3NCY

x-ray crystal structure of an arginine agmatine antiporter (adic) in complex with a fab fragment

• Total interactions analyzed: 28
• Total true interactions: 14
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 201
  • Norm. En. per Res.: -3.6656
• 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	-43.3549	22.0828	-694.606	-715.8781	204	40	35	29166	0	13	25
A-P	0.0	0.0	-28.109	-28.109	34	6	0	1422	0	5	2
A-W	0.0	0.0	-0.03	-0.03	4	0	0	8	0	2	2
A-S	-5.6339	-7.9065	-82.5919	-96.1323	40	2	3	3288	2	5	5
B-P	-10.7492	-18.1106	-94.9315	-123.7913	48	9	0	3971	2	9	5
B-S	0.0	0.0	-9.6149	-9.6149	18	3	0	617	0	1	0
C-D	-52.6997	15.3427	-699.428	-736.785	201	55	34	29065	0	12	26
C-Q	0.0	0.0	-34.0468	-34.0468	35	2	0	1462	0	5	2
C-W	-12.7188	-10.9281	-89.0603	-112.7072	42	3	3	3643	2	5	5
D-Q	-9.7586	-18.1854	-86.7316	-114.6756	45	11	0	3656	2	9	4
D-W	0.0	0.0	-17.7038	-17.7038	21	2	0	698	0	1	0
Q-P	-3.5061	3.1651	-59.8045	-60.1455	45	9	0	2719	0	5	4
Q-W	-40.3619	-18.3778	-452.414	-511.1538	187	25	10	18567	1	11	11
P-S	-44.5532	-18.2979	-478.608	-541.4591	184	25	7	19114	1	11	11

Interface residues

• A-B: ALA370A, ALA370B, ALA371A, ALA371B, ALA401A, ALA401B, ALA407A, ALA407B, ALA422A, ALA422B, ALA425A, ALA425B, ALA440A, ALA440B, ALA75A, ALA75B, ALA77A, ALA77B, ARG384A, ARG384B, ARG430A, ARG430B, ARG78A, ARG78B, ARG79A, ARG79B, ASN427A, ASN427B, ASN429A, ASN429B, ASN434A, ASN434B, ASP307A, ASP307B, ASP439A, ASP439B, ASP67A, ASP67B, CYS369A, CYS369B, CYS398A, CYS398B, CYS80A, CYS80B, GLN88A, GLN88B, GLU409A, GLU409B, GLY308A, GLY308B, GLY376A, GLY376B, GLY378A, GLY378B, GLY404A, GLY404B, GLY406A, GLY406B, GLY82A, GLY82B, HIS377A, HIS377B, HIS379A, HIS379B, HIS432A, HIS432B, ILE359A, ILE359B, ILE399A, ILE399B, ILE403A, ILE403B, ILE420A, ILE420B, ILE431A, ILE431B, LEU309A, LEU309B, LEU362A, LEU362B, LEU366A, LEU366B, LEU372A, LEU372B, LEU373A, LEU373B, LEU374A, LEU374B, LEU375A, LEU375B, LEU388A, LEU388B, LEU389A, LEU389B, LEU417A, LEU417B, LEU423A, LEU423B, LEU426A, LEU426B, LEU438A, LEU438B, LEU66A, LEU66B, LEU85A, LEU85B, LEU92A, LEU92B, LYS221A, LYS221B, LYS382A, LYS382B, LYS408A, LYS408B, LYS433A, LYS433B, LYS62A, LYS62B, MET411A, MET411B, MET418A, MET418B, MET63A, MET63B, PHE360A, PHE360B, PHE380A, PHE380B, PHE392A, PHE392B, PHE395A, PHE395B, PHE414A, PHE414B, PHE81A, PHE81B, PHE84A, PHE84B, PRO364A, PRO364B, PRO435A, PRO435B, PRO437A, PRO437B, PRO441A, PRO68A, PRO68B, PRO83A, PRO83B, SER405A, SER405B, SER413A, SER413B, SER69B, THR361A, THR361B, THR368A, THR368B, THR391A, THR391B, THR416A, THR416B, THR421A, THR421B, TRP202A, TRP202B, TRP400A, TRP400B, TRP412A, TRP412B, TYR365A, TYR365B, TYR367A, TYR367B, TYR387A, TYR387B, TYR397A, TYR397B, TYR424A, TYR424B, TYR428A, TYR428B, TYR436A, TYR436B, TYR74B, TYR76A, TYR76B, TYR87A, TYR87B, VAL356B, VAL363A, VAL363B, VAL393A, VAL393B, VAL396A, VAL396B, VAL402A, VAL402B, VAL410A, VAL410B, VAL415A, VAL415B, VAL419A, VAL419B
• A-P: ARG79A, ASN102P, ASN31P, ASN434A, ASN61P, ASP100P, ASP33P, ASP439A, CYS80A, GLY101P, GLY104P, GLY105P, GLY376A, GLY378A, GLY82A, HIS377A, HIS379A, LEU374A, LEU375A, LEU99P, LYS433A, PHE81A, PRO435A, PRO437A, PRO83A, THR28P, THR30P, THR58P, TRP106P, TRP50P, TYR103P, TYR32P, TYR436A, TYR52P
• A-W: ARG193W, ARG222A, GLU192W, GLY381A
• A-S: ALA440A, ARG430A, ARG78A, ASN30S, ASN429A, ASN434A, ASN98S, ASP306A, ASP307A, ASP439A, ASP54S, GLN94S, GLU1S, GLY308A, GLY72S, HIS38S, HIS432A, ILE431A, LEU2S, LEU438A, LYS433A, LYS57S, PRO100S, PRO435A, PRO437A, PRO441A, PRO99S, SER26S, SER27S, SER28S, SER71S, SER96S, TRP95S, TYR36S, TYR428A, TYR436A, TYR53S, TYR97S, VAL29S, VAL3S
• B-P: ALA440B, ARG430B, ARG78B, ARG79B, ARG98P, ASN102P, ASN31P, ASN434B, ASP100P, ASP307B, ASP33P, ASP439B, ASP55P, GLN1P, GLY101P, GLY104P, GLY105P, GLY26P, GLY308B, GLY54P, GLY56P, GLY82B, HIS432B, ILE34P, ILE431B, ILE51P, LEU309B, LEU438B, LEU99P, LYS433B, PHE81B, PHE84B, PRO435B, PRO437B, PRO53P, PRO83B, SER57P, THR28P, THR30P, THR58P, TRP50P, TYR103P, TYR27P, TYR32P, TYR424B, TYR428B, TYR436B, TYR52P
• B-S: ARG79B, ASN30S, ASN98S, GLY376B, GLY378B, HIS377B, HIS379B, LEU374B, LEU375B, LEU66B, LYS382B, PHE380B, SER27S, SER28S, SER96S, TYR36S, TYR97S, VAL29S
• C-D: ALA370C, ALA370D, ALA371C, ALA371D, ALA401C, ALA401D, ALA407C, ALA407D, ALA422C, ALA422D, ALA425C, ALA425D, ALA440C, ALA75C, ALA75D, ALA77C, ALA77D, ARG384C, ARG384D, ARG430C, ARG430D, ARG78C, ARG78D, ARG79C, ARG79D, ASN427C, ASN427D, ASN429C, ASN429D, ASN434C, ASN434D, ASP307C, ASP307D, ASP439C, ASP439D, ASP67C, ASP67D, CYS369C, CYS369D, CYS398C, CYS398D, CYS80C, CYS80D, GLN88C, GLN88D, GLU409C, GLU409D, GLY308C, GLY308D, GLY376C, GLY376D, GLY378C, GLY378D, GLY381C, GLY404C, GLY404D, GLY406C, GLY406D, GLY82C, GLY82D, HIS377C, HIS377D, HIS379C, HIS379D, HIS432C, HIS432D, ILE359C, ILE359D, ILE390C, ILE399C, ILE399D, ILE403C, ILE403D, ILE420C, ILE420D, ILE431C, ILE431D, LEU309C, LEU309D, LEU362C, LEU362D, LEU366C, LEU366D, LEU372C, LEU372D, LEU373C, LEU373D, LEU374C, LEU374D, LEU375C, LEU375D, LEU388C, LEU388D, LEU389C, LEU389D, LEU417C, LEU417D, LEU423C, LEU423D, LEU426C, LEU426D, LEU438C, LEU438D, LEU66C, LEU66D, LEU85C, LEU85D, LEU92C, LEU92D, LYS221C, LYS221D, LYS408C, LYS408D, LYS433C, LYS433D, LYS62C, LYS62D, MET411C, MET411D, MET418C, MET418D, MET63C, MET63D, PHE360C, PHE360D, PHE380C, PHE380D, PHE392C, PHE392D, PHE395C, PHE395D, PHE414C, PHE414D, PHE81C, PHE81D, PHE84C, PHE84D, PRO364C, PRO364D, PRO435C, PRO435D, PRO437C, PRO437D, PRO441C, PRO68C, PRO68D, PRO83C, PRO83D, SER405C, SER405D, SER413C, SER413D, SER64C, SER65C, SER65D, SER69C, SER69D, THR391C, THR391D, THR416C, THR416D, THR421C, THR421D, TRP202C, TRP202D, TRP400C, TRP400D, TRP412C, TRP412D, TYR365C, TYR365D, TYR367C, TYR367D, TYR387C, TYR387D, TYR397C, TYR397D, TYR424C, TYR424D, TYR428C, TYR428D, TYR436C, TYR436D, TYR76C, TYR76D, TYR87C, TYR87D, VAL363C, VAL363D, VAL393C, VAL393D, VAL396C, VAL396D, VAL402C, VAL402D, VAL410C, VAL410D, VAL415C, VAL415D, VAL419C, VAL419D
• C-Q: ARG79C, ASN102Q, ASN31Q, ASN434C, ASN61Q, ASP100Q, ASP33Q, ASP439C, CYS80C, GLY101Q, GLY104Q, GLY105Q, GLY376C, GLY378C, GLY82C, HIS377C, HIS379C, LEU374C, LEU375C, LEU99Q, LYS433C, PHE81C, PRO435C, PRO437C, PRO83C, SER57Q, THR28Q, THR30Q, THR58Q, TRP106Q, TRP50Q, TYR103Q, TYR32Q, TYR436C, TYR52Q
• C-W: ALA440C, ARG430C, ARG78C, ASN30W, ASN429C, ASN434C, ASN98W, ASP306C, ASP307C, ASP439C, ASP54W, GLN94W, GLU1W, GLY308C, GLY72W, HIS38W, HIS432C, ILE431C, LEU2W, LEU438C, LYS433C, LYS57W, PRO100W, PRO435C, PRO437C, PRO441C, PRO99W, SER26W, SER27W, SER28W, SER71W, SER96W, THR101W, TRP95W, TYR36W, TYR424C, TYR428C, TYR436C, TYR53W, TYR97W, VAL29W, VAL3W
• D-Q: ARG430D, ARG78D, ARG98Q, ASN102Q, ASN31Q, ASN434D, ASP100Q, ASP307D, ASP33Q, ASP439D, ASP55Q, GLY101Q, GLY104Q, GLY105Q, GLY26Q, GLY308D, GLY54Q, GLY56Q, GLY82D, HIS432D, ILE34Q, ILE431D, ILE51Q, LEU309D, LEU438D, LEU99Q, LYS433D, PHE81D, PHE84D, PRO435D, PRO437D, PRO53Q, PRO83D, SER57Q, THR28Q, THR30Q, THR58Q, TRP106Q, TRP50Q, TYR103Q, TYR27Q, TYR32Q, TYR424D, TYR436D, TYR52Q
• D-W: ARG79D, ASN30W, ASN98W, ASP54W, GLY376D, GLY378D, HIS377D, HIS379D, LEU2W, LEU374D, LEU375D, LEU66D, PHE380D, SER27W, SER28W, SER96W, TYR36W, TYR436D, TYR53W, TYR97W, VAL29W
• Q-P: ALA16Q, ALA68Q, ASN162P, ASN203P, ASP214P, GLN82Q, GLU198P, GLY15Q, GLY164P, GLY66Q, ILE217P, LEU166P, LEU17Q, LEU70Q, LEU83Q, LEU86Q, LYS13Q, LYS19Q, LYS212P, LYS216P, LYS65Q, LYS67Q, MET81Q, PHE64Q, PRO14Q, PRO196P, PRO219P, SER120Q, SER163P, SER165P, SER167P, SER197P, SER84Q, SER85Q, THR160P, THR194P, THR199P, THR201P, THR87Q, TRP161P, TRP195P, VAL118Q, VAL12Q, VAL200P, VAL218P
• Q-W: ALA108Q, ALA132Q, ALA134W, ALA175Q, ALA59W, ALA97Q, ARG216W, ARG40Q, ARG50W, ARG98Q, ASN102Q, ASN141W, ASN142W, ASN166W, ASN215W, ASN35Q, ASN61Q, ASN98W, ASP100Q, ASP170W, ASP172W, ASP175W, ASP54W, CYS135Q, CYS138W, CYS147Q, CYS92W, CYS96Q, GLN112Q, GLN128W, GLN178Q, GLN1Q, GLN39Q, GLN41W, GLN42W, GLN43Q, GLN6Q, GLN6W, GLN93W, GLN94W, GLU127W, GLU1W, GLU46Q, GLU62Q, GLY101Q, GLY103W, GLY104Q, GLY104W, GLY105Q, GLY105W, GLY111Q, GLY113Q, GLY132W, GLY133W, GLY146Q, GLY163W, GLY169Q, GLY42Q, GLY44Q, GLY45W, GLY49Q, HIS171Q, HIS38W, ILE121W, ILE217Q, ILE48Q, ILE52W, LEU129W, LEU131Q, LEU140W, LEU145Q, LEU148Q, LEU165W, LEU177Q, LEU181Q, LEU184Q, LEU184W, LEU186W, LEU2W, LEU45Q, LEU58W, LEU99Q, LYS107W, LYS150Q, LYS174W, LYS212W, LYS215Q, LYS216Q, LYS38Q, LYS49W, LYS57W, LYS63Q, MET180W, MET37W, MET59Q, PHE102W, PHE107Q, PHE122W, PHE139W, PHE143W, PHE173Q, PHE214W, PHE95Q, PRO100W, PRO123W, PRO124W, PRO130Q, PRO133Q, PRO174Q, PRO41Q, PRO48W, PRO99W, SER120W, SER125W, SER126W, SER127Q, SER131W, SER135W, SER142Q, SER167Q, SER167W, SER168Q, SER179Q, SER179W, SER181W, SER182W, SER185Q, SER186Q, SER187Q, SER213W, SER44W, SER47W, SER60W, SER92Q, SER96W, THR101W, THR114Q, THR118W, THR130W, THR139Q, THR144Q, THR169W, THR172Q, THR177W, THR183Q, THR183W, THR185W, THR189Q, THR46W, THR55W, THR58Q, THR89W, TRP106Q, TRP110Q, TRP161Q, TRP168W, TRP36Q, TRP39W, TRP47Q, TRP50Q, TRP51W, TRP95W, TYR103Q, TYR109Q, TYR129Q, TYR178W, TYR191W, TYR36W, TYR40W, TYR53W, TYR60Q, TYR90W, TYR91W, VAL119W, VAL128Q, VAL134Q, VAL136W, VAL137W, VAL143Q, VAL149Q, VAL164W, VAL170Q, VAL176Q, VAL188Q, VAL2Q, VAL37Q, VAL93Q
• P-S: ALA108P, ALA132P, ALA134S, ALA175P, ALA59S, ALA97P, ARG216S, ARG40P, ARG50S, ARG98P, ASN102P, ASN141S, ASN142S, ASN166S, ASN215S, ASN35P, ASN61P, ASN98S, ASP100P, ASP170S, ASP172S, ASP175S, ASP54S, CYS135P, CYS138S, CYS147P, CYS92S, CYS96P, GLN112P, GLN128S, GLN178P, GLN1P, GLN39P, GLN41S, GLN42S, GLN43P, GLN6P, GLN6S, GLN93S, GLN94S, GLU127S, GLU1S, GLU46P, GLU62P, GLY103S, GLY104P, GLY104S, GLY105P, GLY105S, GLY111P, GLY113P, GLY132S, GLY133S, GLY136P, GLY146P, GLY163S, GLY169P, GLY42P, GLY44P, GLY45S, GLY49P, HIS171P, HIS38S, ILE121S, ILE217P, ILE48P, ILE52S, LEU129S, LEU131P, LEU140S, LEU145P, LEU148P, LEU165S, LEU177P, LEU181P, LEU184P, LEU184S, LEU186S, LEU2S, LEU45P, LEU99P, LYS107S, LYS150P, LYS174S, LYS212S, LYS215P, LYS216P, LYS38P, LYS49S, LYS57S, LYS63P, MET180S, MET37S, MET59P, PHE102S, PHE107P, PHE122S, PHE139S, PHE143S, PHE173P, PHE214S, PHE95P, PRO100S, PRO123S, PRO124S, PRO130P, PRO133P, PRO174P, PRO41P, PRO48S, PRO99S, SER120S, SER125S, SER126S, SER127P, SER131S, SER135S, SER142P, SER167P, SER167S, SER168P, SER179P, SER179S, SER181S, SER182S, SER185P, SER186P, SER187P, SER213S, SER44S, SER47S, SER60S, SER96S, THR101S, THR114P, THR118S, THR139P, THR144P, THR169S, THR172P, THR177S, THR183P, THR183S, THR185S, THR189P, THR46S, THR55S, THR58P, THR89S, TRP106P, TRP110P, TRP161P, TRP168S, TRP36P, TRP39S, TRP47P, TRP50P, TRP51S, TRP95S, TYR103P, TYR109P, TYR129P, TYR178S, TYR182P, TYR36S, TYR40S, TYR53S, TYR60P, TYR90S, TYR91S, VAL119S, VAL128P, VAL134P, VAL136S, VAL137S, VAL143P, VAL149P, VAL164S, VAL170P, VAL176P, VAL188P, VAL2P, VAL37P, VAL93P