3D2C

structure of 4d3, a thermostable mutant of bacillus subtilis lipase obtained through directed evolution

• Total interactions analyzed: 66
• Total true interactions: 18
• Strongest Interaction:
  • Chains: E-H
  • Int. Res.: 44
  • Norm. En. per Res.: -2.4466
• 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	-7.8867	0.0	-90.0505	-97.9372	46	2	0	3463	0	8	8
A-D	-2.5983	-4.0557	-68.8424	-75.4964	51	3	1	3503	0	8	15
A-E	-3.9834	-0.2403	-77.4803	-81.704	44	1	0	3277	0	8	8
A-K	0.0	-1.7356	-88.1719	-89.9076	50	1	1	3675	0	9	14
B-H	-11.7821	-1.1105	-78.2667	-91.1593	45	5	0	3239	0	8	7
B-I	-2.7506	1.3376	-79.039	-80.452	54	4	1	3532	0	7	13
C-D	-4.6534	-1.1287	-85.7955	-91.5776	45	1	0	3386	0	8	8
C-E	-5.6999	-3.4383	-80.172	-89.3102	53	5	1	3620	0	8	15
C-F	0.0	-1.7561	-85.8873	-87.6434	53	0	1	3685	0	9	14
C-L	-5.7661	-1.0637	-86.9993	-93.8291	47	5	0	3583	0	8	8
D-G	-11.6574	-1.1245	-81.2105	-93.9924	44	4	0	3349	0	8	7
D-K	0.0	-2.8989	-79.9859	-82.8848	52	2	1	3545	0	8	15
E-F	0.0	2.2395	-79.2308	-76.9913	52	5	1	3508	0	7	14
E-H	-19.3097	0.0	-88.3414	-107.6511	44	3	0	3477	0	9	8
F-J	-15.0769	-1.1344	-77.5555	-93.7668	46	1	0	3254	0	8	7
G-L	0.0	-0.1721	-72.9322	-73.1043	44	0	0	3071	0	9	7
I-K	-9.7587	-1.1526	-90.7223	-101.6336	44	4	0	3458	0	8	8
J-L	0.0	-1.3587	-80.1284	-81.4871	52	6	0	3564	0	7	16

Interface residues

• A-B: ALA146A, ARG147A, ARG33B, ASN148A, ASN174A, ASN179A, ASN98A, ASP34B, GLN121A, GLN164A, GLN178A, GLN29B, GLU171A, GLU20B, GLY145A, GLY172A, GLY175A, GLY176A, GLY177A, GLY21B, GLY30B, ILE169A, ILE22B, LEU124A, LEU168A, LEU173A, LEU26B, LYS122A, LYS170A, LYS23B, PHE19B, SER163B, SER167A, SER17B, SER24B, SER28B, THR126A, THR180A, TRP31A, TRP31B, TYR125A, TYR161B, TYR166B, TYR25B, VAL149A, VAL27B
• A-D: ALA105D, ALA81D, ARG107D, ARG142D, ASN106D, ASN138D, ASN18A, ASN48D, ASP111D, ASP132D, ASP133A, ASP133D, ASP40A, ASP43A, GLY11A, GLY13A, GLY14A, GLY155A, GLY158A, GLY46A, HIS10A, HIS156A, HIS76A, ILE12A, ILE135A, ILE135D, LEU108D, LEU140D, LEU160A, LYS44A, MET134A, MET134D, MET137D, MET157A, MET78A, MET78D, SER131D, SER15A, SER17A, SER77A, THR109D, THR110D, THR45A, THR47D, TRP42A, TYR139D, TYR161A, TYR49D, TYR89D, VAL136A, VAL136D
• A-E: ALA146E, ARG147E, ARG33A, ASN148E, ASN174E, ASN179E, ASN98E, GLN121E, GLN178E, GLN29A, GLU171E, GLU20A, GLY145E, GLY172E, GLY175E, GLY176E, GLY177E, GLY21A, GLY30A, ILE169E, ILE22A, LEU124E, LEU168E, LEU173E, LEU26A, LYS122E, LYS170E, LYS23A, PHE19A, SER163A, SER167E, SER17A, SER24A, SER28A, THR126E, THR180E, TRP31A, TRP31E, TYR125E, TYR161A, TYR166A, TYR25A, VAL149E, VAL27A
• A-K: ALA105A, ALA81A, ARG107A, ARG142A, ASN106A, ASN138A, ASN18K, ASN48A, ASP111A, ASP132A, ASP133A, ASP133K, ASP43K, GLY11K, GLY13K, GLY14K, GLY158K, GLY46A, GLY46K, HIS10K, HIS156K, HIS76K, ILE12K, ILE135A, ILE135K, LEU108A, LEU140A, LEU160K, LYS44K, MET134A, MET134K, MET137A, MET157K, MET78A, MET78K, SER131A, SER15K, SER17K, SER77K, THR109A, THR110A, THR45K, THR47A, TRP42K, TYR139A, TYR161K, TYR49A, TYR89A, VAL136A, VAL136K
• B-H: ALA146B, ARG147B, ARG33H, ASN148B, ASN174B, ASN179B, ASN98B, ASP34H, GLN121B, GLN178B, GLN29H, GLU171B, GLU20H, GLY145B, GLY172B, GLY175B, GLY176B, GLY177B, GLY21H, GLY30H, ILE169B, ILE22H, LEU124B, LEU168B, LEU173B, LEU26H, LYS170B, LYS170H, LYS23H, PHE19H, SER163H, SER167B, SER17H, SER24H, SER28H, THR126B, THR180B, TRP31B, TRP31H, TYR125B, TYR161H, TYR166H, TYR25H, VAL149B, VAL27H
• B-I: ALA105I, ALA81I, ARG107I, ARG142I, ASN106I, ASN138I, ASN18B, ASN48I, ASN50B, ASP111I, ASP132I, ASP133B, ASP133I, ASP43B, GLY11B, GLY13B, GLY14B, GLY155B, GLY158B, GLY46B, HIS10B, HIS156B, HIS76B, ILE12B, ILE135B, ILE135I, LEU108I, LEU140I, LEU160B, LYS44B, LYS88I, MET134B, MET134I, MET137I, MET157B, MET78I, SER131I, SER15B, SER16B, SER17B, SER77B, THR109I, THR110I, THR45B, THR47B, THR47I, TRP42B, TYR139I, TYR161B, TYR49I, TYR85I, TYR89I, VAL136B, VAL136I
• C-D: ALA146D, ARG147D, ARG33C, ASN148D, ASN174D, ASN179D, ASN98D, GLN121D, GLN164D, GLN178D, GLN29C, GLU171D, GLU20C, GLY145D, GLY172D, GLY175D, GLY176D, GLY177D, GLY21C, GLY30C, ILE169D, ILE22C, LEU124D, LEU168D, LEU173D, LEU26C, LYS122D, LYS170D, LYS23C, PHE19C, SER163C, SER167D, SER17C, SER24C, SER28C, THR126D, THR180D, TRP31C, TRP31D, TYR125D, TYR161C, TYR166C, TYR25C, VAL149D, VAL27C
• C-E: ALA105E, ALA81E, ARG107E, ARG142E, ASN106E, ASN138E, ASN18C, ASN48E, ASP111E, ASP132E, ASP133C, ASP133E, ASP43C, GLY11C, GLY13C, GLY14C, GLY158C, GLY46C, GLY46E, HIS10C, HIS156C, HIS76C, ILE12C, ILE12E, ILE135C, ILE135E, LEU108E, LEU140E, LEU160C, LYS44C, MET134C, MET134E, MET137E, MET157C, MET78C, MET78E, SER131E, SER15C, SER16C, SER17C, SER77C, THR109E, THR110E, THR45C, THR47C, THR47E, TRP42C, TYR139E, TYR161C, TYR49E, TYR89E, VAL136C, VAL136E
• C-F: ALA105C, ALA81C, ARG107C, ARG142C, ASN106C, ASN138C, ASN18F, ASN48C, ASN50F, ASP111C, ASP132C, ASP132F, ASP133C, ASP133F, ASP43F, GLY11F, GLY13F, GLY14F, GLY158F, GLY46C, GLY46F, HIS10F, HIS156F, HIS76F, ILE12F, ILE135C, ILE135F, LEU108C, LEU140C, LEU160F, LYS44F, MET134C, MET134F, MET137C, MET157F, MET78C, SER131C, SER15F, SER17F, SER77F, THR109C, THR110C, THR45F, THR47C, THR47F, TRP42F, TYR139C, TYR161F, TYR49C, TYR49F, TYR89C, VAL136C, VAL136F
• C-L: ALA146C, ARG147C, ARG33L, ASN148C, ASN174C, ASN179C, ASN98C, GLN121C, GLN164C, GLN178C, GLN29L, GLU171C, GLU20L, GLY145C, GLY172C, GLY175C, GLY176C, GLY177C, GLY21L, GLY30L, ILE151C, ILE169C, ILE22L, LEU124C, LEU168C, LEU173C, LEU26L, LYS122C, LYS170C, LYS23L, PHE19L, SER163L, SER167C, SER167L, SER17L, SER24L, SER28L, THR126C, THR180C, TRP31C, TRP31L, TYR125C, TYR161L, TYR166L, TYR25L, VAL149C, VAL27L
• D-G: ALA146G, ARG147G, ARG33D, ASN148G, ASN174G, ASN179G, ASN98G, GLN121G, GLN164G, GLN178G, GLN29D, GLU171G, GLU20D, GLY145G, GLY172G, GLY175G, GLY176G, GLY177G, GLY21D, GLY30D, ILE169G, ILE22D, LEU124G, LEU168G, LEU173G, LEU26D, LYS170G, LYS23D, PHE19D, SER163D, SER167G, SER17D, SER24D, SER28D, THR126G, THR180G, TRP31D, TRP31G, TYR125G, TYR161D, TYR166D, TYR25D, VAL149G, VAL27D
• D-K: ALA105K, ALA81K, ARG107K, ARG142K, ASN106K, ASN138K, ASN18D, ASN48K, ASN50D, ASP111K, ASP132D, ASP132K, ASP133D, ASP133K, ASP43D, GLY11D, GLY13D, GLY14D, GLY158D, GLY46D, HIS10D, HIS156D, HIS76D, ILE12D, ILE135D, ILE135K, LEU108K, LEU140K, LEU160D, LYS112K, LYS44D, MET134D, MET134K, MET137K, MET157D, MET78K, SER131K, SER15D, SER16D, SER17D, SER77D, THR109K, THR110K, THR45D, THR47K, TRP42D, TYR139K, TYR161D, TYR49K, TYR89K, VAL136D, VAL136K
• E-F: ALA105F, ALA81F, ARG107F, ARG142F, ASN106F, ASN138F, ASN18E, ASN48F, ASP111F, ASP132F, ASP133E, ASP133F, ASP43E, GLY11E, GLY13E, GLY14E, GLY155E, GLY158E, GLY46E, HIS10E, HIS156E, HIS76E, ILE12E, ILE135E, ILE135F, LEU108F, LEU140F, LEU159E, LEU160E, LYS112F, LYS44E, LYS88F, MET134E, MET134F, MET137F, MET157E, MET78F, SER131F, SER15E, SER17E, SER77E, THR109F, THR110F, THR45E, THR47F, TYR139F, TYR161E, TYR49F, TYR85F, TYR89F, VAL136E, VAL136F
• E-H: ALA146H, ARG147H, ARG33E, ASN148H, ASN174H, ASN179H, ASN98H, GLN121H, GLN178H, GLN29E, GLU171H, GLU20E, GLY145H, GLY172H, GLY175H, GLY176H, GLY177H, GLY21E, GLY30E, ILE169H, ILE22E, LEU124H, LEU168H, LEU173H, LEU26E, LYS122H, LYS170H, LYS23E, PHE19E, SER163E, SER167H, SER17E, SER24E, SER28E, THR126H, THR180H, TRP31E, TRP31H, TYR125H, TYR161E, TYR166E, TYR25E, VAL149H, VAL27E
• F-J: ALA146J, ARG147J, ARG33F, ASN148J, ASN174J, ASN179J, ASN98J, ASP34F, GLN121J, GLN164J, GLN178J, GLN29F, GLU171J, GLU20F, GLY145J, GLY172J, GLY175J, GLY176J, GLY177J, GLY21F, GLY30F, ILE169J, ILE22F, LEU124J, LEU168J, LEU173J, LEU26F, LYS122J, LYS170J, LYS23F, PHE19F, SER163F, SER167J, SER17F, SER24F, SER28F, THR126J, THR180J, TRP31F, TRP31J, TYR125J, TYR161F, TYR166F, TYR25F, VAL149J, VAL27F
• G-L: ALA146L, ARG147L, ARG33G, ASN148L, ASN174L, ASN179L, ASN98L, GLN121L, GLN178L, GLN29G, GLU171L, GLU20G, GLY145L, GLY172L, GLY175L, GLY176L, GLY177L, GLY21G, GLY30G, ILE22G, LEU124L, LEU168L, LEU173L, LEU26G, LYS122L, LYS170L, LYS23G, PHE19G, SER163G, SER167L, SER16G, SER17G, SER24G, SER28G, THR126L, THR180L, TRP31G, TRP31L, TYR125L, TYR161G, TYR166G, TYR25G, VAL149L, VAL27G
• I-K: ALA146I, ARG147I, ARG33K, ASN148I, ASN174I, ASN179I, ASN98I, ASP34K, GLN121I, GLN178I, GLN29K, GLU171I, GLU20K, GLY145I, GLY172I, GLY175I, GLY176I, GLY177I, GLY21K, GLY30K, ILE169I, ILE22K, LEU124I, LEU168I, LEU173I, LEU26K, LYS170I, LYS23K, PHE19K, SER163K, SER167I, SER17K, SER24K, SER28K, THR126I, THR180I, TRP31I, TRP31K, TYR125I, TYR161K, TYR166K, TYR25K, VAL149I, VAL27K
• J-L: ALA105J, ALA81J, ARG107J, ARG142J, ASN106J, ASN138J, ASN18L, ASN48J, ASN50L, ASP111J, ASP132J, ASP132L, ASP133J, ASP133L, ASP43L, GLY11L, GLY13L, GLY14L, GLY155L, GLY158L, GLY46L, HIS10L, HIS156L, HIS76L, ILE12L, ILE135J, ILE135L, LEU108J, LEU140J, LEU160L, LYS44L, MET134J, MET134L, MET137J, MET157L, MET78J, MET78L, SER131J, SER15L, SER16L, SER17L, SER77L, THR109J, THR110J, THR45L, THR47J, TRP42L, TYR139J, TYR161L, TYR49J, VAL136J, VAL136L