1MKD

crystal structure of pde4d catalytic domain and zardaverine complex

• Total interactions analyzed: 66
• Total true interactions: 27
• Strongest Interaction:
  • Chains: E-H
  • Int. Res.: 84
  • Norm. En. per Res.: -3.9036
• Hub Node: A(4)

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	-43.733	-85.2805	-182.815	-311.8284	88	14	4	7630	7	18	8
A-E	0.0	0.0	-0.0632	-0.0632	5	0	0	22	0	4	3
A-H	0.0	-15.9521	-17.7306	-33.6827	44	7	1	2123	0	14	17
A-I	0.0	-6.3153	-14.6451	-20.9604	30	5	0	731	0	6	10
B-C	0.0	0.0	-49.5455	-49.5455	42	1	0	2636	0	5	7
B-E	-7.688	-14.5723	-33.3083	-55.5686	44	3	1	2217	0	13	17
B-I	0.0	0.0	-0.6935	-0.6935	6	0	0	112	0	3	4
B-J	0.0	-16.7594	-24.6719	-41.4312	41	0	1	1664	0	13	17
C-D	-26.3863	-75.7807	-170.669	-272.8361	89	10	4	7360	7	20	6
C-F	0.0	-13.564	-27.8033	-41.3673	41	2	1	1759	0	13	17
C-K	0.0	0.0	-0.0187	-0.0187	4	0	0	13	0	2	3
C-L	0.0	-13.8307	-35.336	-49.1667	42	2	1	1948	0	13	17
D-F	0.0	0.0	-0.0397	-0.0397	4	0	0	19	0	2	3
D-G	0.0	-10.5565	-38.0645	-48.621	44	0	1	2190	0	13	17
D-K	0.0	-13.6416	-36.0352	-49.6768	44	2	1	2019	0	13	17
E-H	-54.5019	-94.8003	-178.599	-327.9012	84	19	4	7406	8	20	8
E-J	0.0	-1.5769	155.535	153.9581	54	24	0	2956	0	13	19
E-L	0.0	0.0	-67.7932	-67.7932	44	3	0	3171	0	4	7
F-G	-31.024	-79.6577	-184.83	-295.5117	90	13	4	7691	8	20	8
F-J	0.0	2.182	-60.9206	-58.7386	45	3	0	3014	0	5	9
F-L	0.0	-7.253	-12.9187	-20.1717	39	8	0	1366	0	8	17
G-K	0.0	-6.8916	-34.8879	-41.7795	45	0	1	2050	0	13	18
G-L	0.0	16.0719	-10.8063	5.2656	14	1	0	560	0	5	5
H-I	0.0	-12.6907	-24.1945	-36.8852	46	5	1	1934	0	10	16
H-J	0.0	2.7613	-8.8546	-6.0933	13	0	0	570	0	5	6
I-J	-33.5184	-91.4032	-190.876	-315.7977	89	14	4	7786	8	21	6
K-L	-27.3769	-66.4219	-165.203	-259.0018	88	12	4	7234	5	19	6

Interface residues

• A-B: ALA317A, ALA317B, ALA332A, ALA332B, ARG354A, ARG354B, ARG358A, ARG358B, ASN311A, ASN311B, ASN313A, ASN313B, ASN321A, ASN321B, ASN328A, ASN328B, ASP322A, ASP322B, ASP363A, ASP363B, GLN307A, GLN307B, GLN339A, GLN339B, GLN355A, GLN355B, GLU315A, GLU315B, GLU327A, GLU327B, GLU450A, GLU450B, GLY334A, GLY334B, GLY448B, HIS329A, HIS329B, HIS330A, HIS330B, ILE310A, ILE310B, ILE362A, ILE362B, LEU309B, LEU316A, LEU316B, LEU318A, LEU318B, LEU326A, LEU326B, LEU331A, LEU331B, LEU337A, LEU337B, LEU338A, LEU338B, LEU366A, LEU366B, LYS336A, LYS336B, LYS351A, LYS351B, LYS359A, LYS359B, MET319A, MET319B, MET449A, MET449B, PHE335A, PHE335B, SER314A, SER314B, SER323A, SER323B, SER324A, SER324B, THR312A, THR312B, TYR320A, TYR320B, VAL325A, VAL325B, VAL333A, VAL333B, VAL361A, VAL361B, VAL365A, VAL365B
• A-E: ASN399A, ASN399E, ASP398A, TYR400A, TYR400E
• A-H: ALA277A, ALA378H, ARG500H, ASN375H, ASP471H, ASP483A, ASP488A, CYS455H, GLN490A, GLN504H, GLU385A, GLU385H, GLY393A, GLY468H, HIS373H, HIS486A, ILE473H, LEU377H, LEU395A, LEU396A, LEU484A, LYS381H, LYS387A, LYS388A, LYS464H, MET374H, MET454H, PHE437H, PHE469H, PRO453H, PRO476H, PRO487A, SER391A, SER392A, SER452H, SER465H, THR386A, THR390A, TYR472H, VAL384A, VAL389A, VAL394A, VAL467H, VAL485A
• A-I: ALA378A, ARG500A, ASN375A, ASP471A, ASP483I, ASP488I, CYS455A, GLN307A, GLN490I, GLU385I, GLU450A, GLY393I, GLY468A, HIS486I, ILE451A, LYS381A, LYS387I, LYS388I, MET374A, MET454A, PRO453A, PRO487I, SER391I, SER392I, SER452A, THR386I, THR390I, TYR472A, VAL389I, VAL467A
• B-C: ARG205B, ARG205C, ARG427B, ARG427C, ASN499B, ASN499C, ASP498B, ASP498C, GLN424B, GLN424C, GLN428C, GLN504B, GLN504C, GLN509B, GLN509C, GLU192C, GLU463B, GLU463C, GLU501B, GLU501C, GLY200C, HIS202B, HIS202C, ILE507B, ILE507C, LEU423B, LEU423C, LEU425C, PRO422B, PRO422C, PRO508B, PRO508C, SER505B, SER505C, SER510B, SER510C, THR506B, THR506C, TRP502B, TRP502C, TYR503B, TYR503C
• B-E: ALA277E, ALA378B, ARG500B, ASN375B, ASP471B, ASP483E, ASP488E, CYS455B, GLN490E, GLN504B, GLU385B, GLU385E, GLY393E, GLY468B, HIS373B, HIS486E, ILE473B, LEU377B, LEU395E, LEU396E, LEU484E, LYS381B, LYS387E, LYS388E, LYS464B, MET374B, MET454B, PHE437B, PHE469B, PRO453B, PRO476B, PRO487E, SER391E, SER392E, SER452B, SER465B, THR386E, THR390E, TYR472B, VAL384E, VAL389E, VAL394E, VAL467B, VAL485E
• B-I: ASN399B, ASN399I, ASP398B, ASP398I, TYR400B, TYR400I
• B-J: ALA277B, ALA378J, ARG500J, ASN375J, ASP471J, ASP483B, ASP488B, GLN490B, GLN504J, GLU385B, GLU385J, GLY393B, GLY468J, HIS486B, ILE473J, LEU377J, LEU395B, LEU396B, LEU484B, LYS381B, LYS381J, LYS387B, LYS388B, LYS464J, MET374J, MET454J, PRO453J, PRO476J, PRO487B, SER391B, SER392B, SER452J, SER465J, THR386B, THR390B, TYR472J, VAL384B, VAL389B, VAL394B, VAL467J, VAL485B
• C-D: ALA317C, ALA317D, ALA332C, ALA332D, ARG354C, ARG354D, ARG358C, ARG358D, ASN311C, ASN311D, ASN313C, ASN313D, ASN321C, ASN321D, ASN328C, ASN328D, ASP322C, ASP322D, ASP363C, ASP363D, GLN307C, GLN307D, GLN339C, GLN339D, GLN355C, GLN355D, GLU315C, GLU315D, GLU327C, GLU327D, GLU450C, GLU450D, GLY334C, GLY334D, GLY448C, GLY448D, HIS329C, HIS329D, HIS330C, HIS330D, ILE296C, ILE310C, ILE310D, ILE362C, ILE362D, LEU316C, LEU316D, LEU318C, LEU318D, LEU326C, LEU326D, LEU331C, LEU331D, LEU337C, LEU337D, LEU338C, LEU338D, LEU366C, LEU366D, LYS336C, LYS336D, LYS351C, LYS351D, LYS359C, LYS359D, MET319C, MET319D, MET449C, MET449D, PHE335C, PHE335D, SER314C, SER314D, SER323C, SER323D, SER324C, SER324D, THR312C, THR312D, TYR320C, TYR320D, VAL325C, VAL325D, VAL333C, VAL333D, VAL361C, VAL361D, VAL365C, VAL365D
• C-F: ALA277F, ALA378C, ARG500C, ASP471C, ASP483F, CYS455C, GLN490F, GLN504C, GLU385C, GLU385F, GLY393F, GLY468C, HIS486F, ILE473C, LEU377C, LEU395F, LEU396F, LEU484F, LYS381C, LYS387F, LYS388F, LYS464C, MET374C, MET454C, PHE469C, PRO453C, PRO476C, PRO487F, SER391F, SER392F, SER452C, SER461C, SER465C, THR386F, THR390F, TYR472C, VAL384F, VAL389F, VAL394F, VAL467C, VAL485F
• C-K: ASN399C, ASN399K, ASP398C, ASP398K
• C-L: ALA277C, ALA378L, ARG500L, ASP471L, ASP483C, CYS455L, GLN490C, GLN504L, GLU385C, GLU385L, GLU501L, GLY393C, GLY468L, HIS486C, ILE473L, LEU377L, LEU395C, LEU396C, LEU484C, LYS381L, LYS387C, LYS388C, LYS464L, MET374L, MET454L, PHE469L, PRO453L, PRO476L, PRO487C, SER391C, SER392C, SER452L, SER461L, SER465L, THR386C, THR390C, TYR472L, VAL384C, VAL389C, VAL394C, VAL467L, VAL485C
• D-F: ASN399D, ASN399F, ASP398D, ASP398F
• D-G: ALA277D, ALA378G, ARG500G, ASN375G, ASP471G, ASP483D, ASP488D, GLN490D, GLN504G, GLU385D, GLU385G, GLY393D, GLY468G, HIS475G, HIS486D, ILE470G, ILE473G, LEU377G, LEU395D, LEU396D, LEU484D, LYS381G, LYS387D, LYS388D, LYS464G, MET374G, MET454G, PHE437G, PHE469G, PRO276D, PRO453G, PRO476G, PRO487D, SER391D, SER392D, SER465G, THR386D, THR390D, TYR472G, VAL384D, VAL389D, VAL394D, VAL467G, VAL485D
• D-K: ALA277K, ALA378D, ARG500D, ASP471D, ASP483K, ASP488K, GLN490K, GLN504D, GLU385D, GLU385K, GLU501D, GLY393K, GLY468D, HIS486K, ILE470D, ILE473D, LEU377D, LEU395K, LEU396K, LEU484K, LYS381D, LYS387K, LYS388K, LYS464D, MET374D, MET454D, PHE437D, PHE469D, PRO276K, PRO453D, PRO476D, PRO487K, SER391K, SER392K, SER461D, SER465D, THR386K, THR390K, TYR472D, VAL384K, VAL389K, VAL394K, VAL467D, VAL485K
• E-H: ALA317E, ALA317H, ALA332E, ALA332H, ARG354E, ARG354H, ARG358E, ARG358H, ASN311E, ASN311H, ASN313E, ASN313H, ASN321E, ASN321H, ASN328E, ASN328H, ASP322E, ASP322H, ASP363E, ASP363H, GLN307E, GLN307H, GLN339E, GLN339H, GLN355E, GLN355H, GLU315E, GLU315H, GLU327E, GLU327H, GLU450E, GLU450H, GLY334E, GLY334H, HIS329E, HIS329H, HIS330E, HIS330H, ILE310E, ILE310H, ILE362E, ILE362H, LEU316E, LEU316H, LEU318E, LEU318H, LEU326E, LEU326H, LEU331E, LEU331H, LEU337E, LEU337H, LEU338E, LEU338H, LEU366E, LEU366H, LYS336E, LYS336H, LYS351E, LYS351H, LYS359E, LYS359H, MET319E, MET319H, MET449E, MET449H, PHE335E, PHE335H, SER314E, SER314H, SER323E, SER323H, SER324E, SER324H, TYR320E, TYR320H, VAL325E, VAL325H, VAL333E, VAL333H, VAL361E, VAL361H, VAL365E, VAL365H
• E-J: ALA277J, ALA378E, ALA482J, ALA489J, ARG500E, ASN306E, ASN375E, ASP369E, ASP379E, ASP471E, ASP483J, ASP488J, GLN307E, GLN490J, GLU385E, GLU385J, GLU479E, GLY393J, GLY468E, HIS373E, HIS475E, HIS486J, ILE470E, ILE473E, LEU377E, LEU395J, LEU396J, LYS372E, LYS381E, LYS387J, LYS388J, MET370E, MET374E, MET454E, PHE469E, PRO276J, PRO453E, PRO476E, PRO487J, SER305E, SER371E, SER391J, SER392J, SER452E, THR275J, THR382E, THR386J, THR390J, TYR472E, VAL384J, VAL389J, VAL394J, VAL467E, VAL485J
• E-L: ARG205E, ARG205L, ARG427E, ARG427L, ASN499E, ASN499L, ASP498E, ASP498L, GLN424E, GLN424L, GLN428L, GLN504E, GLN504L, GLN509E, GLN509L, GLU192E, GLU192L, GLU463E, GLU463L, GLU501E, GLU501L, GLY200L, HIS202E, HIS202L, ILE507E, ILE507L, LEU423E, LEU423L, LEU425E, LEU425L, PRO422E, PRO422L, PRO508E, PRO508L, SER505E, SER505L, SER510E, SER510L, THR506E, THR506L, TRP502E, TRP502L, TYR503E, TYR503L
• F-G: ALA317F, ALA317G, ALA332F, ALA332G, ARG354F, ARG354G, ARG358F, ARG358G, ASN311F, ASN311G, ASN313F, ASN313G, ASN321F, ASN321G, ASN328F, ASN328G, ASP322F, ASP322G, ASP363F, ASP363G, GLN307F, GLN307G, GLN339F, GLN339G, GLN355F, GLN355G, GLU315F, GLU315G, GLU327F, GLU327G, GLU450F, GLU450G, GLY334F, GLY334G, GLY448F, GLY448G, HIS329F, HIS329G, HIS330F, HIS330G, ILE296F, ILE310F, ILE310G, ILE362F, ILE362G, LEU309G, LEU316F, LEU316G, LEU318F, LEU318G, LEU326F, LEU326G, LEU331F, LEU331G, LEU337F, LEU337G, LEU338F, LEU338G, LEU366F, LEU366G, LYS336F, LYS336G, LYS351F, LYS351G, LYS359F, LYS359G, MET319F, MET319G, MET449F, MET449G, PHE335F, PHE335G, SER314F, SER314G, SER323F, SER323G, SER324F, SER324G, THR312F, THR312G, TYR320F, TYR320G, VAL325F, VAL325G, VAL333F, VAL333G, VAL361F, VAL361G, VAL365F, VAL365G
• F-J: ARG205F, ARG205J, ARG427F, ARG427J, ASN499F, ASN499J, ASP498F, ASP498J, GLN424F, GLN424J, GLN428J, GLN504F, GLN504J, GLN509F, GLN509J, GLU192F, GLU192J, GLU463F, GLU463J, GLU501F, GLU501J, GLY200F, HIS202F, HIS202J, ILE507F, ILE507J, LEU423F, LEU423J, LEU425F, LEU425J, LYS191J, PRO422F, PRO422J, PRO508F, PRO508J, SER505F, SER505J, SER510F, SER510J, THR506F, THR506J, TRP502F, TRP502J, TYR503F, TYR503J
• F-L: ALA277L, ALA378F, ALA482L, ALA489L, ARG500F, ASN375F, ASP471F, ASP483L, ASP488L, GLN307F, GLN490L, GLU385L, GLY393L, GLY468F, HIS475F, HIS486L, ILE470F, ILE473F, LYS381F, LYS387L, LYS388L, MET370F, MET374F, MET454F, PRO276L, PRO453F, PRO476F, PRO487L, SER371F, SER391L, SER392L, SER452F, THR386L, THR390L, TYR472F, VAL384L, VAL389L, VAL467F, VAL485L
• G-K: ALA277G, ALA378K, ARG500K, ASN375K, ASP471K, ASP483G, ASP488G, GLN490G, GLN504K, GLU385G, GLU385K, GLY393G, GLY468K, HIS373K, HIS475K, HIS486G, ILE470K, ILE473K, LEU377K, LEU395G, LEU396G, LEU484G, LYS381K, LYS387G, LYS388G, LYS464K, MET370K, MET374K, MET454K, PHE469K, PRO276G, PRO453K, PRO476K, PRO487G, SER391G, SER392G, SER465K, THR386G, THR390G, TYR472K, VAL384G, VAL389G, VAL394G, VAL467K, VAL485G
• G-L: ARG403G, ARG403L, ASN399G, ASN399L, ASP398G, ASP398L, ASP402G, ASP402L, LYS388G, LYS388L, SER401G, SER401L, TYR400G, TYR400L
• H-I: ALA277H, ALA378I, ALA482H, ARG500I, ASN375I, ASP471I, ASP483H, ASP488H, CYS455I, GLN490H, GLN504I, GLU385H, GLY393H, GLY468I, HIS373I, HIS486H, ILE473I, LEU377I, LEU395H, LEU396H, LEU484H, LYS381I, LYS387H, LYS388H, LYS464I, MET370I, MET374I, MET454I, PHE437I, PHE469I, PRO276H, PRO453I, PRO476I, PRO487H, SER391H, SER392H, SER452I, SER465I, THR386H, THR390H, TYR472I, VAL384H, VAL389H, VAL394H, VAL467I, VAL485H
• H-J: ARG403J, ASN399H, ASN399J, ASP398H, ASP398J, ASP402H, ASP402J, LYS388H, LYS388J, SER401H, SER401J, TYR400H, TYR400J
• I-J: ALA317I, ALA317J, ALA332I, ALA332J, ARG354I, ARG354J, ARG358I, ARG358J, ASN311I, ASN311J, ASN313I, ASN313J, ASN321I, ASN321J, ASN328I, ASN328J, ASP322I, ASP322J, ASP363I, ASP363J, GLN307I, GLN307J, GLN339I, GLN339J, GLN355I, GLN355J, GLU315I, GLU315J, GLU327I, GLU327J, GLU450I, GLU450J, GLY334I, GLY334J, GLY448I, GLY448J, HIS329I, HIS329J, HIS330I, HIS330J, ILE296I, ILE296J, ILE310I, ILE310J, ILE362I, ILE362J, LEU309I, LEU316I, LEU316J, LEU318I, LEU318J, LEU326I, LEU326J, LEU331I, LEU331J, LEU337I, LEU337J, LEU338I, LEU338J, LEU366I, LEU366J, LYS336I, LYS336J, LYS351I, LYS351J, LYS359I, LYS359J, MET319I, MET319J, MET449I, MET449J, PHE335I, PHE335J, SER314I, SER314J, SER323I, SER323J, SER324I, SER324J, TYR320I, TYR320J, VAL325I, VAL325J, VAL333I, VAL333J, VAL361I, VAL361J, VAL365I, VAL365J
• K-L: ALA317K, ALA317L, ALA332K, ALA332L, ARG354K, ARG354L, ARG358K, ARG358L, ASN311K, ASN311L, ASN313K, ASN313L, ASN321K, ASN321L, ASN328K, ASN328L, ASP322K, ASP322L, ASP363K, ASP363L, GLN307K, GLN307L, GLN339K, GLN339L, GLN355K, GLN355L, GLU315K, GLU315L, GLU327K, GLU327L, GLU450K, GLU450L, GLY334K, GLY334L, GLY448K, HIS329K, HIS329L, HIS330K, HIS330L, ILE296L, ILE310K, ILE310L, ILE362K, ILE362L, LEU316K, LEU316L, LEU318K, LEU318L, LEU326K, LEU326L, LEU331K, LEU331L, LEU337K, LEU337L, LEU338K, LEU338L, LEU366K, LEU366L, LYS336K, LYS336L, LYS351K, LYS351L, LYS359K, LYS359L, MET319K, MET319L, MET449K, MET449L, PHE335K, PHE335L, SER314K, SER314L, SER323K, SER323L, SER324K, SER324L, THR312K, THR312L, TYR320K, TYR320L, VAL325K, VAL325L, VAL333K, VAL333L, VAL361K, VAL361L, VAL365K, VAL365L