3KS2

crystal structure of type-iii secretion chaperone ipgc from shigella flexneri (residues 10-155)

• Total interactions analyzed: 153
• Total true interactions: 29
• Strongest Interaction:
  • Chains: P-R
  • Int. Res.: 70
  • Norm. En. per Res.: -2.9261
• Hub Node: E(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	0.0	16.1522	-219.09	-202.9378	119	17	13	11890	0	24	35
B-H	0.0	0.0	-0.1841	-0.1841	3	0	0	26	0	0	0
C-D	0.0	15.1618	-247.395	-232.2332	123	15	13	12492	0	22	36
C-E	0.0	-10.6355	-4.9972	-15.6327	18	0	0	412	1	6	9
D-E	0.0	46.9407	-12.8172	34.1235	39	6	0	849	0	6	19
D-F	0.0	-6.1043	-2.708	-8.8124	13	0	0	271	0	2	7
E-F	0.0	12.6897	-218.467	-205.7773	121	10	11	11811	0	21	34
E-P	0.0	0.0	-0.1306	-0.1306	4	0	0	23	0	1	2
E-Q	0.0	0.0	-0.1859	-0.1859	5	0	0	43	0	1	1
F-Q	0.0	0.0	-0.0003	-0.0003	2	0	0	1	0	0	0
F-R	0.0	0.0	-0.0008	-0.0008	4	0	0	2	0	0	0
G-H	0.0	8.9391	-229.694	-220.7549	126	11	12	12338	0	20	35
G-K	0.0	-12.9522	-11.4858	-24.4381	15	0	0	621	0	8	13
G-L	0.0	83.7357	-16.5933	67.1424	16	3	0	724	0	0	19
H-L	0.0	-3.4121	-0.09	-3.5021	5	0	0	51	0	5	4
I-J	0.0	13.7524	-211.65	-197.8976	118	18	12	11723	0	23	36
I-Q	-11.8041	-14.8064	-7.6184	-34.229	17	1	0	478	1	6	9
I-R	0.0	24.1215	-4.5004	19.6211	35	14	0	1119	0	4	14
J-Q	0.0	0.0	-0.581	-0.581	5	0	0	118	0	0	0
J-R	0.0	-3.645	-13.7919	-17.4369	19	3	0	744	0	6	7
K-L	0.0	15.9557	-215.864	-199.9084	117	21	12	12364	0	23	36
M-N	0.0	23.9676	-190.346	-166.3784	118	24	10	11785	0	25	39
M-Q	0.0	-1.1586	-0.7021	-1.8607	12	0	0	226	0	8	7
N-P	-14.8	-2.7506	68.3822	50.8315	28	34	0	1566	0	11	9
N-Q	0.0	24.7898	-3.9953	20.7945	15	0	0	379	0	2	14
N-R	0.0	19.2658	-2.9921	16.2737	12	0	0	273	0	5	12
O-P	0.0	12.6639	-242.948	-230.2841	124	11	13	12273	0	20	35
P-R	-3.0031	-40.9344	-160.887	-204.8245	70	47	8	9296	2	30	22
Q-R	-8.1441	-9.9599	-173.61	-191.714	127	58	11	14472	1	21	33

Interface residues

• A-B: ALA18A, ALA18B, ALA23A, ALA23B, ALA30A, ALA30B, ALA43A, ALA43B, ALA55A, ALA55B, ALA89A, ALA89B, ALA90A, ALA90B, ALA94A, ALA94B, ALA96A, ALA98A, ALA98B, ARG51A, ARG51B, ARG60A, ARG60B, ASN20A, ASN20B, ASN29A, ASN29B, ASP27A, ASP27B, ASP38A, ASP38B, ASP45A, ASP45B, ASP91A, ASP91B, CYS63A, CYS63B, GLN85A, GLN85B, GLN87A, GLN87B, GLN88A, GLN88B, GLU53A, GLU53B, GLU54A, GLU54B, GLU56A, GLU56B, GLY100A, GLY100B, GLY22A, GLY22B, ILE19A, ILE19B, ILE28A, ILE28B, ILE31A, ILE31B, ILE39A, ILE39B, ILE52A, ILE52B, ILE64A, ILE64B, ILE73A, ILE73B, LEU25A, LEU25B, LEU62A, LEU62B, LEU76A, LEU76B, LEU92A, LEU92B, LEU99A, LEU99B, LYS122A, LYS26A, LYS26B, LYS49A, LYS49B, LYS83A, LYS83B, MET35A, MET35B, MET36A, MET36B, PHE46A, PHE46B, PHE58A, PHE58B, PHE59A, PHE59B, PHE61A, PHE61B, PHE67A, PHE67B, PHE97A, PHE97B, PRO32A, PRO32B, SER21A, SER21B, THR24A, THR24B, TYR40A, TYR42A, TYR42B, TYR65A, TYR65B, TYR68A, TYR68B, TYR80A, TYR80B, VAL57A, VAL57B, VAL95A, VAL95B
• B-H: ALA18H, ARG116B, GLU84B
• C-D: ALA18C, ALA18D, ALA23C, ALA23D, ALA30C, ALA30D, ALA43C, ALA43D, ALA55C, ALA55D, ALA89C, ALA89D, ALA90C, ALA90D, ALA94C, ALA94D, ALA96C, ALA96D, ALA98C, ALA98D, ARG51C, ARG51D, ARG60C, ARG60D, ASN20C, ASN20D, ASN29C, ASN29D, ASP27C, ASP27D, ASP38C, ASP38D, ASP45C, ASP45D, ASP91C, ASP91D, CYS63C, CYS63D, GLN114C, GLN85C, GLN85D, GLN87C, GLN87D, GLN88C, GLN88D, GLU53C, GLU53D, GLU54C, GLU54D, GLU56C, GLU56D, GLY100C, GLY100D, GLY22C, GLY22D, ILE19C, ILE19D, ILE28C, ILE28D, ILE31C, ILE31D, ILE39C, ILE39D, ILE52C, ILE52D, ILE64C, ILE64D, ILE73C, ILE73D, LEU25C, LEU25D, LEU62C, LEU62D, LEU76C, LEU76D, LEU92C, LEU92D, LEU99C, LEU99D, LYS122C, LYS122D, LYS26C, LYS26D, LYS49C, LYS49D, LYS83C, LYS83D, MET35C, MET35D, MET36C, MET36D, PHE46C, PHE46D, PHE58C, PHE58D, PHE59C, PHE59D, PHE61C, PHE61D, PHE67C, PHE67D, PHE97C, PHE97D, PRO32C, PRO32D, SER21C, SER21D, THR24C, THR24D, TYR40C, TYR42C, TYR42D, TYR65C, TYR65D, TYR68C, TYR68D, TYR80C, TYR80D, TYR93D, VAL57C, VAL57D, VAL95C, VAL95D
• C-E: ALA119C, ALA18C, ASN135E, ASP136E, ASP91C, GLN114C, GLN87C, GLU137E, ILE141E, ILE19C, ILE28E, LEU117C, LYS118C, LYS122C, LYS138E, LYS140E, PRO32E, SER134E
• D-E: ALA23D, ALA30D, ASN102E, ASN135E, ASN69D, ASP103E, ASP136E, ASP27D, ASP33D, ASP33E, ASP34E, ASP37E, ASP38E, ASP45E, ASP66D, ASP71E, GLU137E, GLY22D, HIS133E, ILE28D, LEU139E, LEU25D, LEU99D, LYS101E, LYS138E, LYS140E, LYS26D, MET35E, PHE67D, PRO32E, SER134E, SER21D, SER41E, THR105E, THR24D, TYR104E, TYR40E, TYR65D, TYR68D
• D-F: ARG116F, ASN102D, ASN135D, GLN132D, GLN85F, GLU84F, HIS133D, ILE82F, LEU117F, LYS101D, LYS118F, LYS83F, PHE86F
• E-F: ALA18E, ALA18F, ALA23E, ALA23F, ALA30E, ALA30F, ALA43E, ALA43F, ALA55E, ALA55F, ALA89E, ALA89F, ALA90E, ALA90F, ALA94E, ALA94F, ALA96E, ALA96F, ALA98E, ALA98F, ARG51E, ARG51F, ARG60E, ARG60F, ASN20E, ASN20F, ASN29E, ASN29F, ASP27E, ASP27F, ASP38E, ASP38F, ASP45E, ASP45F, ASP91E, ASP91F, CYS63E, CYS63F, GLN85E, GLN85F, GLN87E, GLN87F, GLN88E, GLN88F, GLU53E, GLU53F, GLU54E, GLU54F, GLU56E, GLU56F, GLY100E, GLY100F, GLY22E, GLY22F, ILE19E, ILE19F, ILE28E, ILE28F, ILE31E, ILE31F, ILE39E, ILE39F, ILE52E, ILE52F, ILE64E, ILE64F, ILE73E, ILE73F, LEU25E, LEU25F, LEU62E, LEU62F, LEU76E, LEU76F, LEU92E, LEU92F, LEU99E, LEU99F, LYS122E, LYS26E, LYS26F, LYS49E, LYS49F, LYS83E, LYS83F, MET35E, MET35F, MET36E, MET36F, PHE46E, PHE46F, PHE58E, PHE58F, PHE59E, PHE59F, PHE61E, PHE61F, PHE67E, PHE67F, PHE97E, PHE97F, PRO32E, PRO32F, SER21E, SER21F, THR24E, THR24F, TYR40E, TYR42E, TYR42F, TYR65E, TYR65F, TYR68E, TYR68F, TYR80E, TYR80F, TYR93E, VAL57E, VAL57F, VAL95E, VAL95F
• E-P: ASN135P, GLU125E, LEU121E, LYS122E
• E-Q: ALA23E, ARG116Q, GLU84Q, GLY22E, THR24E
• F-Q: GLY50Q, TYR68F
• F-R: ALA18F, ASN20F, LYS138R, TYR44R
• G-H: ALA18G, ALA18H, ALA23G, ALA23H, ALA30G, ALA30H, ALA43G, ALA43H, ALA55G, ALA55H, ALA89G, ALA89H, ALA90G, ALA90H, ALA94G, ALA94H, ALA96G, ALA96H, ALA98G, ALA98H, ARG51G, ARG51H, ARG60G, ARG60H, ASN20G, ASN20H, ASN29G, ASN29H, ASP27G, ASP27H, ASP38G, ASP38H, ASP45G, ASP45H, ASP91G, ASP91H, CYS63G, CYS63H, GLN114G, GLN114H, GLN85G, GLN85H, GLN87G, GLN87H, GLN88G, GLN88H, GLU53G, GLU53H, GLU54G, GLU54H, GLU56G, GLU56H, GLY100G, GLY100H, GLY22G, GLY22H, ILE19G, ILE19H, ILE28G, ILE28H, ILE31G, ILE31H, ILE39G, ILE39H, ILE52G, ILE52H, ILE64G, ILE64H, ILE73G, ILE73H, LEU117G, LEU117H, LEU25G, LEU25H, LEU62G, LEU62H, LEU76G, LEU76H, LEU92G, LEU92H, LEU99G, LEU99H, LYS122G, LYS122H, LYS26G, LYS26H, LYS49G, LYS49H, LYS83G, LYS83H, MET35G, MET35H, MET36G, MET36H, PHE46G, PHE46H, PHE58G, PHE58H, PHE59G, PHE59H, PHE61G, PHE61H, PHE67G, PHE67H, PHE97G, PHE97H, PRO32G, PRO32H, SER21G, SER21H, THR24G, THR24H, TYR40G, TYR42G, TYR42H, TYR65G, TYR65H, TYR68G, TYR68H, TYR80G, TYR80H, TYR93H, VAL57G, VAL57H, VAL95G, VAL95H
• G-K: ALA119K, ASN135G, ASP136G, GLN87K, GLU137G, ILE153K, LEU117K, LEU139G, LYS101G, LYS118K, LYS138G, LYS140G, LYS154K, PRO120K, SER134G
• G-L: ASP33G, ASP33L, ASP34G, ASP34L, ASP37G, ASP37L, ASP38G, ASP38L, ILE31G, MET35G, MET35L, MET36G, MET36L, PRO32G, PRO32L, SER41L
• H-L: ASN135L, ASP136L, GLU137L, LYS118H, LYS138L
• I-J: ALA18I, ALA18J, ALA23I, ALA23J, ALA30I, ALA30J, ALA43I, ALA43J, ALA55I, ALA55J, ALA89I, ALA89J, ALA90I, ALA90J, ALA94I, ALA94J, ALA96I, ALA98I, ALA98J, ARG51I, ARG51J, ARG60I, ARG60J, ASN20I, ASN20J, ASN29I, ASN29J, ASP27I, ASP27J, ASP38I, ASP38J, ASP45I, ASP45J, ASP91I, ASP91J, CYS63I, CYS63J, GLN85I, GLN85J, GLN87I, GLN87J, GLN88I, GLN88J, GLU53I, GLU53J, GLU54I, GLU54J, GLU56I, GLU56J, GLY100I, GLY100J, GLY22I, GLY22J, ILE19I, ILE19J, ILE28I, ILE28J, ILE31I, ILE31J, ILE39I, ILE39J, ILE52I, ILE52J, ILE64I, ILE64J, ILE73I, ILE73J, LEU25I, LEU25J, LEU62I, LEU62J, LEU76I, LEU76J, LEU92I, LEU92J, LEU99I, LEU99J, LYS122I, LYS26I, LYS26J, LYS49I, LYS49J, LYS83I, LYS83J, MET35I, MET35J, MET36I, MET36J, PHE46I, PHE46J, PHE58I, PHE58J, PHE59I, PHE59J, PHE61I, PHE61J, PHE67I, PHE67J, PHE97I, PRO32I, PRO32J, SER21I, SER21J, THR24I, THR24J, TYR40I, TYR42I, TYR42J, TYR65I, TYR65J, TYR68I, TYR68J, TYR80I, TYR80J, VAL57I, VAL57J, VAL95I, VAL95J
• I-Q: ALA119Q, ALA18Q, ASN135I, ASP136I, ASP91Q, GLN114Q, GLN87Q, GLU137I, ILE141I, ILE19Q, ILE28I, LEU117Q, LYS122Q, LYS138I, LYS140I, PRO32I, SER134I
• I-R: ALA23R, ALA30R, ASN102I, ASN135I, ASN20R, ASN69R, ASP103I, ASP136I, ASP33I, ASP33R, ASP34I, ASP37I, ASP38I, ASP66R, ASP71I, GLU137I, GLY22R, ILE28R, LEU25R, LEU99R, LYS101I, LYS138I, LYS140I, LYS26R, MET35I, MET36I, PHE67R, PRO32I, SER134I, SER21R, SER41I, THR24R, TYR40I, TYR65R, TYR68R
• J-Q: ALA18Q, GLN85J, GLN87J, GLN88J, ILE19Q
• J-R: ALA98R, ARG116J, ASN102R, ASN135R, ASP103R, GLN132R, GLN85J, GLU84J, GLY100R, HIS133R, ILE82J, LEU117J, LEU99R, LYS101R, LYS118J, LYS83J, PHE86J, SER134R, TYR104R
• K-L: ALA18K, ALA18L, ALA23K, ALA23L, ALA30K, ALA30L, ALA43K, ALA43L, ALA55K, ALA55L, ALA90K, ALA90L, ALA94K, ALA94L, ALA96K, ALA98K, ALA98L, ARG51K, ARG51L, ARG60K, ARG60L, ASN20K, ASN20L, ASN29K, ASN29L, ASP27K, ASP27L, ASP38K, ASP38L, ASP45K, ASP45L, ASP91K, ASP91L, CYS63K, CYS63L, GLN85K, GLN85L, GLN87K, GLN87L, GLN88K, GLN88L, GLU53K, GLU53L, GLU54K, GLU54L, GLU56K, GLU56L, GLY100K, GLY100L, GLY22K, GLY22L, ILE19K, ILE19L, ILE28K, ILE28L, ILE31K, ILE31L, ILE39K, ILE39L, ILE52K, ILE52L, ILE64K, ILE64L, ILE73K, ILE73L, LEU25K, LEU25L, LEU62K, LEU62L, LEU76K, LEU76L, LEU92K, LEU92L, LEU99K, LEU99L, LYS26K, LYS26L, LYS49K, LYS49L, LYS83K, LYS83L, MET35K, MET35L, MET36K, MET36L, PHE46K, PHE46L, PHE58K, PHE58L, PHE59K, PHE59L, PHE61K, PHE61L, PHE67K, PHE67L, PHE97K, PHE97L, PRO32K, PRO32L, SER21K, SER21L, THR24K, THR24L, TYR40K, TYR40L, TYR42K, TYR42L, TYR65K, TYR65L, TYR68K, TYR68L, TYR80K, TYR80L, VAL57K, VAL57L, VAL95K, VAL95L
• M-N: ALA18M, ALA18N, ALA23M, ALA23N, ALA30M, ALA30N, ALA43M, ALA43N, ALA55M, ALA55N, ALA89M, ALA89N, ALA90M, ALA90N, ALA94M, ALA94N, ALA98M, ALA98N, ARG51M, ARG51N, ARG60M, ARG60N, ASN20M, ASN20N, ASN29M, ASN29N, ASP27M, ASP27N, ASP38M, ASP38N, ASP45M, ASP45N, ASP91M, ASP91N, CYS63M, CYS63N, GLN85M, GLN85N, GLN87M, GLN87N, GLN88M, GLN88N, GLU53M, GLU53N, GLU54M, GLU54N, GLU56M, GLU56N, GLY100M, GLY22M, GLY22N, ILE19M, ILE19N, ILE28M, ILE28N, ILE31M, ILE31N, ILE39M, ILE39N, ILE52M, ILE52N, ILE64M, ILE64N, ILE73M, ILE73N, LEU25M, LEU25N, LEU62M, LEU62N, LEU76M, LEU76N, LEU92M, LEU92N, LEU99M, LEU99N, LYS122M, LYS26M, LYS26N, LYS49M, LYS49N, LYS83M, LYS83N, MET35M, MET35N, MET36M, MET36N, PHE46M, PHE46N, PHE58M, PHE58N, PHE59M, PHE59N, PHE61M, PHE61N, PHE67M, PHE67N, PHE97M, PRO32M, PRO32N, SER21M, SER21N, SER41M, THR24M, THR24N, TYR40M, TYR40N, TYR42M, TYR42N, TYR65M, TYR65N, TYR68M, TYR68N, TYR80M, TYR80N, VAL57M, VAL57N, VAL95M, VAL95N
• M-Q: ALA119M, ASN135Q, ASP136Q, GLU137Q, ILE141Q, LEU121M, LYS101Q, LYS118M, LYS122M, LYS138Q, LYS154M, PRO120M
• N-P: ALA119P, ALA123P, ASN102N, ASN135N, ASP103N, ASP136N, ASP152P, GLN114P, GLN151P, GLU137N, GLY100N, HIS133N, ILE150P, ILE153P, LEU115P, LEU117P, LEU121P, LEU99N, LYS101N, LYS118P, LYS122P, LYS138N, LYS140N, LYS154P, PHE97N, PRO120P, SER134N, TYR104N
• N-Q: ALA23N, ALA30N, ASN29N, ASP33N, ASP33Q, ASP34N, ASP34Q, ASP37Q, ASP38Q, ILE28N, ILE31N, LYS101Q, MET35Q, PRO32N, PRO32Q
• N-R: ARG116R, ASN102N, ASN135N, ASP33N, ASP34N, GLU53R, GLU84R, ILE153R, LYS101N, LYS118R, LYS83R, PHE86R
• O-P: ALA18O, ALA18P, ALA23O, ALA23P, ALA30O, ALA30P, ALA43O, ALA43P, ALA55O, ALA55P, ALA89O, ALA89P, ALA90O, ALA90P, ALA94O, ALA94P, ALA96O, ALA96P, ALA98O, ALA98P, ARG51O, ARG51P, ARG60O, ARG60P, ASN20O, ASN20P, ASN29O, ASN29P, ASP27O, ASP27P, ASP38O, ASP38P, ASP45O, ASP45P, ASP91O, ASP91P, CYS63O, CYS63P, GLN114O, GLN114P, GLN85O, GLN85P, GLN87O, GLN87P, GLN88O, GLN88P, GLU53O, GLU53P, GLU54O, GLU54P, GLU56O, GLU56P, GLY100O, GLY100P, GLY22O, GLY22P, ILE19O, ILE19P, ILE28O, ILE28P, ILE31O, ILE31P, ILE39O, ILE39P, ILE52P, ILE64O, ILE64P, ILE73O, ILE73P, LEU117P, LEU25O, LEU25P, LEU62O, LEU62P, LEU76O, LEU76P, LEU92O, LEU92P, LEU99O, LEU99P, LYS122O, LYS122P, LYS26O, LYS26P, LYS49O, LYS49P, LYS83O, LYS83P, MET35O, MET35P, MET36O, MET36P, PHE46O, PHE46P, PHE58O, PHE58P, PHE59O, PHE59P, PHE61O, PHE61P, PHE67O, PHE67P, PHE97O, PHE97P, PRO32O, PRO32P, SER21O, SER21P, THR24O, THR24P, TYR40O, TYR42O, TYR42P, TYR65O, TYR65P, TYR68O, TYR68P, TYR80O, TYR80P, TYR93P, VAL57O, VAL57P, VAL95O, VAL95P
• P-R: ALA119P, ALA119R, ALA123P, ALA123R, ALA143P, ALA143R, ALA149P, ALA149R, ARG116P, ARG116R, ASP148P, ASP148R, ASP152P, ASP152R, CYS113P, CYS113R, GLN112P, GLN112R, GLN114P, GLN114R, GLN144P, GLN144R, GLN151P, GLN151R, GLN81P, GLN81R, GLU137P, GLU137R, GLU84P, GLU84R, GLY111P, GLY111R, HIS109P, HIS109R, ILE141P, ILE141R, ILE150P, ILE150R, ILE153P, ILE153R, LEU115P, LEU115R, LEU117P, LEU117R, LEU139P, LEU139R, LEU147P, LEU147R, LYS118P, LYS118R, LYS138P, LYS138R, LYS140P, LYS140R, LYS142P, LYS142R, LYS154P, LYS154R, PHE108P, PHE108R, PHE127P, PHE127R, PHE86P, PHE86R, PRO120P, PRO120R, SER145P, SER145R, TYR146P, TYR146R
• Q-R: ALA18Q, ALA18R, ALA23Q, ALA23R, ALA30Q, ALA30R, ALA55Q, ALA55R, ALA77R, ALA89Q, ALA89R, ALA90Q, ALA90R, ALA94Q, ALA94R, ALA96Q, ALA96R, ALA98Q, ALA98R, ARG51Q, ARG51R, ARG60Q, ARG60R, ASN20Q, ASN20R, ASN29Q, ASN29R, ASP27Q, ASP27R, ASP34Q, ASP34R, ASP38Q, ASP38R, ASP91Q, ASP91R, CYS63Q, CYS63R, GLN114Q, GLN114R, GLN85Q, GLN85R, GLN87Q, GLN87R, GLN88Q, GLN88R, GLU53Q, GLU53R, GLU54Q, GLU54R, GLU56Q, GLU56R, GLY100Q, GLY100R, GLY22Q, GLY22R, ILE19Q, ILE19R, ILE28Q, ILE28R, ILE31Q, ILE31R, ILE39Q, ILE39R, ILE52R, ILE64Q, ILE64R, ILE73Q, ILE73R, LEU117Q, LEU117R, LEU25Q, LEU25R, LEU62Q, LEU62R, LEU76Q, LEU76R, LEU92Q, LEU92R, LEU99Q, LEU99R, LYS122Q, LYS122R, LYS26Q, LYS26R, LYS49Q, LYS49R, LYS83Q, LYS83R, MET35Q, MET35R, MET36Q, MET36R, PHE46Q, PHE46R, PHE58Q, PHE58R, PHE59Q, PHE59R, PHE61Q, PHE61R, PHE67Q, PHE67R, PHE86Q, PHE86R, PHE97Q, PHE97R, PRO32Q, PRO32R, SER21Q, SER21R, THR110R, THR24Q, THR24R, TYR42Q, TYR42R, TYR65Q, TYR65R, TYR68Q, TYR68R, TYR80Q, TYR80R, TYR93Q, TYR93R, VAL57Q, VAL57R, VAL95Q, VAL95R