3KTJ

structure of clpp in complex with adep2 in monoclinic crystal form

• Total interactions analyzed: 91
• Total true interactions: 21
• Strongest Interaction:
  • Chains: D-E
  • Int. Res.: 96
  • Norm. En. per Res.: -3.1854
• 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	-31.8517	-49.6748	-190.995	-272.5215	98	19	3	8722	3	23	25
A-G	-32.2426	-40.005	-176.458	-248.7056	97	15	4	8224	2	21	22
A-H	0.0	0.0	-8.726	-8.726	10	1	0	367	0	0	0
A-I	-13.2545	0.0	-13.7171	-26.9716	20	1	2	704	0	0	0
B-C	-32.8006	-47.9487	-183.486	-264.2353	99	17	5	8644	3	20	23
B-H	-9.8391	0.0	-11.5992	-21.4383	19	1	2	712	0	0	0
B-K	0.0	0.0	-6.1876	-6.1876	9	0	0	332	0	0	0
C-D	-30.0001	-40.311	-180.101	-250.4121	97	15	5	8316	2	19	21
C-K	-11.7511	0.0	-16.8228	-28.5739	21	3	2	768	0	0	0
C-L	0.0	0.0	-6.4126	-6.4126	9	0	0	328	0	0	0
D-E	-42.8243	-64.437	-198.536	-305.7973	96	11	4	8596	4	20	25
D-L	-14.9989	0.0	-12.429	-27.4279	21	1	2	689	0	0	0
D-M	0.0	0.0	-9.6159	-9.6159	10	0	0	372	0	0	0
E-F	-37.2002	-44.8427	-177.076	-259.119	97	15	3	8118	3	19	23
E-J	0.0	0.0	-5.2747	-5.2747	10	0	0	301	0	0	0
E-M	-8.3935	0.0	-13.2211	-21.6146	20	1	2	753	0	0	0
F-G	-34.9654	-35.7164	-180.421	-251.1027	99	13	4	8630	2	20	23
F-J	-17.7571	0.0	-13.4798	-31.2369	20	1	2	729	0	0	0
F-N	0.0	0.0	-6.6902	-6.6902	10	0	0	332	0	0	0
G-I	0.0	0.0	-6.9183	-6.9183	10	0	0	340	0	0	0
G-N	-14.7289	0.0	-12.5263	-27.2552	20	3	2	727	0	0	0

Interface residues

• A-B: ALA113B, ALA132A, ALA138A, ALA176B, ALA34B, ALA40A, ALA52A, ALA72A, ALA75A, ALA95B, ALA96B, ARG141A, ARG170B, ARG22B, ASN116B, ASN172B, ASN38A, ASN41A, ASN64B, ASP169B, ASP171B, ASP26B, ASP36A, ASP37A, ASP78A, CYS91B, GLN131A, GLN46A, GLN81A, GLU118B, GLU134A, GLU136A, GLU177B, GLU178B, GLU53A, GLY130A, GLY32B, GLY73A, GLY93B, HIS191B, ILE135A, ILE137A, ILE188B, ILE19B, ILE28B, ILE43A, ILE63B, ILE70A, ILE76A, ILE83A, ILE90B, ILE92B, LEU114B, LEU144A, LEU145A, LEU149A, LEU189B, LEU23B, LEU24A, LEU31B, LEU47A, LEU48A, LEU50A, LYS140A, LYS148A, LYS151A, LYS174B, LYS187B, LYS84A, MET120B, MET30B, MET74A, MET80A, MET94B, PHE101A, PHE173B, PHE49A, PHE82A, PRO115B, PRO66B, SER117B, SER175B, SER33B, SER42A, SER45A, SER65B, SER69A, THR133A, THR190B, THR71A, THR79A, TYR20B, TYR62B, TYR77A, VAL119B, VAL152A, VAL39A, VAL44A
• A-G: ALA113A, ALA132G, ALA138G, ALA176A, ALA34A, ALA40G, ALA52G, ALA72G, ALA75G, ALA95A, ALA96A, ARG141G, ARG170A, ARG22A, ASN116A, ASN172A, ASN38G, ASN41G, ASN64A, ASP169A, ASP171A, ASP18A, ASP26A, ASP36G, ASP37G, ASP78G, CYS91A, GLN131G, GLN46G, GLN81G, GLU118A, GLU134G, GLU136G, GLU178A, GLU53G, GLY32A, GLY73G, GLY93A, HIS191A, ILE135G, ILE137G, ILE188A, ILE19A, ILE28A, ILE43G, ILE63A, ILE70G, ILE76G, ILE83G, ILE90A, ILE92A, LEU114A, LEU125A, LEU144G, LEU145G, LEU149G, LEU189A, LEU23A, LEU24G, LEU31A, LEU47G, LEU48G, LEU50G, LYS140G, LYS148G, LYS174A, LYS84G, MET120A, MET30A, MET74G, MET80G, MET94A, PHE101G, PHE173A, PHE49G, PHE82G, PRO115A, PRO66A, SER117A, SER175A, SER33A, SER42G, SER45G, SER65A, SER69G, THR133G, THR190A, THR71G, THR79G, TYR112A, TYR20A, TYR62A, TYR77G, VAL119A, VAL152G, VAL39G, VAL44G
• A-H: ALA51A, ALA52A, ALA6H, ILE83A, LEU48A, LYS84A, PHE82A, PRO4H, PRO55A, SER3H
• A-I: ALA6I, ARG27A, ASP26A, GLU58A, HIS191A, ILE28A, ILE59A, ILE90A, LEU189A, LEU61A, LYS110A, LYS187A, PRO4I, SER3I, SER60A, SER88A, THR190A, THR89A, TYR112A, TYR62A
• B-C: ALA113C, ALA132B, ALA138B, ALA176C, ALA34C, ALA40B, ALA52B, ALA72B, ALA75B, ALA95C, ALA96C, ARG141B, ARG170C, ARG22C, ASN116C, ASN172C, ASN38B, ASN41B, ASN64C, ASP169C, ASP171C, ASP18C, ASP26C, ASP36B, ASP37B, ASP78B, CYS91C, GLN131B, GLN46B, GLN81B, GLU118C, GLU134B, GLU136B, GLU177C, GLU178C, GLU53B, GLY130B, GLY32C, GLY73B, GLY93C, HIS191C, ILE135B, ILE137B, ILE188C, ILE19C, ILE28C, ILE43B, ILE63C, ILE70B, ILE76B, ILE83B, ILE90C, ILE92C, LEU114C, LEU144B, LEU145B, LEU149B, LEU189C, LEU23C, LEU24B, LEU31C, LEU47B, LEU48B, LEU50B, LYS140B, LYS148B, LYS151B, LYS174C, LYS187C, LYS84B, MET120C, MET30C, MET74B, MET80B, MET94C, PHE101B, PHE173C, PHE49B, PHE82B, PRO115C, PRO66C, SER117C, SER175C, SER33C, SER42B, SER45B, SER65C, SER69B, THR133B, THR190C, THR71B, THR79B, TYR20C, TYR62C, TYR77B, VAL119C, VAL152B, VAL39B, VAL44B
• B-H: ALA6H, ARG27B, ASP26B, GLU58B, HIS191B, ILE28B, ILE59B, ILE90B, LEU189B, LEU61B, LYS110B, LYS187B, PRO4H, SER3H, SER60B, SER88B, THR89B, TYR112B, TYR62B
• B-K: ALA51B, ALA52B, ALA6K, ILE83B, LEU48B, LYS84B, PHE82B, PRO4K, SER3K
• C-D: ALA113D, ALA132C, ALA138C, ALA176D, ALA34D, ALA40C, ALA52C, ALA72C, ALA75C, ALA95D, ALA96D, ARG141C, ARG170D, ARG22D, ASN116D, ASN172D, ASN38C, ASN41C, ASN64D, ASP169D, ASP171D, ASP18D, ASP26D, ASP36C, ASP37C, ASP78C, CYS91D, GLN131C, GLN46C, GLN81C, GLU118D, GLU134C, GLU136C, GLU177D, GLU178D, GLU53C, GLY130C, GLY32D, GLY67D, GLY73C, GLY93D, HIS191D, ILE137C, ILE19D, ILE28D, ILE43C, ILE63D, ILE70C, ILE76C, ILE83C, ILE90D, ILE92D, LEU114D, LEU144C, LEU145C, LEU149C, LEU189D, LEU23D, LEU24C, LEU31D, LEU47C, LEU48C, LEU50C, LYS140C, LYS148C, LYS174D, LYS187D, LYS84C, MET120D, MET30D, MET74C, MET80C, MET94D, PHE101C, PHE173D, PHE49C, PHE82C, PRO115D, PRO66D, SER117D, SER175D, SER33D, SER42C, SER45C, SER65D, SER69C, THR133C, THR190D, THR71C, THR79C, TYR20D, TYR62D, TYR77C, VAL119D, VAL152C, VAL39C, VAL44C
• C-K: ALA6K, ARG27C, ASP26C, GLU58C, HIS191C, ILE28C, ILE59C, ILE90C, LEU189C, LEU23C, LEU61C, LYS110C, LYS187C, PRO4K, SER3K, SER60C, SER88C, THR190C, THR89C, TYR112C, TYR62C
• C-L: ALA51C, ALA52C, ALA6L, ILE83C, LEU48C, LYS84C, PHE82C, PRO4L, SER3L
• D-E: ALA113E, ALA132D, ALA138D, ALA176E, ALA34E, ALA40D, ALA52D, ALA72D, ALA75D, ALA95E, ALA96E, ARG141D, ARG170E, ARG22E, ASN116E, ASN172E, ASN38D, ASN41D, ASN64E, ASP169E, ASP171E, ASP26E, ASP36D, ASP37D, ASP78D, CYS91E, GLN131D, GLN46D, GLN81D, GLU118E, GLU134D, GLU136D, GLU178E, GLU53D, GLY130D, GLY32E, GLY73D, GLY93E, HIS191E, ILE135D, ILE137D, ILE188E, ILE19E, ILE28E, ILE43D, ILE63E, ILE70D, ILE76D, ILE83D, ILE90E, ILE92E, LEU114E, LEU144D, LEU145D, LEU149D, LEU189E, LEU23E, LEU24D, LEU31E, LEU47D, LEU48D, LEU50D, LYS140D, LYS148D, LYS151D, LYS174E, LYS84D, MET120E, MET30E, MET74D, MET80D, MET94E, PHE101D, PHE173E, PHE49D, PHE82D, PRO115E, PRO66E, SER117E, SER175E, SER33E, SER42D, SER45D, SER65E, SER69D, THR133D, THR190E, THR71D, THR79D, TYR20E, TYR62E, TYR77D, VAL119E, VAL152D, VAL39D, VAL44D
• D-L: ALA6L, ARG27D, ASP26D, GLU58D, HIS191D, ILE28D, ILE59D, ILE90D, LEU189D, LEU23D, LEU61D, LYS110D, LYS187D, PRO4L, SER3L, SER60D, SER88D, THR190D, THR89D, TYR112D, TYR62D
• D-M: ALA51D, ALA52D, ALA6M, ILE83D, LEU48D, LYS84D, PHE82D, PRO4M, PRO55D, SER3M
• E-F: ALA113F, ALA132E, ALA138E, ALA176F, ALA34F, ALA40E, ALA52E, ALA72E, ALA75E, ALA95F, ALA96F, ARG141E, ARG170F, ARG22F, ASN116F, ASN172F, ASN38E, ASN41E, ASN64F, ASP169F, ASP171F, ASP26F, ASP36E, ASP37E, ASP78E, CYS91F, GLN131E, GLN46E, GLN81E, GLU118F, GLU134E, GLU136E, GLU178F, GLU53E, GLY130E, GLY32F, GLY73E, GLY93F, HIS191F, ILE135E, ILE137E, ILE188F, ILE19F, ILE28F, ILE43E, ILE63F, ILE70E, ILE76E, ILE83E, ILE90F, ILE92F, LEU114F, LEU144E, LEU145E, LEU149E, LEU189F, LEU23F, LEU24E, LEU31F, LEU47E, LEU48E, LEU50E, LYS140E, LYS148E, LYS174F, LYS187F, LYS84E, MET120F, MET30F, MET74E, MET80E, MET94F, PHE101E, PHE173F, PHE49E, PHE82E, PRO115F, PRO66F, SER117F, SER175F, SER33F, SER42E, SER45E, SER65F, SER69E, THR133E, THR190F, THR71E, THR79E, TYR112F, TYR20F, TYR62F, TYR77E, VAL119F, VAL152E, VAL39E, VAL44E
• E-J: ALA51E, ALA52E, ALA6J, ILE83E, LEU48E, LYS84E, PHE82E, PRO4J, PRO55E, SER3J
• E-M: ALA6M, ARG27E, ASP26E, GLU58E, HIS191E, ILE28E, ILE59E, ILE90E, LEU189E, LEU61E, LYS110E, LYS187E, PRO4M, SER3M, SER60E, SER88E, THR190E, THR89E, TYR112E, TYR62E
• F-G: ALA113G, ALA132F, ALA138F, ALA176G, ALA34G, ALA40F, ALA52F, ALA72F, ALA75F, ALA95G, ALA96G, ARG141F, ARG170G, ARG22G, ASN116G, ASN172G, ASN38F, ASN41F, ASN64G, ASP169G, ASP171G, ASP26G, ASP36F, ASP37F, ASP78F, CYS91G, GLN131F, GLN46F, GLN81F, GLU118G, GLU134F, GLU136F, GLU177G, GLU178G, GLU53F, GLY32G, GLY73F, GLY93G, HIS122G, HIS191G, ILE137F, ILE142F, ILE188G, ILE19G, ILE28G, ILE43F, ILE63G, ILE70F, ILE76F, ILE83F, ILE90G, ILE92G, LEU114G, LEU144F, LEU145F, LEU149F, LEU189G, LEU23G, LEU24F, LEU31G, LEU47F, LEU48F, LEU50F, LYS140F, LYS148F, LYS151F, LYS174G, LYS187G, LYS25G, LYS84F, MET120G, MET30G, MET74F, MET80F, MET94G, PHE101F, PHE173G, PHE49F, PHE82F, PRO115G, PRO66G, SER117G, SER175G, SER33G, SER42F, SER45F, SER65G, SER69F, THR133F, THR190G, THR71F, THR79F, TYR20G, TYR62G, TYR77F, VAL119G, VAL152F, VAL39F, VAL44F
• F-J: ALA6J, ARG27F, ASP26F, GLU58F, HIS191F, ILE28F, ILE59F, ILE90F, LEU189F, LEU61F, LYS110F, LYS187F, PRO4J, SER3J, SER60F, SER88F, THR190F, THR89F, TYR112F, TYR62F
• F-N: ALA51F, ALA52F, ALA6N, ILE83F, LEU48F, LYS84F, PHE82F, PRO4N, PRO55F, SER3N
• G-I: ALA51G, ALA52G, ALA6I, ILE83G, LEU48G, LYS84G, PHE82G, PRO4I, PRO55G, SER3I
• G-N: ALA6N, ARG27G, ASP26G, GLU58G, HIS191G, ILE28G, ILE59G, ILE90G, LEU189G, LEU61G, LYS110G, LYS187G, PRO4N, SER3N, SER60G, SER88G, THR190G, THR89G, TYR112G, TYR62G