3H8G

bestatin complex structure of leucine aminopeptidase from pseudomonas putida

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: F-D
  • Int. Res.: 112
  • Norm. En. per Res.: -4.4818
• Hub Node: F(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
F-A	-62.1535	-17.7872	-287.18	-367.1207	105	9	5	11006	1	24	21
F-B	-76.0577	-56.448	-120.746	-253.2517	67	10	1	4619	4	14	15
F-C	-55.8236	-15.24	-288.913	-359.9766	105	8	5	11027	1	24	21
F-D	-46.2569	-114.9481	-340.756	-501.961	112	9	8	12261	6	38	16
A-C	-52.714	-17.4294	-284.71	-354.8533	106	10	5	11018	1	24	21
A-D	-57.5366	-56.35	-126.063	-239.9496	68	10	1	4782	4	16	16
A-E	-41.2297	-114.4864	-339.018	-494.7341	112	7	8	12163	6	38	18
B-C	-49.4194	-111.6325	-333.284	-494.3359	112	13	8	12089	6	40	17
B-D	-68.2731	-17.3104	-292.314	-377.8975	106	10	5	11088	1	24	21
B-E	-70.2134	-16.0297	-284.028	-370.2712	107	10	5	10974	1	24	21
C-E	-58.3006	-58.49	-128.2	-244.9906	66	6	1	4605	4	16	15
D-E	-54.2631	-15.886	-288.747	-358.8961	105	10	5	11040	1	24	21

Interface residues

• F-A: ALA236F, ALA282A, ALA328A, ALA328F, ALA432F, ALA479A, ARG143A, ARG187A, ARG330F, ASN191A, ASN195A, ASN322A, ASN347F, ASP142A, ASP188A, ASP242A, ASP272A, ASP285A, ASP333F, ASP349F, ASP428F, ASP433F, ASP476A, CYS197A, GLN147A, GLN239A, GLN239F, GLN243A, GLN341F, GLU286A, GLU321A, GLU344F, GLY190A, GLY232F, GLY240A, GLY240F, GLY274A, GLY275A, GLY275F, GLY281A, GLY283A, GLY326A, GLY326F, GLY327A, GLY327F, GLY332F, GLY340F, GLY435F, GLY473A, GLY474A, GLY478A, HIS198A, ILE276A, ILE276F, ILE334F, ILE345F, ILE437F, ILE471A, LEU192A, LEU196A, LEU278A, LEU278F, LEU346F, LYS145A, LYS148A, LYS279A, LYS279F, LYS288A, LYS475A, LYS477A, MET284A, MET287A, MET323A, MET323F, MET434F, PHE141A, PHE144A, PHE271A, PHE431F, PRO193A, PRO194A, PRO280A, PRO324A, PRO324F, PRO331F, PRO430F, SER146A, SER241A, SER277F, SER325A, SER325F, SER339F, SER429F, SER472A, THR270A, THR273A, THR329F, THR336F, THR342F, THR348F, TRP470A, TYR139A, TYR289A, VAL335F, VAL343F
• F-B: ALA153B, ALA153F, ALA16B, ALA16F, ALA42B, ALA42F, ALA45B, ALA45F, ALA53B, ALA53F, ALA70F, ARG26B, ARG49B, ARG49F, ARG72B, ARG72F, ASN104B, ASN104F, ASN64B, ASN64F, ASP51B, ASP51F, GLN147B, GLN147F, GLN58B, GLN58F, GLN63B, GLN63F, GLU150B, GLU150F, GLU71B, GLU71F, GLY102B, GLY102F, GLY105B, GLY105F, GLY50B, GLY50F, LEU103B, LEU103F, LEU47B, LEU47F, LEU52B, LEU52F, LEU60B, LEU60F, LEU61B, LEU61F, LEU62B, LEU62F, LEU65B, LEU65F, LYS48B, LYS48F, LYS55B, LYS55F, LYS80B, LYS80F, THR17B, THR17F, THR59B, THR59F, VAL46B, VAL46F, VAL73F, VAL99B, VAL99F
• F-C: ALA236C, ALA282F, ALA328C, ALA328F, ALA432C, ALA479F, ARG143F, ARG187F, ARG330C, ASN191F, ASN195F, ASN322F, ASN347C, ASP142F, ASP188F, ASP242F, ASP272F, ASP285F, ASP333C, ASP349C, ASP428C, ASP433C, ASP476F, CYS197F, GLN147F, GLN239C, GLN239F, GLN243F, GLN341C, GLU286F, GLU321F, GLU344C, GLY190F, GLY232C, GLY240C, GLY240F, GLY274F, GLY275C, GLY275F, GLY281F, GLY283F, GLY326C, GLY326F, GLY327C, GLY327F, GLY332C, GLY340C, GLY435C, GLY473F, GLY474F, GLY478F, HIS198F, ILE276C, ILE276F, ILE334C, ILE345C, ILE437C, ILE471F, LEU192F, LEU196F, LEU278C, LEU278F, LEU346C, LYS145F, LYS148F, LYS279C, LYS279F, LYS288F, LYS475F, LYS477F, MET284F, MET287F, MET323C, MET323F, MET434C, PHE141F, PHE144F, PHE271F, PHE431C, PRO193F, PRO194F, PRO280F, PRO324C, PRO324F, PRO331C, PRO430C, SER146F, SER241F, SER277C, SER325C, SER325F, SER339C, SER429C, SER472F, THR270F, THR273F, THR329C, THR336C, THR342C, THR348C, TRP470F, TYR139F, TYR289F, VAL335C, VAL343C
• F-D: ALA380D, ALA380F, ALA384D, ALA384F, ALA414D, ALA414F, ALA442D, ALA442F, ALA466D, ALA466F, ARG413D, ARG413F, ARG482D, ARG482F, ARG87D, ARG87F, ASP397D, ASP397F, ASP411D, ASP411F, ASP421D, ASP421F, ASP86D, ASP86F, CYS381D, CYS381F, GLN416D, GLN416F, GLN424D, GLN424F, GLN426D, GLN426F, GLU286D, GLU286F, GLU422D, GLU422F, GLU425D, GLU425F, GLY379D, GLY379F, GLY386D, GLY386F, GLY439D, GLY439F, GLY443D, GLY443F, GLY467D, GLY467F, GLY473D, GLY473F, GLY85D, GLY85F, HIS388D, HIS388F, ILE382D, ILE382F, ILE445D, ILE445F, ILE471D, ILE471F, LEU385D, LEU385F, LEU392D, LEU392F, LEU404D, LEU404F, LEU417D, LEU417F, LEU419D, LEU419F, LYS408D, LYS408F, LYS441D, LYS441F, LYS91D, LYS91F, MET393D, MET393F, PHE420D, PHE420F, PRO418D, PRO418F, PRO440D, PRO440F, SER387D, SER387F, SER472D, SER472F, THR378D, THR378F, THR389D, THR389F, THR390D, THR390F, THR444D, THR444F, THR446D, THR446F, THR468D, THR468F, THR88D, THR88F, TRP415D, TRP415F, TRP470D, TRP470F, TYR423D, TYR423F, VAL383D, VAL383F, VAL400D, VAL400F
• A-C: ALA236A, ALA282C, ALA328A, ALA328C, ALA432A, ALA479C, ARG143C, ARG187C, ARG330A, ARG453A, ASN191C, ASN195C, ASN322C, ASN347A, ASP142C, ASP242C, ASP272C, ASP285C, ASP333A, ASP349A, ASP428A, ASP433A, ASP476C, CYS197C, GLN147C, GLN239A, GLN239C, GLN243C, GLN341A, GLU286C, GLU321C, GLU344A, GLU425A, GLY190C, GLY232A, GLY240A, GLY240C, GLY274C, GLY275A, GLY275C, GLY281C, GLY283C, GLY326A, GLY326C, GLY327A, GLY327C, GLY332A, GLY340A, GLY435A, GLY473C, GLY474C, GLY478C, HIS198C, ILE276A, ILE276C, ILE334A, ILE345A, ILE437A, ILE471C, LEU192C, LEU196C, LEU278A, LEU278C, LEU346A, LYS145C, LYS148C, LYS279A, LYS279C, LYS288C, LYS475C, LYS477C, MET284C, MET287C, MET323A, MET323C, MET434A, PHE141C, PHE144C, PHE271C, PHE431A, PRO193C, PRO194C, PRO280C, PRO324A, PRO324C, PRO331A, PRO430A, SER146C, SER241C, SER277A, SER325A, SER325C, SER339A, SER429A, SER472C, THR270C, THR273C, THR329A, THR336A, THR342A, THR348A, TRP470C, TYR139C, TYR289C, VAL335A, VAL343A
• A-D: ALA153A, ALA153D, ALA16A, ALA16D, ALA45A, ALA45D, ALA53A, ALA53D, ALA70A, ARG26A, ARG26D, ARG49A, ARG49D, ARG72A, ARG72D, ASN104A, ASN104D, ASN64A, ASN64D, ASP51A, ASP51D, GLN147A, GLN147D, GLN58A, GLN58D, GLN63A, GLN63D, GLU150A, GLU150D, GLU71A, GLU71D, GLY102A, GLY102D, GLY105A, GLY105D, GLY50A, GLY50D, LEU103A, LEU103D, LEU47A, LEU47D, LEU52A, LEU52D, LEU60A, LEU60D, LEU61A, LEU61D, LEU62A, LEU62D, LEU65A, LEU65D, LYS475A, LYS475D, LYS48A, LYS48D, LYS55A, LYS55D, LYS80A, LYS80D, THR17A, THR17D, THR59A, THR59D, VAL46A, VAL46D, VAL73A, VAL99A, VAL99D
• A-E: ALA380A, ALA380E, ALA384A, ALA384E, ALA414A, ALA414E, ALA442A, ALA442E, ALA466A, ALA466E, ARG413A, ARG413E, ARG482A, ARG482E, ARG87A, ARG87E, ASP397A, ASP397E, ASP411A, ASP411E, ASP421A, ASP421E, ASP86A, ASP86E, CYS381A, CYS381E, GLN416A, GLN416E, GLN424A, GLN424E, GLN426A, GLN426E, GLU286A, GLU286E, GLU422A, GLU422E, GLU425A, GLU425E, GLY379A, GLY379E, GLY386A, GLY386E, GLY439A, GLY439E, GLY443A, GLY443E, GLY467A, GLY467E, GLY473A, GLY473E, GLY85A, GLY85E, HIS388A, HIS388E, ILE382A, ILE382E, ILE445A, ILE445E, ILE471A, ILE471E, LEU385A, LEU385E, LEU392A, LEU392E, LEU404A, LEU404E, LEU417A, LEU417E, LEU419A, LEU419E, LYS408A, LYS408E, LYS441A, LYS441E, LYS91A, LYS91E, MET393A, MET393E, PHE420A, PHE420E, PRO418A, PRO418E, PRO440A, PRO440E, SER387A, SER387E, SER472A, SER472E, THR378A, THR378E, THR389A, THR389E, THR390A, THR390E, THR444A, THR444E, THR446A, THR446E, THR468A, THR468E, THR88A, THR88E, TRP415A, TRP415E, TRP470A, TRP470E, TYR423A, TYR423E, VAL383A, VAL383E, VAL400A, VAL400E
• B-C: ALA380B, ALA380C, ALA384B, ALA384C, ALA414B, ALA414C, ALA442B, ALA442C, ALA466B, ALA466C, ARG413B, ARG413C, ARG482B, ARG482C, ARG87B, ARG87C, ASP397B, ASP397C, ASP411B, ASP411C, ASP421B, ASP421C, ASP86B, ASP86C, CYS381B, CYS381C, GLN416B, GLN416C, GLN424B, GLN424C, GLN426B, GLN426C, GLU286B, GLU286C, GLU422B, GLU422C, GLU425B, GLU425C, GLY379B, GLY379C, GLY386B, GLY386C, GLY439B, GLY439C, GLY443B, GLY443C, GLY467B, GLY467C, GLY473B, GLY473C, GLY85B, GLY85C, HIS388B, HIS388C, ILE382B, ILE382C, ILE445B, ILE445C, ILE471B, ILE471C, LEU385B, LEU385C, LEU392B, LEU392C, LEU404B, LEU404C, LEU417B, LEU417C, LEU419B, LEU419C, LYS408B, LYS408C, LYS441B, LYS441C, LYS91B, LYS91C, MET393B, MET393C, PHE420B, PHE420C, PRO418B, PRO418C, PRO440B, PRO440C, SER387B, SER387C, SER472B, SER472C, THR378B, THR378C, THR389B, THR389C, THR390B, THR390C, THR444B, THR444C, THR446B, THR446C, THR468B, THR468C, THR88B, THR88C, TRP415B, TRP415C, TRP470B, TRP470C, TYR423B, TYR423C, VAL383B, VAL383C, VAL400B, VAL400C
• B-D: ALA236D, ALA282B, ALA328B, ALA328D, ALA432D, ALA479B, ARG143B, ARG187B, ARG330D, ASN191B, ASN195B, ASN322B, ASN347D, ASP142B, ASP188B, ASP242B, ASP272B, ASP285B, ASP333D, ASP349D, ASP428D, ASP433D, ASP476B, CYS197B, GLN147B, GLN239B, GLN239D, GLN243B, GLN341D, GLU286B, GLU321B, GLU344D, GLY190B, GLY232D, GLY240B, GLY240D, GLY274B, GLY275B, GLY275D, GLY281B, GLY283B, GLY326B, GLY326D, GLY327B, GLY327D, GLY332D, GLY340D, GLY435D, GLY473B, GLY474B, GLY478B, HIS198B, ILE276B, ILE276D, ILE334D, ILE345D, ILE437D, ILE471B, LEU192B, LEU196B, LEU278B, LEU278D, LEU346D, LYS145B, LYS148B, LYS279B, LYS279D, LYS288B, LYS475B, LYS477B, MET284B, MET287B, MET323B, MET323D, MET434D, PHE141B, PHE144B, PHE271B, PHE431D, PRO193B, PRO194B, PRO280B, PRO324B, PRO324D, PRO331D, PRO430D, SER146B, SER241B, SER277D, SER325B, SER325D, SER339D, SER429D, SER472B, THR270B, THR273B, THR329D, THR336D, THR337D, THR342D, THR348D, TRP470B, TYR139B, TYR289B, VAL335D, VAL343D
• B-E: ALA236B, ALA282E, ALA328B, ALA328E, ALA432B, ALA479E, ARG143E, ARG187E, ARG330B, ASN191E, ASN195E, ASN322E, ASN347B, ASP142E, ASP188E, ASP242E, ASP272E, ASP285E, ASP333B, ASP349B, ASP428B, ASP433B, ASP476E, CYS197E, GLN147E, GLN239B, GLN239E, GLN243E, GLN341B, GLU286E, GLU321E, GLU344B, GLY190E, GLY232B, GLY240B, GLY240E, GLY274E, GLY275B, GLY275E, GLY281E, GLY283E, GLY326B, GLY326E, GLY327B, GLY327E, GLY332B, GLY340B, GLY435B, GLY473E, GLY474E, GLY478E, HIS198E, ILE276B, ILE276E, ILE334B, ILE345B, ILE437B, ILE471E, LEU192E, LEU196E, LEU278B, LEU278E, LEU346B, LYS145E, LYS148E, LYS279B, LYS279E, LYS288E, LYS475E, LYS477E, MET284E, MET287E, MET323B, MET323E, MET434B, PHE141E, PHE144E, PHE271E, PHE431B, PRO193E, PRO194E, PRO199E, PRO280E, PRO324B, PRO324E, PRO331B, PRO430B, SER146E, SER241E, SER277B, SER325B, SER325E, SER339B, SER429B, SER472E, THR270E, THR273E, THR329B, THR336B, THR337B, THR342B, THR348B, TRP470E, TYR139E, TYR289E, VAL335B, VAL343B
• C-E: ALA153C, ALA153E, ALA16C, ALA16E, ALA42C, ALA45C, ALA45E, ALA53C, ALA53E, ARG26C, ARG26E, ARG49C, ARG49E, ARG72C, ARG72E, ASN104C, ASN104E, ASN64C, ASN64E, ASP51C, ASP51E, GLN147C, GLN147E, GLN58C, GLN58E, GLN63C, GLN63E, GLU150C, GLU150E, GLU71C, GLU71E, GLY102C, GLY102E, GLY105C, GLY105E, GLY50C, GLY50E, LEU103C, LEU103E, LEU47C, LEU47E, LEU52C, LEU52E, LEU60C, LEU60E, LEU61C, LEU61E, LEU62C, LEU62E, LEU65C, LEU65E, LYS475C, LYS475E, LYS48C, LYS48E, LYS55C, LYS55E, LYS91E, THR17C, THR17E, THR59C, THR59E, VAL46C, VAL46E, VAL99C, VAL99E
• D-E: ALA236E, ALA282D, ALA328D, ALA328E, ALA432E, ALA479D, ARG143D, ARG187D, ARG330E, ASN191D, ASN195D, ASN322D, ASN347E, ASP142D, ASP188D, ASP242D, ASP272D, ASP285D, ASP333E, ASP349E, ASP428E, ASP433E, ASP476D, CYS197D, GLN147D, GLN239D, GLN239E, GLN243D, GLN341E, GLU286D, GLU321D, GLU344E, GLY190D, GLY232E, GLY240D, GLY240E, GLY274D, GLY275D, GLY275E, GLY281D, GLY283D, GLY326D, GLY326E, GLY327D, GLY327E, GLY332E, GLY340E, GLY435E, GLY473D, GLY474D, GLY478D, HIS198D, ILE276D, ILE276E, ILE334E, ILE345E, ILE437E, ILE471D, LEU192D, LEU196D, LEU278D, LEU278E, LEU346E, LYS145D, LYS148D, LYS279D, LYS279E, LYS288D, LYS475D, LYS477D, MET284D, MET287D, MET323D, MET323E, MET434E, PHE141D, PHE144D, PHE271D, PHE431E, PRO193D, PRO194D, PRO280D, PRO324D, PRO324E, PRO331E, PRO430E, SER146D, SER241D, SER277E, SER325D, SER325E, SER339E, SER429E, SER472D, THR270D, THR273D, THR329E, THR336E, THR342E, THR348E, TRP470D, TYR139D, TYR289D, VAL335E, VAL343E