3RWA

crystal structure of circular-permutated mkate

• Total interactions analyzed: 28
• Total true interactions: 14
• Strongest Interaction:
  • Chains: D-G
  • Int. Res.: 146
  • Norm. En. per Res.: -3.5909
• 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	-25.0864	-108.9704	-371.921	-505.9778	146	18	10	14247	7	56	66
A-C	-27.3427	2.3132	-257.173	-282.2025	108	11	4	11022	0	26	29
A-D	0.0	0.0	-0.0329	-0.0329	4	0	0	12	0	1	1
A-F	0.0	2.0381	-2.619	-0.5809	8	0	0	207	0	2	4
B-C	0.0	0.0	-2.1452	-2.1452	8	0	0	186	0	0	4
B-E	0.0	-20.6683	-49.7372	-70.4055	42	4	0	2411	2	10	12
B-F	-16.3568	9.0039	-246.662	-254.0149	101	9	4	10640	0	23	29
C-F	-33.3692	-111.5156	-368.221	-513.1059	145	19	10	14352	6	56	70
D-E	-25.3326	3.3685	-264.333	-286.2971	105	14	4	11175	0	28	29
D-G	-31.7828	-115.5385	-376.957	-524.2783	146	16	10	14490	9	55	69
D-H	0.0	0.0	-2.5657	-2.5657	8	0	0	211	0	2	4
E-G	0.0	0.0	-2.1154	-2.1154	8	0	0	180	0	0	4
E-H	-30.3751	-113.3542	-364.167	-507.8962	146	16	10	14280	7	56	64
G-H	-19.3855	9.3909	-237.392	-247.3865	107	16	4	10753	0	23	29

Interface residues

• A-B: ALA212A, ALA212B, ALA220A, ALA220B, ALA231A, ALA231B, ALA50A, ALA50B, ALA52A, ALA52B, ALA64B, ARG227A, ARG227B, ARG30A, ARG30B, ARG31A, ARG31B, ARG34A, ARG34B, ARG53A, ARG53B, ASN141A, ASN141B, ASN6A, ASN6B, ASP221A, ASP221B, ASP229A, ASP229B, ASP29A, ASP29B, ASP56A, ASP56B, CB8.59564-4.50573, CYS55A, CYS55B, CYS5A, CYS5B, GLN109A, GLN109B, GLN144A, GLN46A, GLN46B, GLU106A, GLU106B, GLU167A, GLU167B, GLU211A, GLU211B, GLU215A, GLU215B, GLU225A, GLU225B, GLU33A, GLU33B, GLU45A, GLU45B, GLU48A, GLU48B, GLY107A, GLY107B, GLY1A, GLY1B, GLY209A, GLY209B, GLY226A, GLY226B, GLY24A, GLY24B, GLY62A, GLY62B, HIS2A, HIS2A9, HIS2B, HIS47A, HIS47B, HIS63A, HIS63B, ILE35A, ILE35B, ILE4A, ILE4B, LEU208A, LEU208B, LEU217A, LEU217B, LEU232A, LEU232B, LEU32A, LEU32B, LEU3A, LEU3B, LEU57A, LEU57B, LEU61A, LEU61B, LEU7A, LEU7B, LYS233A, LYS233B, LYS36A, LYS36B, LYS60A, LYS60B, LYS8A, LYS8B, MET216A, MET216B, MET230A, MET230B, PRO219A, PRO219B, PRO58A, PRO58B, SER213A, SER213B, SER228A, SER228B, SER59A, SER59B, THR108A, THR108B, THR110A, THR110B, THR165A, THR165B, THR214A, THR214B, TRP210A, TRP210B, TYR218A, TYR218B, TYR26A, TYR26B, TYR27A, TYR27B, TYR54A, TYR54B, VAL25A, VAL25B, VAL28A, VAL28B, VAL49A, VAL49B, VAL51A, VAL51B
• A-C: ALA174A, ALA174C, ALA220A, ALA220C, ARG12A, ARG12C, ARG162A, ARG162C, ARG192A, ARG192C, ARG227A, ARG227C, ASN188A, ASN188C, ASN195A, ASN195C, ASN199A, ASN199C, ASN90A, ASN90C, ASN91A, ASN91C, ASP168A, ASP177A, ASP177C, ASP221A, ASP221C, GLN176A, GLN176C, GLU161A, GLU161C, GLU225A, GLU225C, GLU86A, GLU86C, GLY169A, GLY169C, GLY170A, GLY170C, GLY193A, GLY193C, GLY200A, GLY200C, GLY222A, GLY222C, GLY223C, GLY226A, GLY226C, GLY87A, GLY87C, HIS92A, HIS92C, HIS93A, HIS93C, ILE191A, ILE191C, LEU172A, LEU172C, LEU7A, LEU7C, LYS14A, LYS14C, LYS190A, LYS190C, LYS8A, LYS8C, LYS95A, MET203A, MET203C, PHE196A, PHE196C, PRO197A, PRO197C, SER13A, SER13C, SER198A, SER198C, THR10A, THR10C, THR159A, THR159C, THR164A, THR164C, THR165A, THR165C, THR173A, THR173C, THR175A, THR175C, THR88A, THR88C, THR9A, THR9C, TRP160A, TRP160C, TYR11A, TYR11C, TYR218C, VAL163A, VAL163C, VAL171A, VAL171C, VAL189A, VAL189C, VAL194A, VAL194C, VAL89A, VAL89C
• A-D: ASN78A, LYS103A, LYS18D, PRO16D
• A-F: ASP168A, ASP168F, GLU167A, GLU167F, GLY169A, GLY169F, TYR166A, TYR166F
• B-C: ASP168B, ASP168C, GLU167B, GLU167C, GLY169B, GLY169C, TYR166B, TYR166C
• B-E: ALA38E, ALA64B, ARG112E, ASP39E, ASP56B, CYS55B, GLN144B, GLU117E, GLU37E, GLU41E, GLU45E, GLU99E, GLY118E, GLY119E, GLY145B, GLY62B, GLY65B, GLY66B, GLY68B, GLY69B, HIS63B, ILE113E, ILE146B, LEU121E, LEU61B, LYS114E, LYS21B, LYS36E, LYS40E, MET71B, PRO120E, PRO58B, SER59B, SER70B, THR143B, THR42E, THR67B, TYR43E, TYR54B, VAL115E, VAL116E, VAL44E
• B-F: ALA174B, ALA174F, ALA220F, ARG12B, ARG12F, ARG162B, ARG162F, ARG192B, ARG192F, ARG227B, ARG227F, ASN188B, ASN188F, ASN195B, ASN195F, ASN199B, ASN199F, ASN90B, ASN90F, ASN91B, ASN91F, ASP177B, ASP177F, ASP221B, ASP221F, GLN176B, GLN176F, GLU161B, GLU161F, GLU225B, GLU225F, GLU86B, GLU86F, GLY169B, GLY169F, GLY170B, GLY170F, GLY193B, GLY193F, GLY222F, GLY223F, GLY226B, GLY226F, GLY87B, GLY87F, HIS92B, HIS92F, HIS93B, HIS93F, ILE191B, ILE191F, LEU172B, LEU172F, LEU7B, LEU7F, LYS14B, LYS14F, LYS190B, LYS190F, LYS8B, LYS8F, MET203B, MET203F, PHE196B, PHE196F, PRO197B, PRO197F, SER13B, SER13F, SER198B, SER198F, THR10B, THR10F, THR159B, THR159F, THR164B, THR164F, THR165B, THR165F, THR173B, THR173F, THR175B, THR175F, THR88B, THR88F, THR9B, THR9F, TRP160B, TRP160F, TYR11B, TYR11F, VAL163B, VAL163F, VAL171B, VAL171F, VAL189B, VAL189F, VAL194B, VAL194F, VAL89B, VAL89F
• C-F: ALA212C, ALA212F, ALA220C, ALA220F, ALA231C, ALA231F, ALA50C, ALA50F, ALA52C, ALA52F, ALA64C, ALA64F, ARG227C, ARG227F, ARG30C, ARG30F, ARG31C, ARG31F, ARG34C, ARG34F, ARG53C, ARG53F, ASN141C, ASN141F, ASN6C, ASN6F, ASP221C, ASP221F, ASP229C, ASP229F, ASP29C, ASP29F, ASP56C, ASP56F, CYS55C, CYS55F, CYS5C, CYS5F, GLN109C, GLN109F, GLN144C, GLN144F, GLN46C, GLN46F, GLU106C, GLU106F, GLU167C, GLU167F, GLU211C, GLU211F, GLU215C, GLU215F, GLU225C, GLU225F, GLU33C, GLU33F, GLU45C, GLU48C, GLU48F, GLY107C, GLY107F, GLY1C, GLY1F, GLY209C, GLY209F, GLY226C, GLY226F, GLY24C, GLY24F, GLY62C, GLY62F, HIS2C, HIS2F, HIS47C, HIS47F, HIS63C, HIS63F, ILE35C, ILE35F, ILE4C, ILE4F, LEU208C, LEU208F, LEU217C, LEU217F, LEU232C, LEU232F, LEU32C, LEU32F, LEU3C, LEU3F, LEU57C, LEU57F, LEU61C, LEU61F, LEU7C, LEU7F, LYS233C, LYS233F, LYS36C, LYS36F, LYS60C, LYS60F, LYS8C, LYS8F, MET216C, MET216F, MET230C, MET230F, PRO219C, PRO219F, PRO58C, PRO58F, SER213C, SER213F, SER228C, SER228F, SER59C, SER59F, THR108C, THR108F, THR110C, THR110F, THR165C, THR165F, THR214C, THR214F, TRP210C, TRP210F, TYR218C, TYR218F, TYR26C, TYR26F, TYR27C, TYR27F, TYR54C, TYR54F, VAL25C, VAL25F, VAL28C, VAL28F, VAL49C, VAL49F, VAL51C, VAL51F
• D-E: ALA174D, ALA174E, ALA220D, ARG12D, ARG12E, ARG162D, ARG162E, ARG192D, ARG192E, ARG227D, ARG227E, ASN188D, ASN188E, ASN195D, ASN195E, ASN199D, ASN199E, ASN90D, ASN90E, ASN91D, ASN91E, ASP168E, ASP177D, ASP177E, ASP221D, ASP221E, GLN176D, GLN176E, GLU161D, GLU161E, GLU225D, GLU225E, GLU86D, GLU86E, GLY169D, GLY169E, GLY170D, GLY170E, GLY193D, GLY193E, GLY200E, GLY222D, GLY222E, GLY226D, GLY226E, GLY87D, GLY87E, HIS92D, HIS92E, HIS93D, HIS93E, ILE191D, ILE191E, LEU172D, LEU172E, LEU7D, LEU7E, LYS14D, LYS14E, LYS190D, LYS190E, LYS8D, LYS8E, LYS95D, MET203D, MET203E, PHE196D, PHE196E, PHE94D, PRO197D, PRO197E, SER13D, SER13E, SER198D, SER198E, THR10D, THR10E, THR159D, THR159E, THR164D, THR164E, THR165D, THR165E, THR173D, THR173E, THR175D, THR175E, THR88D, THR88E, THR9D, THR9E, TRP160D, TRP160E, TYR11D, TYR11E, VAL163D, VAL163E, VAL171D, VAL171E, VAL189D, VAL189E, VAL194D, VAL194E, VAL89D, VAL89E
• D-G: ALA212D, ALA212G, ALA220D, ALA220G, ALA231D, ALA231G, ALA50D, ALA50G, ALA52D, ALA52G, ALA64D, ALA64G, ARG227D, ARG227G, ARG30D, ARG30G, ARG31D, ARG31G, ARG34D, ARG34G, ARG53D, ARG53G, ASN141D, ASN141G, ASN6D, ASN6G, ASP221D, ASP221G, ASP229D, ASP229G, ASP29D, ASP29G, ASP56D, ASP56G, CYS55D, CYS55G, CYS5D, CYS5G, GLN109D, GLN109G, GLN144D, GLN144G, GLN46D, GLN46G, GLU106D, GLU106G, GLU167D, GLU167G, GLU211D, GLU211G, GLU215D, GLU215G, GLU225D, GLU225G, GLU33D, GLU33G, GLU45D, GLU45G, GLU48D, GLU48G, GLY107D, GLY107G, GLY1D, GLY1G, GLY209D, GLY209G, GLY226D, GLY226G, GLY24D, GLY24G, GLY62D, GLY62G, HIS2D, HIS2G, HIS47D, HIS47G, HIS63D, HIS63G, ILE35D, ILE35G, ILE4D, ILE4G, LEU208D, LEU208G, LEU217D, LEU217G, LEU232D, LEU232G, LEU32D, LEU32G, LEU3D, LEU3G, LEU57D, LEU57G, LEU61D, LEU61G, LEU7D, LEU7G, LYS233D, LYS233G, LYS36D, LYS36G, LYS60D, LYS60G, LYS8D, LYS8G, MET216D, MET216G, MET230D, MET230G, PRO219D, PRO219G, PRO58D, PRO58G, SER213D, SER213G, SER228D, SER228G, SER59D, SER59G, THR108D, THR108G, THR110D, THR110G, THR165D, THR165G, THR214D, THR214G, TRP210D, TRP210G, TYR218D, TYR218G, TYR26D, TYR26G, TYR27D, TYR27G, TYR54D, TYR54G, VAL25D, VAL25G, VAL28D, VAL28G, VAL49D, VAL49G, VAL51D, VAL51G
• D-H: ASP168D, ASP168H, GLU167D, GLU167H, GLY169D, GLY169H, TYR166D, TYR166H
• E-G: ASP168E, ASP168G, GLU167E, GLU167G, GLY169E, GLY169G, TYR166E, TYR166G
• E-H: ALA212E, ALA212H, ALA220E, ALA220H, ALA231E, ALA231H, ALA50E, ALA50H, ALA52E, ALA52H, ALA64E, ALA64H, ARG227E, ARG227H, ARG30E, ARG30H, ARG31E, ARG31H, ARG34E, ARG34H, ARG53E, ARG53H, ASN141E, ASN141H, ASN6E, ASN6H, ASP221E, ASP221H, ASP229E, ASP229H, ASP29E, ASP29H, ASP56E, ASP56H, CYS55E, CYS55H, CYS5E, CYS5H, GLN109E, GLN109H, GLN144E, GLN144H, GLN46E, GLN46H, GLU106E, GLU106H, GLU167E, GLU167H, GLU211E, GLU211H, GLU215E, GLU215H, GLU225E, GLU225H, GLU33E, GLU33H, GLU45E, GLU45H, GLU48E, GLU48H, GLY107E, GLY107H, GLY1E, GLY1H, GLY209E, GLY209H, GLY226E, GLY226H, GLY24E, GLY24H, GLY62E, GLY62H, HIS2E, HIS2H, HIS47E, HIS47H, HIS63E, HIS63H, ILE35E, ILE35H, ILE4E, ILE4H, LEU208E, LEU208H, LEU217E, LEU217H, LEU232E, LEU232H, LEU32E, LEU32H, LEU3E, LEU3H, LEU57E, LEU57H, LEU61E, LEU61H, LEU7E, LEU7H, LYS233E, LYS233H, LYS36E, LYS36H, LYS60E, LYS60H, LYS8E, LYS8H, MET216E, MET216H, MET230E, MET230H, PRO219E, PRO219H, PRO58E, PRO58H, SER213E, SER213H, SER228E, SER228H, SER59E, SER59H, THR108E, THR108H, THR110E, THR110H, THR165E, THR165H, THR214E, THR214H, TRP210E, TRP210H, TYR218E, TYR218H, TYR26E, TYR26H, TYR27E, TYR27H, TYR54E, TYR54H, VAL25E, VAL25H, VAL28E, VAL28H, VAL49E, VAL49H, VAL51E, VAL51H
• G-H: ALA174G, ALA174H, ALA220G, ALA220H, ARG12G, ARG12H, ARG162G, ARG162H, ARG192G, ARG192H, ARG227G, ARG227H, ASN188G, ASN188H, ASN195G, ASN195H, ASN199G, ASN199H, ASN90G, ASN90H, ASN91G, ASN91H, ASP168G, ASP177G, ASP177H, ASP221G, ASP221H, GLN176G, GLN176H, GLN204G, GLU161G, GLU161H, GLU225G, GLU225H, GLU86G, GLU86H, GLY169G, GLY169H, GLY170G, GLY170H, GLY193G, GLY193H, GLY200H, GLY222G, GLY222H, GLY223H, GLY226G, GLY226H, GLY87G, GLY87H, HIS92G, HIS92H, HIS93G, HIS93H, ILE191G, ILE191H, LEU172G, LEU172H, LEU7G, LEU7H, LYS14G, LYS14H, LYS190G, LYS190H, LYS8G, LYS8H, MET203G, MET203H, PHE196G, PHE196H, PRO197G, PRO197H, SER13G, SER13H, SER198G, SER198H, THR10G, THR10H, THR159G, THR159H, THR164G, THR164H, THR165G, THR165H, THR173G, THR173H, THR175G, THR175H, THR88G, THR88H, THR9G, THR9H, TRP160G, TRP160H, TYR11G, TYR11H, TYR218G, VAL163G, VAL163H, VAL171G, VAL171H, VAL189G, VAL189H, VAL194G, VAL194H, VAL89G, VAL89H