1XK4

crystal structure of human calprotectin(s100a8/s100a9)

• Total interactions analyzed: 66
• Total true interactions: 25
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 109
  • Norm. En. per Res.: -4.7521
• Hub Node: B(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	0.0	4.7127	-68.3693	-63.6566	44	1	4	3676	0	16	11
A-C	-56.0575	-26.9116	-399.044	-482.0131	106	10	13	15803	3	43	24
A-D	-46.3531	0.8738	-107.724	-153.2033	45	7	0	3836	2	15	14
B-C	-30.2221	0.2106	-108.214	-138.2255	46	4	0	3944	2	14	14
B-D	-74.5182	-32.1589	-411.297	-517.9741	109	10	13	16098	3	46	29
B-J	-13.0995	-0.5247	-40.8452	-54.4694	23	2	0	1801	0	14	11
B-K	0.0	0.0	-0.0277	-0.0277	5	0	0	22	0	3	4
C-D	0.0	-20.2874	-6.8397	-27.1272	17	0	0	501	0	15	14
C-H	0.0	0.0	-0.4098	-0.4098	4	0	0	112	0	0	3
E-F	0.0	4.728	-67.1941	-62.4661	43	1	4	3612	0	16	11
E-G	-59.0199	-25.4721	-404.608	-489.1	109	10	13	16046	3	49	31
E-H	-43.1495	-0.3609	-100.878	-144.3884	45	11	0	3863	2	14	14
F-G	-29.0038	1.904	-105.457	-132.5568	46	4	0	3945	1	15	14
F-H	-57.2276	-25.3483	-391.617	-474.1928	105	10	13	15715	3	44	25
F-J	0.0	0.0	-0.0013	-0.0013	4	0	0	4	0	0	4
F-L	-33.2493	-4.7724	-52.5913	-90.613	22	7	0	2073	4	13	10
G-H	0.0	-19.6907	-7.266	-26.9567	16	0	0	522	0	15	12
H-J	-28.1108	-9.4492	-54.5746	-92.1346	22	13	0	2086	3	14	11
H-L	-9.71	-32.124	-63.5055	-105.3395	50	5	0	3010	4	18	18
I-J	-8.6094	4.7272	-67.6008	-71.4829	41	1	4	3629	0	16	11
I-K	-62.5967	-18.4132	-408.185	-489.1949	109	16	13	16381	3	46	28
I-L	-30.6565	0.8571	-104.458	-134.2574	45	6	0	3848	2	15	14
J-K	-43.9925	1.0591	-113.724	-156.6574	46	4	0	4008	2	14	14
J-L	-62.1417	-31.1535	-415.89	-509.1852	109	11	13	16235	3	47	30
K-L	0.0	-23.2904	-8.4762	-31.7666	18	0	0	584	0	20	18

Interface residues

• A-B: ALA81B, ASN61A, ASN61B, ASN67A, ASN67B, ASP59A, ASP59B, ASP63A, ASP63B, GLN69A, GLN69B, GLU57A, GLU57B, GLU70A, GLU70B, ILE60A, ILE60B, ILE73A, ILE73B, ILE76A, ILE76B, LEU58A, LEU58B, LEU72A, LEU72B, LEU74A, LEU74B, LYS49A, LYS49B, LYS56A, LYS56B, LYS77A, LYS77B, LYS84A, LYS84B, MET78A, THR62A, THR62B, TRP54A, TRP54B, VAL75A, VAL75B, VAL80A, VAL80B
• A-C: ALA81A, ALA82A, ALA84C, ALA89C, ALA8A, ARG10C, ARG42C, ARG47A, ARG85C, ASN10A, ASN11C, ASN17C, ASN47C, ASN53C, ASN67A, ASP14A, ASP30C, ASP44C, GLN44A, GLN46C, GLN69A, GLN7C, GLU13C, GLU39A, GLU41A, GLU4A, GLU6A, GLU70A, GLU77C, GLU78C, GLU92C, GLU9C, GLY79A, HIS17A, HIS20C, HIS27A, HIS83A, HIS87A, HIS91C, ILE12A, ILE12C, ILE13A, ILE15C, ILE16C, ILE46A, ILE73A, ILE76A, ILE80C, LEU2A, LEU37A, LEU38A, LEU40C, LEU45C, LEU49C, LEU5A, LEU72A, LEU74A, LEU82C, LEU86C, LEU8C, LEU9A, LYS18A, LYS43C, LYS4C, LYS50C, LYS77A, LYS7A, LYS84A, LYS85A, MET1A, MET5C, MET78A, MET81C, MET83C, PHE19C, PHE26A, PHE48C, PHE68A, PHE71A, PHE76C, PHE79C, PRO29C, PRO43A, SER11A, SER20A, SER23C, SER42A, SER6C, SER75C, SER86A, SER90C, THR14C, THR18C, THR31C, THR3A, THR40A, THR87C, TRP88C, TYR16A, TYR19A, TYR22C, TYR45A, VAL15A, VAL41C, VAL75A, VAL80A
• A-D: ALA28A, ALA65A, ALA70D, ALA84D, ARG85D, ASN25A, ASN61A, ASN67A, ASN69D, ASP59A, ASP63A, ASP65D, ASP67D, ASP71D, GLN69A, GLU64D, GLU70A, GLU77D, GLU78D, GLY24A, GLY64A, HIS27A, HIS61D, ILE60A, ILE62D, ILE80D, LEU66D, LEU74D, LEU82D, LYS23A, MET63D, MET81D, PHE26A, PHE55A, PHE68A, PHE76D, PHE79D, SER75D, THR62A, THR68D, TRP88D, TYR16A, TYR30A, VAL29A, VAL66A
• B-C: ALA28B, ALA65B, ALA70C, ALA84C, ARG85C, ASN25B, ASN61B, ASN67B, ASN69C, ASP59B, ASP63B, ASP65C, ASP67C, ASP71C, GLN69B, GLU64C, GLU70B, GLU77C, GLU78C, GLY24B, GLY64B, HIS27B, HIS61C, ILE60B, ILE62C, ILE73B, ILE80C, LEU58B, LEU66C, LEU74C, LEU82C, MET63C, MET81C, PHE26B, PHE55B, PHE68B, PHE76C, PHE79C, SER75C, THR62B, THR68C, TRP88C, TYR16B, TYR30B, VAL29B, VAL66B
• B-D: ALA81B, ALA82B, ALA84D, ALA89D, ALA8B, ARG10D, ARG42D, ARG47B, ARG85D, ASN10B, ASN11D, ASN17D, ASN47D, ASN53D, ASN67B, ASP14B, ASP30D, ASP44D, GLN44B, GLN46D, GLN69B, GLN7D, GLU13D, GLU39B, GLU41B, GLU4B, GLU6B, GLU70B, GLU77D, GLU78D, GLU92D, GLU9D, GLY79B, HIS17B, HIS20D, HIS27B, HIS83B, HIS87B, HIS91D, HIS95D, ILE12B, ILE12D, ILE13B, ILE15D, ILE16D, ILE46B, ILE73B, ILE76B, ILE80D, LEU2B, LEU37B, LEU38B, LEU40D, LEU45D, LEU49D, LEU5B, LEU72B, LEU74B, LEU82D, LEU86D, LEU8D, LEU9B, LYS18B, LYS43D, LYS4D, LYS50D, LYS77B, LYS7B, LYS84B, LYS85B, LYS93D, MET1B, MET5D, MET78B, MET81D, MET83D, MET94D, PHE19D, PHE26B, PHE48D, PHE68B, PHE71B, PHE76D, PHE79D, PRO29D, PRO43B, SER11B, SER20B, SER23D, SER42B, SER6D, SER75D, SER86B, SER90D, THR14D, THR18D, THR31D, THR3B, THR40B, THR87D, TRP88D, TYR16B, TYR19B, TYR22D, TYR45B, VAL15B, VAL41D, VAL75B, VAL80B
• B-J: ARG31B, ASN25J, ASP32B, ASP33B, GLU39B, GLY24B, GLY24J, HIS17J, ILE22B, ILE22J, LEU21B, LEU21J, LYS18J, LYS23B, LYS23J, LYS35B, LYS36B, PHE26B, PHE26J, SER20J, TYR19B, TYR30B, TYR30J
• B-K: ALA70K, GLU39B, LYS36B, LYS72K, THR40B
• C-D: ALA89C, ALA89D, ARG85C, ARG85D, ASP65C, ASP65D, GLU92C, GLU92D, HIS61C, HIS91C, HIS91D, HIS95D, ILE62C, MET81C, MET81D, TRP88C, TRP88D
• C-H: LEU26C, LEU26H, LYS72C, LYS72H
• E-F: ALA81F, ASN61E, ASN61F, ASN67E, ASN67F, ASP59E, ASP59F, ASP63E, ASP63F, GLN69E, GLN69F, GLU57E, GLU57F, GLU70E, GLU70F, ILE60E, ILE60F, ILE73E, ILE73F, ILE76E, ILE76F, LEU58E, LEU58F, LEU72E, LEU72F, LEU74E, LEU74F, LYS49E, LYS49F, LYS56E, LYS56F, LYS77E, LYS77F, LYS84E, LYS84F, THR62E, THR62F, TRP54E, TRP54F, VAL75E, VAL75F, VAL80E, VAL80F
• E-G: ALA81E, ALA82E, ALA84G, ALA89G, ALA8E, ARG10G, ARG42G, ARG47E, ARG85G, ASN10E, ASN11G, ASN17G, ASN47G, ASN53G, ASN67E, ASP14E, ASP30G, ASP44G, GLN44E, GLN46G, GLN69E, GLN7G, GLU13G, GLU39E, GLU41E, GLU4E, GLU6E, GLU70E, GLU77G, GLU78G, GLU92G, GLU9G, GLY79E, HIS17E, HIS20G, HIS27E, HIS83E, HIS87E, HIS91G, HIS95G, ILE12E, ILE12G, ILE13E, ILE15G, ILE16G, ILE46E, ILE73E, ILE76E, ILE80G, LEU2E, LEU37E, LEU38E, LEU40G, LEU45G, LEU49G, LEU5E, LEU72E, LEU74E, LEU82G, LEU86G, LEU8G, LEU9E, LYS18E, LYS43G, LYS4G, LYS50G, LYS77E, LYS7E, LYS84E, LYS85E, LYS93G, MET1E, MET5G, MET78E, MET81G, MET83G, MET94G, PHE19G, PHE26E, PHE48G, PHE68E, PHE71E, PHE76G, PHE79G, PRO29G, PRO43E, SER11E, SER20E, SER23G, SER42E, SER6G, SER75G, SER86E, SER90G, THR14G, THR18G, THR31G, THR3E, THR40E, THR87G, TRP88G, TYR16E, TYR19E, TYR22G, TYR45E, VAL15E, VAL41G, VAL75E, VAL80E
• E-H: ALA28E, ALA65E, ALA70H, ALA84H, ARG85H, ASN25E, ASN61E, ASN67E, ASN69H, ASP59E, ASP63E, ASP65H, ASP67H, ASP71H, GLN69E, GLU64H, GLU70E, GLU77H, GLU78H, GLY24E, GLY64E, HIS27E, HIS61H, ILE60E, ILE62H, ILE80H, LEU66H, LEU74H, LEU82H, LYS23E, MET63H, MET81H, PHE26E, PHE55E, PHE68E, PHE76H, PHE79H, SER75H, THR62E, THR68H, TRP88H, TYR16E, TYR30E, VAL29E, VAL66E
• F-G: ALA28F, ALA65F, ALA70G, ALA84G, ARG85G, ASN25F, ASN61F, ASN67F, ASN69G, ASP59F, ASP63F, ASP65G, ASP67G, ASP71G, GLN69F, GLU64G, GLU70F, GLU77G, GLU78G, GLY24F, GLY64F, HIS27F, HIS61G, ILE60F, ILE62G, ILE73F, ILE80G, LEU58F, LEU66G, LEU74G, LEU82G, LYS23F, MET63G, MET81G, PHE26F, PHE68F, PHE76G, PHE79G, SER75G, THR62F, THR68G, TRP88G, TYR16F, TYR30F, VAL29F, VAL66F
• F-H: ALA81F, ALA82F, ALA84H, ALA89H, ALA8F, ARG10H, ARG42H, ARG47F, ARG85H, ASN10F, ASN11H, ASN17H, ASN47H, ASN53H, ASN67F, ASP14F, ASP30H, ASP44H, GLN44F, GLN46H, GLN69F, GLN7H, GLU13H, GLU39F, GLU41F, GLU4F, GLU6F, GLU70F, GLU77H, GLU78H, GLU92H, GLU9H, GLY79F, HIS17F, HIS20H, HIS27F, HIS83F, HIS87F, HIS91H, ILE12F, ILE12H, ILE13F, ILE15H, ILE16H, ILE46F, ILE73F, ILE76F, ILE80H, LEU2F, LEU37F, LEU38F, LEU40H, LEU45H, LEU49H, LEU5F, LEU72F, LEU74F, LEU82H, LEU86H, LEU8H, LEU9F, LYS18F, LYS43H, LYS4H, LYS50H, LYS77F, LYS7F, LYS84F, LYS85F, MET1F, MET5H, MET78F, MET81H, MET83H, PHE19H, PHE26F, PHE48H, PHE68F, PHE71F, PHE76H, PHE79H, PRO29H, PRO43F, SER11F, SER23H, SER42F, SER6H, SER75H, SER86F, SER90H, THR14H, THR18H, THR31H, THR3F, THR40F, THR87H, TRP88H, TYR16F, TYR19F, TYR22H, TYR45F, VAL15F, VAL41H, VAL75F, VAL80F
• F-J: MET1F, MET1J, THR3F, THR3J
• F-L: ALA8F, ARG42L, ASN53L, ASP44L, GLN21L, GLN46L, GLU39L, GLU4F, GLU6F, LEU2F, LEU40L, LEU45L, LEU5F, LYS25L, LYS43L, LYS7F, MET1F, SER11F, THR18L, THR3F, TYR22L, VAL41L
• G-H: ALA89G, ALA89H, ARG85G, ARG85H, ASP65G, ASP65H, GLU92G, GLU92H, HIS61H, HIS91G, HIS91H, HIS95G, MET81G, MET81H, TRP88G, TRP88H
• H-J: ALA8J, ARG42H, ASN53H, ASP44H, GLN21H, GLN46H, GLU39H, GLU4J, GLU6J, LEU2J, LEU40H, LEU45H, LEU5J, LYS25H, LYS43H, LYS7J, MET1J, SER11J, THR18H, THR3J, TYR22H, VAL41H
• H-L: ARG10H, ARG10L, ASN11H, ASN11L, ASN17H, ASN17L, ASN47H, ASN47L, ASP44H, ASP44L, GLN21H, GLN21L, GLN46H, GLN46L, GLN7H, GLN7L, GLU13H, GLU13L, GLU9L, GLY27H, HIS20H, HIS20L, ILE15H, ILE15L, ILE16H, ILE16L, LEU26H, LEU26L, LYS25H, LYS25L, LYS43H, LYS43L, LYS4H, LYS4L, MET5H, MET5L, PRO29H, PRO29L, SER23H, SER23L, SER6H, SER6L, THR14H, THR14L, THR18H, THR18L, TYR22H, TYR22L, VAL24H, VAL24L
• I-J: ALA81I, ASN61I, ASN61J, ASN67I, ASN67J, ASP59I, ASP59J, ASP63I, ASP63J, GLN69I, GLN69J, GLU57I, GLU57J, GLU70I, GLU70J, ILE60I, ILE60J, ILE73I, ILE73J, ILE76I, ILE76J, LEU58I, LEU58J, LEU72I, LEU72J, LEU74I, LEU74J, LYS56I, LYS56J, LYS77I, LYS77J, LYS84I, LYS84J, THR62I, THR62J, TRP54I, TRP54J, VAL75I, VAL75J, VAL80I, VAL80J
• I-K: ALA81I, ALA82I, ALA84K, ALA89K, ALA8I, ARG10K, ARG42K, ARG47I, ARG85K, ASN10I, ASN11K, ASN17K, ASN47K, ASN53K, ASN67I, ASP14I, ASP30K, ASP44K, GLN44I, GLN46K, GLN69I, GLN7K, GLU13K, GLU39I, GLU41I, GLU4I, GLU6I, GLU70I, GLU77K, GLU78K, GLU92K, GLU9K, GLY79I, HIS17I, HIS20K, HIS27I, HIS83I, HIS87I, HIS91K, HIS95K, ILE12I, ILE12K, ILE13I, ILE15K, ILE16K, ILE46I, ILE73I, ILE76I, ILE80K, LEU2I, LEU37I, LEU38I, LEU40K, LEU45K, LEU49K, LEU5I, LEU72I, LEU74I, LEU82K, LEU86K, LEU8K, LEU9I, LYS18I, LYS43K, LYS4K, LYS50K, LYS77I, LYS7I, LYS84I, LYS85I, LYS93K, MET1I, MET5K, MET78I, MET81K, MET83K, MET94K, PHE19K, PHE26I, PHE48K, PHE68I, PHE71I, PHE76K, PHE79K, PRO29K, PRO43I, SER11I, SER20I, SER23K, SER42I, SER6K, SER75K, SER86I, SER90K, THR14K, THR18K, THR31K, THR3I, THR40I, THR87K, TRP88K, TYR16I, TYR19I, TYR22K, TYR45I, VAL15I, VAL41K, VAL75I, VAL80I
• I-L: ALA28I, ALA65I, ALA70L, ALA84L, ARG85L, ASN25I, ASN61I, ASN67I, ASN69L, ASP59I, ASP63I, ASP65L, ASP67L, ASP71L, GLN69I, GLU64L, GLU70I, GLU77L, GLU78L, GLY24I, GLY64I, HIS27I, HIS61L, ILE60I, ILE62L, ILE80L, LEU66L, LEU74L, LEU82L, LYS23I, MET63L, MET81L, PHE26I, PHE55I, PHE68I, PHE76L, PHE79L, SER75L, THR62I, THR68L, TRP88L, TYR16I, TYR30I, VAL29I, VAL66I
• J-K: ALA28J, ALA65J, ALA70K, ALA84K, ARG85K, ASN25J, ASN61J, ASN67J, ASN69K, ASP59J, ASP63J, ASP65K, ASP67K, ASP71K, GLN69J, GLU64K, GLU70J, GLU77K, GLU78K, GLY24J, GLY64J, HIS27J, HIS61K, ILE60J, ILE62K, ILE73J, ILE80K, LEU58J, LEU66K, LEU74K, LEU82K, MET63K, MET81K, PHE26J, PHE55J, PHE68J, PHE76K, PHE79K, SER75K, THR62J, THR68K, TRP88K, TYR16J, TYR30J, VAL29J, VAL66J
• J-L: ALA81J, ALA82J, ALA84L, ALA89L, ALA8J, ARG10L, ARG42L, ARG47J, ARG85L, ASN10J, ASN11L, ASN17L, ASN47L, ASN53L, ASN67J, ASP14J, ASP30L, ASP44L, GLN44J, GLN46L, GLN69J, GLN7L, GLU13L, GLU39J, GLU41J, GLU4J, GLU6J, GLU70J, GLU77L, GLU78L, GLU92L, GLU9L, GLY79J, HIS17J, HIS20L, HIS27J, HIS83J, HIS87J, HIS91L, HIS95L, ILE12J, ILE12L, ILE13J, ILE15L, ILE16L, ILE46J, ILE73J, ILE76J, ILE80L, LEU2J, LEU37J, LEU38J, LEU40L, LEU45L, LEU49L, LEU5J, LEU72J, LEU74J, LEU82L, LEU86L, LEU8L, LEU9J, LYS18J, LYS43L, LYS4L, LYS50L, LYS77J, LYS7J, LYS84J, LYS85J, LYS93L, MET1J, MET5L, MET78J, MET81L, MET83L, MET94L, PHE19L, PHE26J, PHE48L, PHE68J, PHE71J, PHE76L, PHE79L, PRO29L, PRO43J, SER11J, SER20J, SER23L, SER42J, SER6L, SER75L, SER86J, SER90L, THR14L, THR18L, THR31L, THR3J, THR40J, THR87L, TRP88L, TYR16J, TYR19J, TYR22L, TYR45J, VAL15J, VAL41L, VAL75J, VAL80J
• K-L: ALA89K, ALA89L, ARG85K, ARG85L, ASP65K, ASP65L, GLU92K, GLU92L, HIS61K, HIS61L, HIS91K, HIS91L, HIS95K, HIS95L, ILE62K, MET81L, TRP88K, TRP88L