG155B, ARG210A, ARG210B, ASN325A, ASN325B, ASP214A, ASP214B, ASP321A, ASP321B, CYS320A, CYS320B, GLY148A, GLY148B, HIS150A, HIS150B, HIS319A, HIS319B, ILE211A, ILE211B, ILE322A, ILE322B, LYS207A, LYS207B, MET151A, MET151B, MET324A, MET324B, PHE209A, PHE209B, PHE216A, PHE216B, PHE323A, PHE323B, PRO146A, PRO146B, SER141A, SER141B, SER149A, SER149B, SER152A, SER152B, SER212A, SER212B, THR215A, THR215B, VAL145A, VAL145B
• A-C: ALA294A, ALA294C, ALA309A, ALA309C, ARG331C, ARG335A, ARG335C, ARG424A, ASN288A, ASN288C, ASN290A, ASN290C, ASN298A, ASN298C, ASN305A, ASN305C, ASP299A, ASP299C, ASP340A, ASP340C, GLN284A, GLN316A, GLN316C, GLN332A, GLN332C, GLU292A, GLU300A, GLU300C, GLU304A, GLU304C, GLU427A, GLY311C, GLY425A, HIS306C, HIS307C, ILE287A, ILE287C, ILE339A, ILE339C, LEU293A, LEU295A, LEU295C, LEU303C, LEU308A, LEU308C, LEU314C, LEU315C, LEU343A, LEU343C, LYS313C, LYS328A, LYS328C, LYS336A, LYS336C, MET296A, MET296C, MET426A, PHE285A, PHE312A, PHE312C, SER291A, SER301A, SER301C, THR289A, TYR297A, TYR297C, VAL302A, VAL302C, VAL310C, VAL342A, VAL342C
• A-D: ARG331D, ARG335A, CYS320A, GLN316A, GLN316D, GLN332A, GLN332D, GLU292A, GLU292D, GLU317A, GLU318A, GLU318D, HIS319A, HIS319D, LEU295A, LYS313A, LYS313D, LYS328A, LYS328D, MET296A, MET296D
• A-E: ARG385A, ARG404E, ASN376A, ASN478E, ASP356A, ASP375A, ASP379A, GLN382A, GLN481E, GLU440E, ILE381A, ILE484E, LEU400E, LYS336A, LYS365A, MET483E, PRO485E, SER482E, THR359A, THR363A, THR378A, TRP479E, TYR377A, TYR480E
• A-G: GLU318A, GLU427G, GLY425G, HIS319A
• A-H: ALA294A, ALA294H, ALA309A, ALA309H, ARG155A, ARG155H, ARG190A, ARG190H, ARG422A, ARG422H, ARG424A, ARG424H, ASN189A, ASN189H, ASN288A, ASN288H, ASN290A, ASN290H, ASP214A, ASP214H, ASP225A, ASP225H, ASP230A, ASP230H, ASP277A, ASP277H, ASP419A, ASP419H, CYS320A, CYS320H, GLN316A, GLN316H, GLN416A, GLN416H, GLU224A, GLU224H, GLU292A, GLU292H, GLU317A, GLU317H, GLU318A, GLU318H, GLU421A, GLU421H, GLU423A, GLU423H, GLY157A, GLY157H, GLY425A, GLY425H, HIS188A, HIS188H, HIS226A, HIS226H, HIS228A, HIS228H, HIS306A, HIS319A, HIS319H, HIS435A, ILE153A, ILE217A, ILE217H, ILE287A, ILE287H, ILE428A, LEU223A, LEU223H, LEU286A, LEU286H, LEU293A, LEU293H, LEU295A, LEU295H, LEU314A, LEU314H, LEU315A, LYS313A, LYS313H, LYS420A, LYS420H, LYS434A, MET151A, MET220A, MET220H, MET221A, MET221H, MET296A, MET296H, MET426A, MET426H, PHE156A, PHE156H, PHE285A, PHE285H, PRO279A, PRO279H, SER152A, SER154A, SER187A, SER187H, SER229A, SER229H, SER291A, SER291H, THR193A, THR193H, THR218A, THR218H, THR222A, THR222H, THR289A, THR289H, TYR219A, TYR219H, TYR227A, TYR227H, VAL158A, VAL158H, VAL231A, VAL231H, VAL281A, VAL281H, VAL310A, VAL310H
• B-D: ALA167B, ARG155B, ARG210D, ARG331D, ASN159B, ASN162B, ASN325D, ASP164B, ASP261D, GLN330D, GLN332D, GLU161B, GLU163B, GLY143B, GLY157B, HIS150B, HIS165B, HIS188B, ILE153B, ILE211D, ILE322D, LEU144B, LEU205D, LEU262D, LEU265D, LEU326D, LYS168B, LYS207D, LYS328D, LYS329D, MET151B, MET324D, PHE209D, PHE323D, SER141B, SER142B, SER152B, SER154B, THR160B, THR208D, THR260D, THR327D, VAL158B
• B-G: ALA294B, ALA294G, ALA309B, ALA309G, ARG155B, ARG155G, ARG190B, ARG190G, ARG422B, ARG422G, ARG424B, ARG424G, ASN189B, ASN189G, ASN288B, ASN288G, ASN290B, ASN290G, ASP214B, ASP214G, ASP225B, ASP225G, ASP230B, ASP230G, ASP277B, ASP277G, ASP419B, ASP419G, CYS320B, CYS320G, GLN316B, GLN316G, GLN416B, GLN416G, GLU224B, GLU224G, GLU292B, GLU292G, GLU317B, GLU317G, GLU318B, GLU318G, GLU421B, GLU421G, GLU423B, GLU423G, GLY157B, GLY157G, GLY425B, GLY425G, HIS188B, HIS188G, HIS226B, HIS226G, HIS228B, HIS228G, HIS306B, HIS306G, HIS319B, HIS319G, HIS435B, ILE153B, ILE217B, ILE217G, ILE287B, ILE287G, LEU223B, LEU223G, LEU286B, LEU286G, LEU293B, LEU293G, LEU295B, LEU295G, LEU314B, LEU314G, LEU315B, LYS313B, LYS313G, LYS420B, LYS420G, MET151B, MET220B, MET220G, MET221B, MET221G, MET296B, MET296G, MET426B, MET426G, PHE156B, PHE156G, PHE285B, PHE285G, PRO279B, PRO279G, SER152B, SER154B, SER187B, SER187G, SER229B, SER229G, SER291B, SER291G, THR193B, THR193G, THR218B, THR218G, THR222B, THR222G, THR289B, THR289G, TYR219B, TYR219G, TYR227B, TYR227G, VAL158B, VAL158G, VAL231B, VAL231G, VAL281B, VAL281G, VAL310B, VAL310G
• B-H: GLU318B, GLU427H, GLY425H, HIS319B, MET426H
• C-D: ALA294C, ALA294D, ALA309C, ALA309D, ARG190C, ARG190D, ARG422C, ARG422D, ARG424C, ARG424D, ASN159C, ASN189D, ASN288C, ASN288D, ASN290C, ASN290D, ASP214C, ASP214D, ASP225C, ASP225D, ASP230C, ASP230D, ASP277D, ASP419C, ASP419D, CYS320C, CYS320D, GLN316C, GLN316D, GLN416C, GLU224C, GLU224D, GLU292C, GLU292D, GLU317C, GLU317D, GLU318C, GLU318D, GLU421C, GLU421D, GLU423C, GLU423D, GLY157C, GLY425C, GLY425D, HIS188C, HIS188D, HIS226C, HIS226D, HIS228C, HIS228D, HIS306C, HIS319C, HIS319D, HIS435D, ILE217C, ILE217D, ILE287C, ILE287D, LEU223C, LEU223D, LEU286C, LEU286D, LEU293C, LEU293D, LEU295C, LEU295D, LEU314C, LEU314D, LYS313C, LYS313D, LYS420C, LYS420D, LYS434C, LYS434D, MET220C, MET220D, MET221C, MET221D, MET296C, MET296D, MET426C, MET426D, PHE285C, PHE285D, PRO279C, PRO279D, SER187C, SER187D, SER229C, SER229D, SER291C, SER291D, THR193C, THR193D, THR218C, THR218D, THR222C, THR222D, THR289C, THR289D, TYR219C, TYR219D, TYR227C, TYR227D, VAL158C, VAL158D, VAL231C, VAL231D, VAL281C, VAL281D, VAL310C, VAL310D
• C-E: ALA355C, ALA355E, ARG477C, ARG477E, ASP433C, ASP433E, ASP448C, ASP448E, ASP460E, GLN284C, GLN284E, GLN481E, GLU362C, GLU362E, GLU427C, GLU427E, GLU456C, GLU456E, GLU474C, GLU474E, GLY445C, GLY445E, HIS350C, HIS350E, HIS452C, HIS452E, ILE447C, ILE447E, ILE450C, ILE450E, LEU354C, LEU354E, LEU470E, LYS349C, LYS358C, LYS358E, LYS441C, LYS441E, MET347C, MET347E, MET351C, MET351E, PRO430C, PRO430E, PRO453C, PRO453E, SER348C, SER348E, SER352C, SER352E, THR436C, THR436E, THR457C, THR457E, TYR449C, TYR449E, VAL444C, VAL444E
• C-H: ARG331C, ARG331H, ASP321C, ASP321H, CYS320C, GLN316C, GLN316H, GLN332C, GLN332H, GLU317C, GLU317H, GLU318C, GLU318H, HIS319C, HIS319H, LEU315C, LEU315H, LEU326C, LYS313C, LYS313H, LYS328C, LYS328H, LYS329H, MET324C, MET324H, THR218C, THR327C, THR327H
• D-G: ALA344D, ALA355D, ALA437G, ARG380D, ARG385D, ARG404G, ARG422G, ASN376D, ASN386D, ASP340D, ASP356D, ASP375D, ASP379D, ASP408G, ASP419G, ASP433G, GLN330D, GLN332D, GLN382D, GLN486G, GLU263D, GLU362D, GLU412G, GLU423G, GLU440G, HIS350D, HIS435G, ILE381D, ILE428G, ILE484G, LEU262D, LEU353D, LEU354D, LEU357D, LEU374D, LYS328D, LYS329D, LYS336D, LYS349D, LYS365D, LYS434G, MET337D, MET351D, MET360D, MET411G, MET483G, PHE415G, PRO485G, SER352D, SER438G, SER482G, THR260D, THR333D, THR359D, THR363D, THR378D, THR407G, THR436G, TRP479G, TYR377D, VAL439G
• D-H: ALA294D, ALA294H, ALA309D, ALA309H, ARG331D, ARG331H, ARG335D, ARG335H, ARG424D, ASN288D, ASN288H, ASN290D, ASN290H, ASN298D, ASN298H, ASN305D, ASN305H, ASP299D, ASP299H, ASP340D, ASP340H, GLN284D, GLN284H, GLN316D, GLN316H, GLN332D, GLN332H, GLU292D, GLU292H, GLU300D, GLU300H, GLU304D, GLU304H, GLU427D, GLY425D, HIS306D, HIS306H, HIS307H, ILE287D, ILE287H, ILE339D, ILE339H, LEU293D, LEU293H, LEU295D, LEU295H, LEU303H, LEU308D, LEU308H, LEU315H, LEU343D, LEU343H, LYS313D, LYS313H, LYS328D, LYS328H, LYS336D, LYS336H, LYS349D, LYS349H, MET296D, MET296H, MET426D, PHE285D, PHE312D, PHE312H, SER291D, SER291H, SER301D, SER301H, THR289D, TYR297D, TYR297H, VAL302D, VAL302H, VAL310H, VAL342D, VAL342H
• E-F: ALA294E, ALA294F, ALA309E, ALA309F, ARG190E, ARG190F, ARG422E, ARG422F, ARG424E, ARG424F, ASN159E, ASN189F, ASN288E, ASN288F, ASN290E, ASN290F, ASP214E, ASP214F, ASP225E, ASP225F, ASP230E, ASP230F, ASP277E, ASP277F, ASP419E, ASP419F, CYS320E, CYS320F, GLN316E, GLN316F, GLN416E, GLU224E, GLU224F, GLU292E, GLU292F, GLU317E, GLU317F, GLU318E, GLU318F, GLU421E, GLU421F, GLU423E, GLU423F, GLY157E, GLY425E, GLY425F, HIS188E, HIS188F, HIS226E, HIS226F, HIS228E, HIS228F, HIS306E, HIS319E, HIS319F, HIS435F, ILE217E, ILE217F, ILE287E, ILE287F, LEU223E, LEU223F, LEU286E, LEU286F, LEU293E, LEU293F, LEU295E, LEU295F, LEU314E, LEU314F, LEU315F, LYS313E, LYS313F, LYS420E, LYS420F, LYS434E, LYS434F, MET220E, MET220F, MET221E, MET221F, MET296E, MET296F, MET426E, MET426F, PHE285E, PHE285F, PRO279E, PRO279F, SER187E, SER187F, SER229E, SER229F, SER291E, SER291F, THR193E, THR193F, THR218E, THR218F, THR222E, THR222F, THR289E, THR289F, TYR219E, TYR219F, TYR227E, TYR227F, VAL158E, VAL158F, VAL231E, VAL231F, VAL281E, VAL281F, VAL310E, VAL310F
• G-H: ALA355G, ALA355H, ARG424G, ARG424H, ARG477G, ARG477H, ASN288G, ASN288H, ASP299G, ASP299H, ASP346G, ASP346H, ASP433G, ASP433H, ASP448G, ASP448H, GLN284G, GLN284H, GLN443G, GLN443H, GLN481G, GLN481H, GLU300G, GLU300H, GLU421G, GLU421H, GLU427G, GLU427H, GLU440G, GLU440H, GLY425G, GLY425H, GLY445G, GLY445H, HIS350G, HIS350H, ILE287G, ILE287H, ILE428G, ILE428H, ILE447G, ILE447H, ILE450G, ILE450H, ILE484G, ILE484H, LEU354G, LEU354H, LYS349G, LYS349H, LYS358G, LYS358H, LYS441G, LYS441H, MET347G, MET347H, MET351G, MET351H, MET426G, MET426H, MET431G, PHE285G, PHE285H, PHE446G, PHE446H, PRO430G, PRO430H, PRO453G, PRO453H, SER348G, SER348H, SER352G, SER352H, SER429G, SER429H, SER442G, SER442H, THR289G, THR289H, THR436G, THR436H, TYR449G, TYR449H, VAL444G, VAL444H