3SVS

crystal structure of mkate mutant s158a/s143c at ph 4.0

• Total interactions analyzed: 28
• Total true interactions: 15
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 143
  • Norm. En. per Res.: -4.0777
• Hub Node: C(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	-86.4608	-103.1654	-387.956	-577.5822	143	15	10	15054	7	54	56
A-C	-5.3362	-4.3252	-142.207	-151.8684	91	3	4	7043	0	22	22
A-D	0.0	6.4797	-10.8499	-4.3702	27	0	0	475	0	2	4
B-C	0.0	4.5436	-14.4216	-9.878	22	0	0	642	0	0	4
B-D	-5.7691	-3.5097	-143.941	-153.2198	90	6	4	7038	0	22	22
C-D	-80.4247	-67.0404	-383.348	-530.8131	143	18	10	14971	6	52	56
C-E	-20.2971	43.7544	-117.284	-93.8267	58	5	0	4175	0	28	29
C-F	-8.8194	-2.0833	-8.2965	-19.1992	13	2	0	510	2	5	7
C-H	0.0	0.0	-0.0003	-0.0003	2	0	0	1	0	0	2
D-E	-14.4515	-10.8489	-8.092	-33.3924	12	1	0	425	1	5	5
D-F	0.0	0.0	-0.0416	-0.0416	4	0	0	31	0	0	0
D-G	0.0	0.0	-0.1681	-0.1681	2	0	0	51	0	1	1
E-F	-116.7353	-84.6544	-381.72	-583.1097	143	16	9	14839	6	53	58
E-G	0.0	0.0	-0.8264	-0.8264	9	0	0	155	0	4	5
G-H	0.0	-1.1866	-39.4796	-40.6662	38	10	0	2105	3	22	19

Interface residues

• A-B: ALA142A, ALA142B, ALA150A, ALA150B, ALA158A, ALA158B, ALA161A, ALA161B, ALA217A, ALA217B, ALA219A, ALA219B, ARG157A, ARG157B, ARG197A, ARG197B, ARG198A, ARG198B, ARG201A, ARG201B, ARG220A, ARG220B, ASN173A, ASN173B, ASN71A, ASN71B, ASP151A, ASP151B, ASP159A, ASP159B, ASP196A, ASP196B, ASP223A, ASP223B, CYS143A, CYS143B, CYS172A, CYS172B, CYS222A, CYS222B, GLN213A, GLN213B, GLN39A, GLN39B, GLU141A, GLU141B, GLU145A, GLU145B, GLU155A, GLU155B, GLU200A, GLU200B, GLU212A, GLU212B, GLU215A, GLU215B, GLU36A, GLU36B, GLU97A, GLU97B, GLY139A, GLY139B, GLY156A, GLY156B, GLY167A, GLY167B, GLY168A, GLY168B, GLY191A, GLY191B, GLY37A, GLY37B, HIS169A, HIS169B, HIS214A, HIS214B, ILE171A, ILE171B, ILE202A, ILE202B, LEU138A, LEU138B, LEU147A, LEU147B, LEU162A, LEU162B, LEU170A, LEU170B, LEU174A, LEU174B, LEU199A, LEU199B, LEU224A, LEU224B, LEU228A, LEU228B, LYS163A, LYS163B, LYS175A, LYS175B, LYS203A, LYS203B, LYS227A, LYS227B, MET146A, MET146B, MET160A, MET160B, PRO149A, PRO149B, PRO225A, PRO225B, SER226A, SER226B, THR144A, THR144B, THR176B, THR38A, THR38B, THR40A, THR40B, THR95A, THR95B, TRP140A, TRP140B, TYR148A, TYR148B, TYR193A, TYR193B, TYR194A, TYR194B, TYR221A, TYR221B, TYR96A, TYR96B, VAL192A, VAL192B, VAL195A, VAL195B, VAL216A, VAL216B, VAL218A, VAL218B
• A-C: ALA104A, ALA104C, ALA150C, ARG122A, ARG122C, ARG157A, ARG157C, ARG179A, ARG179C, ARG92A, ARG92C, ASN125A, ASN125C, ASN129A, ASN20A, ASN20C, ASN21A, ASN21C, ASP107C, ASP151A, ASP151C, GLN106A, GLN106C, GLU155A, GLU155C, GLU16A, GLU16C, GLU91A, GLU91C, GLY100A, GLY100C, GLY123A, GLY123C, GLY156A, GLY156C, GLY17A, GLY17C, GLY99A, GLY99C, HIS22A, HIS22C, HIS23C, ILE121A, ILE121C, LEU102A, LEU102C, LEU174C, LYS120A, LYS120C, LYS175A, LYS175C, LYS181C, MET133A, PHE126A, PHE126C, PHE88C, PRO127A, SER128A, SER128C, SER180A, SER180C, THR103A, THR103C, THR105A, THR105C, THR176A, THR176C, THR177A, THR177C, THR18A, THR18C, THR89A, THR89C, THR94A, THR94C, THR95A, THR95C, TRP90A, TRP90C, TYR148A, TYR178C, VAL101A, VAL101C, VAL119A, VAL119C, VAL124A, VAL124C, VAL19A, VAL19C, VAL93A, VAL93C
• A-D: ASN125A, ASN125D, ASN129A, ASN129D, ASP98A, ASP98D, GLU97A, GLU97D, GLY100A, GLY100D, GLY130A, GLY168A, GLY168D, GLY99A, GLY99D, HIS169A, HIS169D, LEU164A, LEU164D, LEU170A, LEU170D, PRO127A, PRO127D, PRO131A, PRO131D, TYR96A, TYR96D
• B-C: ASN125B, ASN125C, ASN129B, ASN129C, ASP98B, ASP98C, GLU97B, GLU97C, GLY100B, GLY100C, GLY130B, GLY130C, GLY99B, GLY99C, LEU164C, LEU170B, LEU170C, PRO127B, PRO127C, PRO131C, TYR96B, TYR96C
• B-D: ALA104B, ALA104D, ALA150B, ARG122B, ARG122D, ARG157B, ARG157D, ARG179B, ARG179D, ARG92B, ARG92D, ASN125B, ASN125D, ASN129D, ASN20B, ASN20D, ASN21B, ASN21D, ASP107B, ASP151B, ASP151D, GLN106B, GLN106D, GLU155B, GLU155D, GLU16B, GLU91B, GLU91D, GLY100B, GLY100D, GLY123B, GLY123D, GLY156B, GLY156D, GLY17D, GLY99B, GLY99D, HIS22B, HIS22D, ILE121B, ILE121D, LEU102B, LEU102D, LEU174B, LYS120B, LYS120D, LYS175B, LYS175D, LYS181B, MET133D, PHE126B, PHE126D, PHE88B, PRO127B, PRO127D, SER128B, SER128D, SER180B, SER180D, THR103B, THR103D, THR105B, THR105D, THR176B, THR176D, THR177B, THR177D, THR18B, THR18D, THR89B, THR89D, THR94B, THR94D, THR95B, THR95D, TRP90B, TRP90D, TYR148D, TYR178B, TYR178D, VAL101B, VAL101D, VAL119B, VAL119D, VAL124B, VAL124D, VAL19B, VAL19D, VAL93B, VAL93D
• C-D: ALA142C, ALA142D, ALA150C, ALA150D, ALA158C, ALA158D, ALA161C, ALA161D, ALA217C, ALA217D, ALA219C, ALA219D, ARG157C, ARG157D, ARG197C, ARG197D, ARG198C, ARG198D, ARG201C, ARG201D, ARG220C, ARG220D, ASN173C, ASN173D, ASN71C, ASN71D, ASP151C, ASP151D, ASP159C, ASP159D, ASP196C, ASP196D, ASP223C, ASP223D, CYS143C, CYS143D, CYS172C, CYS172D, CYS222C, CYS222D, GLN213C, GLN213D, GLN39C, GLN39D, GLU141C, GLU141D, GLU145C, GLU145D, GLU155C, GLU155D, GLU200C, GLU200D, GLU212C, GLU212D, GLU215C, GLU215D, GLU36C, GLU36D, GLU97C, GLU97D, GLY139C, GLY139D, GLY156C, GLY156D, GLY167C, GLY167D, GLY168C, GLY168D, GLY191C, GLY191D, GLY37C, GLY37D, HIS169C, HIS169D, HIS214C, HIS214D, ILE171C, ILE171D, ILE202C, ILE202D, LEU138C, LEU138D, LEU147C, LEU147D, LEU162C, LEU162D, LEU170C, LEU170D, LEU174C, LEU174D, LEU199C, LEU199D, LEU224C, LEU224D, LEU228C, LEU228D, LYS163C, LYS163D, LYS175C, LYS175D, LYS203C, LYS203D, LYS227C, LYS227D, MET146C, MET146D, MET160C, MET160D, PRO149C, PRO149D, PRO225C, PRO225D, SER226C, SER226D, THR144C, THR144D, THR176C, THR38C, THR38D, THR40C, THR40D, THR95C, THR95D, TRP140C, TRP140D, TYR148C, TYR148D, TYR193C, TYR193D, TYR194C, TYR194D, TYR221C, TYR221D, TYR96C, TYR96D, VAL192C, VAL192D, VAL195C, VAL195D, VAL216C, VAL216D, VAL218C, VAL218D
• C-E: ALA217C, ALA217E, ALA219C, ALA219E, ARG220C, ARG220E, ASN71C, ASN71E, ASN8C, ASN8E, ASP196C, ASP196E, ASP223C, ASP223E, CYS222C, CYS222E, GLN74C, GLN74E, GLU36C, GLU36E, GLU7C, GLU7E, GLY37C, GLY37E, GLY75C, GLY75E, HIS72C, HIS72E, ILE5C, ILE5E, ILE76C, ILE76E, LEU224C, LEU224E, LEU4C, LEU4E, LYS33C, LYS33E, LYS81C, LYS81E, MET9C, MET9E, PRO225C, PRO225E, PRO34C, PRO34E, THR6C, THR6E, THR73C, THR73E, TYR221C, TYR221E, TYR35C, TYR35E, VAL216C, VAL216E, VAL218C, VAL218E
• C-F: ARG220F, ASN8C, ASP196F, ASP223F, CYS222F, GLN74F, GLU31C, GLU36C, GLU7C, LEU224F, LYS33C, PRO225F, THR38C
• C-H: LYS188H, LYS203C
• D-E: ARG220D, ASN8E, ASP196D, ASP223D, CYS222D, GLN74D, GLU36E, GLU7E, LEU224D, LYS33E, PRO225D, THR38E
• D-F: LYS227D, LYS227F, PRO225D, PRO225F
• D-G: LYS188D, LYS203G
• E-F: ALA142E, ALA142F, ALA150E, ALA150F, ALA158E, ALA158F, ALA161E, ALA161F, ALA217E, ALA217F, ALA219E, ALA219F, ARG157E, ARG157F, ARG197E, ARG197F, ARG198E, ARG198F, ARG201E, ARG201F, ARG220E, ARG220F, ASN173E, ASN173F, ASN71E, ASN71F, ASP151E, ASP151F, ASP159E, ASP159F, ASP196E, ASP196F, ASP223E, ASP223F, CYS143E, CYS143F, CYS172E, CYS172F, CYS222E, CYS222F, GLN213E, GLN213F, GLN39E, GLN39F, GLU141E, GLU141F, GLU145E, GLU145F, GLU155E, GLU155F, GLU200E, GLU200F, GLU212E, GLU212F, GLU215E, GLU215F, GLU36E, GLU36F, GLU97E, GLU97F, GLY139E, GLY139F, GLY156E, GLY156F, GLY167E, GLY167F, GLY168E, GLY168F, GLY191E, GLY191F, GLY37E, GLY37F, HIS169E, HIS169F, HIS214E, HIS214F, ILE171E, ILE171F, ILE202E, ILE202F, LEU138E, LEU138F, LEU147E, LEU147F, LEU162E, LEU162F, LEU170E, LEU170F, LEU174E, LEU174F, LEU199E, LEU199F, LEU224E, LEU224F, LEU228E, LEU228F, LYS163E, LYS163F, LYS175E, LYS175F, LYS203E, LYS203F, LYS227E, LYS227F, MET146E, MET146F, MET160E, MET160F, PRO149E, PRO149F, PRO225E, PRO225F, SER226E, SER226F, THR144E, THR144F, THR176E, THR176F, THR38E, THR38F, THR40E, THR40F, THR95E, THR95F, TRP140E, TRP140F, TYR148E, TYR148F, TYR193E, TYR193F, TYR194E, TYR194F, TYR221E, TYR221F, TYR96F, VAL192E, VAL192F, VAL195E, VAL195F, VAL216E, VAL216F, VAL218E, VAL218F
• E-G: ASP206E, GLN134G, GLU212E, LYS136G, LYS203E, LYS207G, LYS44E, PRO50G, PRO52G
• G-H: ARG42H, ASN8H, ASP112H, ASP206G, CYS114H, GLN111H, GLU16G, GLU29H, GLU31H, GLU47G, GLY113H, GLY30H, GLY48G, GLY49G, HIS10H, HIS22G, HIS23G, ILE116H, LEU115H, LEU13H, LYS120G, LYS12H, LYS207G, LYS25G, LYS44G, LYS44H, MET11H, MET9H, PHE24G, PRO50G, SER28H, THR209G, THR27G, THR6H, TYR14G, TYR14H, VAL45G, VAL46G