2OFW

crystal structure of the apsk domain of human papss1 complexed with 2 aps molecules

• Total interactions analyzed: 28
• Total true interactions: 14
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 194
  • Norm. En. per Res.: -4.4619
• Hub Node: A(3)

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	-67.5991	-40.3511	-478.465	-586.4152	155	21	14	20120	4	38	39
A-C	0.0	2.6331	-37.578	-34.9449	40	0	0	1796	0	26	23
A-D	-2.167	4.5141	-39.9761	-37.629	43	0	1	1995	0	3	17
B-D	0.0	1.204	-33.4911	-32.2871	41	0	0	1732	0	27	21
C-D	-72.0577	-89.6569	-721.127	-882.8416	199	32	15	27773	9	54	53
C-E	-4.7616	0.0	-16.9427	-21.7043	13	0	0	634	0	0	2
C-F	-12.9727	-4.8293	-79.482	-97.284	45	2	3	3336	0	14	19
D-E	0.0	0.0	-0.0063	-0.0063	4	0	0	8	0	0	0
D-F	-4.6986	0.0	-8.4816	-13.1803	16	1	0	424	0	13	9
E-F	-82.9829	-115.8605	-666.769	-865.6124	194	29	14	26524	8	49	45
E-G	-5.3399	-8.622	-31.8771	-45.839	43	5	0	1838	0	25	21
F-G	0.0	7.3326	-38.2033	-30.8707	41	3	1	2019	0	3	17
F-H	0.0	3.8929	-43.7496	-39.8567	42	0	0	2064	1	26	21
G-H	-48.6451	-59.2079	-497.788	-605.6409	158	22	13	20337	7	38	39

Interface residues

• A-B: ALA114A, ALA114B, ALA117A, ALA117B, ALA121A, ALA121B, ALA123A, ALA123B, ALA177B, ALA32A, ALA71A, ALA71B, ARG111A, ARG111B, ARG112A, ARG112B, ARG37A, ARG37B, ARG40A, ARG40B, ARG47A, ARG47B, ARG92A, ARG92B, ASN109B, ASN141A, ASN141B, ASN27A, ASN38A, ASN38B, ASN90A, ASN90B, ASN96A, ASN96B, ASN98A, ASN98B, ASP122A, ASP122B, ASP87A, ASP87B, ASP89B, CYS127A, CYS78A, CYS78B, CYS83A, CYS83B, GLN31A, GLN42A, GLN42B, GLN93A, GLN93B, GLU108A, GLU108B, GLU115A, GLU115B, GLU181B, GLU73A, GLU73B, GLU74A, GLU74B, GLY100B, GLY124A, GLY124B, GLY41A, GLY41B, GLY45A, GLY45B, GLY48A, GLY48B, GLY80A, GLY80B, GLY88B, GLY94A, GLY94B, HIS33A, HIS34A, HIS79A, HIS79B, ILE113A, ILE113B, ILE128B, ILE145A, ILE145B, ILE182B, ILE81A, ILE81B, ILE91A, ILE91B, LEU119A, LEU119B, LEU125A, LEU125B, LEU151A, LEU151B, LEU173B, LEU72A, LEU72B, LEU76A, LEU76B, LEU86A, LEU86B, LEU95A, LEU95B, LEU99A, LEU99B, LYS118A, LYS118B, LYS171B, LYS176B, LYS183B, LYS39A, LYS39B, LYS97A, LYS97B, MET70A, MET70B, PHE101B, PHE120A, PHE120B, PHE131A, PHE185B, PHE50A, PHE50B, PRO82A, PRO82B, SER130B, SER36A, SER36B, SER69A, SER69B, THR29A, THR46A, THR46B, THR66B, THR67B, THR85A, THR85B, TYR30A, TYR75A, TYR75B, TYR84A, TYR84B, VAL116A, VAL116B, VAL170B, VAL209B, VAL28A, VAL35A, VAL35B, VAL43A, VAL43B, VAL44A, VAL44B, VAL77A, VAL77B
• A-C: ALA149A, ALA197A, ALA71C, ARG143A, ARG168C, ARG223A, ARG37A, ASN140A, ASN210C, ASN38A, ASP169C, GLN144A, GLN167C, GLN42A, GLU147A, GLU181C, GLU196A, GLU199A, GLU222A, GLU74C, GLY148A, GLY172C, HIS146A, ILE145A, LEU151A, LEU173C, LYS171C, LYS175C, LYS176C, LYS39A, MET70C, PHE153A, PRO152A, PRO198A, SER150A, SER36A, THR66C, THR67C, VAL170C, VAL209C
• A-D: ALA149A, ALA149D, ALA32A, ALA32D, ARG37A, ARG37D, ARG40A, ARG40D, ASN27A, ASN27D, ASN38A, ASN38D, ASP122A, ASP122D, GLN144A, GLN144D, GLN31A, GLN31D, GLU147A, GLU147D, GLY148A, GLY148D, HIS33A, HIS33D, HIS34A, HIS34D, ILE145A, ILE145D, LYS118D, LYS39A, LYS39D, SER150A, SER150D, SER36A, SER36D, THR29A, THR29D, TYR30A, TYR30D, VAL28A, VAL28D, VAL35A, VAL35D
• B-D: ALA149D, ALA197D, ALA71B, ARG143D, ARG168B, ARG223D, ASN140D, ASN141D, ASN210B, ASN38D, ASP169B, ASP89B, GLN144D, GLN167B, GLU147D, GLU181B, GLU196D, GLU199D, GLU222D, GLU74B, GLY148D, GLY172B, HIS146D, ILE182B, LEU151D, LEU173B, LYS171B, LYS175B, LYS176B, LYS39D, MET70B, PHE153D, PRO152D, PRO198D, SER150D, SER36D, THR66B, THR67B, VAL170B, VAL209B, VAL35D
• C-D: ALA114C, ALA114D, ALA117C, ALA117D, ALA121C, ALA121D, ALA123C, ALA123D, ALA177C, ALA177D, ALA25C, ALA25D, ALA32C, ALA32D, ALA71C, ALA71D, ARG111C, ARG111D, ARG112C, ARG112D, ARG24C, ARG24D, ARG37C, ARG37D, ARG40C, ARG40D, ARG47C, ARG47D, ARG92C, ARG92D, ASN109C, ASN109D, ASN141C, ASN141D, ASN27C, ASN27D, ASN38C, ASN38D, ASN90C, ASN90D, ASN96C, ASN96D, ASN98C, ASN98D, ASP105C, ASP105D, ASP122C, ASP122D, ASP87C, ASP87D, ASP89C, ASP89D, CYS127C, CYS78C, CYS78D, CYS83C, CYS83D, GLN31C, GLN31D, GLN42C, GLN42D, GLN93C, GLN93D, GLU107C, GLU108C, GLU108D, GLU115C, GLU115D, GLU181C, GLU181D, GLU73C, GLU73D, GLU74C, GLU74D, GLY100C, GLY100D, GLY124C, GLY124D, GLY41C, GLY41D, GLY45C, GLY45D, GLY48C, GLY62C, GLY62D, GLY64D, GLY80C, GLY80D, GLY88C, GLY88D, GLY94C, GLY94D, HIS33C, HIS33D, HIS34C, HIS34D, HIS79C, HIS79D, ILE113C, ILE113D, ILE128C, ILE128D, ILE145C, ILE145D, ILE182C, ILE182D, ILE81C, ILE81D, ILE91C, ILE91D, LEU119C, LEU119D, LEU125C, LEU125D, LEU151C, LEU151D, LEU173C, LEU173D, LEU72C, LEU72D, LEU76C, LEU76D, LEU86C, LEU86D, LEU95C, LEU95D, LEU99C, LEU99D, LYS118C, LYS118D, LYS171C, LYS171D, LYS176C, LYS176D, LYS183C, LYS183D, LYS39C, LYS39D, LYS97C, LYS97D, MET70C, MET70D, PHE101C, PHE101D, PHE120C, PHE120D, PHE131C, PHE131D, PHE185C, PHE185D, PHE50C, PHE50D, PRO82C, PRO82D, SER102C, SER130C, SER130D, SER36C, SER36D, SER69C, SER69D, THR26C, THR26D, THR29C, THR29D, THR46C, THR46D, THR66C, THR66D, THR67C, THR67D, THR85C, THR85D, TYR30C, TYR30D, TYR75C, TYR75D, TYR84C, TYR84D, VAL116C, VAL116D, VAL170C, VAL170D, VAL209C, VAL209D, VAL213C, VAL213D, VAL28C, VAL28D, VAL35C, VAL35D, VAL43C, VAL43D, VAL44C, VAL44D, VAL68C, VAL68D, VAL77C, VAL77D
• C-E: ALA149C, ALA25E, ARG143C, ASN27E, GLN144C, GLU147C, GLY148C, HIS146C, ILE145C, LYS118C, SER150C, THR26E, VAL28E
• C-F: ALA149C, ALA177F, ALA179F, ALA32C, ARG168F, ARG178F, ARG37C, ARG40C, ASN140C, ASN27C, ASN38C, ASN98F, ASP122C, ASP169F, GLN137C, GLN144C, GLN167F, GLN31C, GLU147C, GLU166F, GLU181F, GLY148C, GLY172F, GLY180F, HIS146C, HIS33C, ILE182F, LEU151C, LEU173F, LYS118C, LYS171F, LYS175F, LYS176F, LYS183F, LYS97F, PHE101F, SER150C, SER36C, THR26C, THR29C, TYR174F, TYR30C, VAL170F, VAL28C, VAL35C
• D-E: GLN93D, LYS97D, THR29E, VAL28E
• D-F: ARG168F, ASN90D, ASP169F, ASP89D, GLN167F, GLN93D, GLY172F, LEU173D, LEU173F, LYS171D, LYS171F, LYS175F, LYS176D, LYS176F, VAL170D, VAL170F
• E-F: ALA114E, ALA114F, ALA117E, ALA117F, ALA121E, ALA121F, ALA123E, ALA123F, ALA177E, ALA177F, ALA25E, ALA25F, ALA32E, ALA32F, ALA71E, ALA71F, ARG111E, ARG111F, ARG112E, ARG112F, ARG24F, ARG37E, ARG37F, ARG40E, ARG40F, ARG47E, ARG47F, ARG51F, ARG92E, ARG92F, ASN141E, ASN141F, ASN27E, ASN27F, ASN38E, ASN38F, ASN90E, ASN90F, ASN96E, ASN96F, ASN98E, ASN98F, ASP105E, ASP105F, ASP122E, ASP122F, ASP87E, ASP87F, ASP89E, ASP89F, CYS127F, CYS78E, CYS78F, CYS83E, CYS83F, GLN31E, GLN31F, GLN42E, GLN42F, GLN93E, GLN93F, GLU108E, GLU108F, GLU115E, GLU115F, GLU181E, GLU181F, GLU73E, GLU73F, GLU74E, GLU74F, GLY100E, GLY100F, GLY124E, GLY124F, GLY41E, GLY41F, GLY45E, GLY45F, GLY62E, GLY80E, GLY80F, GLY88E, GLY88F, GLY94E, GLY94F, HIS33E, HIS33F, HIS34E, HIS34F, HIS79E, HIS79F, ILE113E, ILE113F, ILE128E, ILE128F, ILE145E, ILE145F, ILE182E, ILE182F, ILE81E, ILE81F, ILE91E, ILE91F, LEU119E, LEU119F, LEU125E, LEU125F, LEU151E, LEU151F, LEU173E, LEU173F, LEU72E, LEU72F, LEU76E, LEU76F, LEU86E, LEU86F, LEU95E, LEU95F, LEU99E, LEU99F, LYS118E, LYS118F, LYS171E, LYS171F, LYS176E, LYS176F, LYS183E, LYS183F, LYS39E, LYS39F, LYS97E, LYS97F, MET70E, MET70F, PHE101E, PHE101F, PHE120E, PHE120F, PHE131F, PHE185E, PHE185F, PHE50E, PHE50F, PRO82E, PRO82F, SER102E, SER130E, SER130F, SER36E, SER36F, SER69E, SER69F, THR26E, THR26F, THR29E, THR29F, THR46E, THR46F, THR66E, THR66F, THR67E, THR67F, THR85E, THR85F, TYR30E, TYR30F, TYR75E, TYR75F, TYR84E, TYR84F, VAL116E, VAL116F, VAL126E, VAL126F, VAL170E, VAL170F, VAL209E, VAL209F, VAL213E, VAL213F, VAL28E, VAL28F, VAL35E, VAL35F, VAL43E, VAL43F, VAL44E, VAL44F, VAL68E, VAL68F, VAL77E, VAL77F
• E-G: ALA149G, ALA197G, ALA71E, ARG143G, ARG168E, ARG223G, ARG37G, ASN140G, ASN210E, ASN38G, ASP169E, ASP224G, CYS78E, GLN144G, GLN167E, GLN42G, GLU147G, GLU155G, GLU181E, GLU196G, GLU199G, GLU222G, GLU74E, GLY148G, GLY172E, HIS146G, LEU151G, LEU173E, LYS171E, LYS175E, LYS176E, LYS39G, MET70E, PHE153G, PRO152G, PRO198G, SER150G, SER36G, THR66E, THR67E, VAL170E, VAL209E, VAL213E
• F-G: ALA149F, ALA149G, ALA32F, ALA32G, ARG37F, ARG37G, ASN27G, ASN38F, ASN38G, ASP122F, GLN144F, GLN144G, GLN31F, GLN31G, GLU147F, GLU147G, GLY148F, GLY148G, HIS146F, HIS146G, HIS33F, HIS33G, HIS34F, HIS34G, ILE145F, ILE145G, LYS118F, LYS39F, LYS39G, SER150F, SER150G, SER36F, SER36G, THR29F, THR29G, TYR30F, TYR30G, VAL28F, VAL28G, VAL35F, VAL35G
• F-H: ALA149F, ALA197F, ALA71H, ARG143F, ARG168H, ARG223F, ARG37F, ASN140F, ASN141F, ASN210H, ASN38F, ASP169H, GLN144F, GLN167H, GLN42F, GLU147F, GLU155F, GLU181H, GLU196F, GLU199F, GLU222F, GLU74H, GLY148F, GLY172H, HIS146F, ILE182H, LEU151F, LEU173H, LYS171H, LYS175H, LYS176H, LYS39F, MET70H, PHE153F, PRO152F, PRO198F, SER150F, SER36F, THR66H, THR67H, VAL170H, VAL209H
• G-H: ALA114G, ALA114H, ALA117G, ALA117H, ALA121G, ALA121H, ALA123G, ALA123H, ALA177H, ALA32G, ALA71G, ALA71H, ARG111G, ARG111H, ARG112G, ARG112H, ARG37G, ARG37H, ARG40G, ARG40H, ARG47G, ARG47H, ARG51H, ARG92H, ASN109H, ASN141G, ASN141H, ASN27G, ASN38G, ASN90G, ASN90H, ASN96G, ASN96H, ASN98G, ASN98H, ASP122G, ASP122H, ASP87G, ASP87H, ASP89G, ASP89H, CYS127H, CYS78G, CYS78H, CYS83G, CYS83H, GLN31G, GLN42G, GLN42H, GLN93G, GLN93H, GLU107G, GLU107H, GLU108G, GLU108H, GLU115G, GLU115H, GLU181H, GLU73G, GLU73H, GLU74G, GLU74H, GLY100H, GLY124G, GLY124H, GLY41G, GLY45G, GLY45H, GLY48H, GLY62H, GLY80G, GLY80H, GLY88H, GLY94G, GLY94H, HIS33G, HIS34G, HIS79G, HIS79H, ILE113G, ILE113H, ILE128H, ILE145G, ILE145H, ILE182H, ILE81G, ILE81H, ILE91G, ILE91H, LEU119G, LEU119H, LEU125G, LEU125H, LEU151G, LEU151H, LEU173H, LEU72G, LEU72H, LEU76G, LEU76H, LEU86G, LEU86H, LEU95G, LEU95H, LEU99G, LEU99H, LYS118G, LYS118H, LYS171H, LYS176H, LYS183H, LYS39G, LYS39H, LYS97G, LYS97H, MET70G, MET70H, PHE101H, PHE120G, PHE120H, PHE131G, PHE131H, PHE185H, PHE50G, PHE50H, PRO82G, PRO82H, SER130H, SER36G, SER36H, SER69H, THR29G, THR46G, THR46H, THR66H, THR67H, THR85G, THR85H, TYR30G, TYR75G, TYR75H, TYR84G, TYR84H, VAL116G, VAL116H, VAL170H, VAL209H, VAL213H, VAL28G, VAL35G, VAL35H, VAL43G, VAL43H, VAL44G, VAL44H, VAL68H, VAL77G, VAL77H