3E1M

crystal structure of e. coli bacterioferritin (bfr) obtained after soaking apo-bfr crystals for 2.5 minutes in fe2+ (2.5m fe(ii)-bfr)

• Total interactions analyzed: 66
• Total true interactions: 24
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 100
  • Norm. En. per Res.: -4.2621
• Hub Node: B(5)

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	-60.0306	-141.5421	-224.285	-425.8577	101	10	7	10234	10	24	23
A-C	-24.5721	-8.6771	-91.7933	-125.0426	48	6	1	4952	2	22	15
A-J	-14.632	5.4409	-133.377	-142.5681	58	2	5	5520	6	37	36
B-C	-14.3343	4.9655	-128.343	-137.7118	56	1	5	5345	6	36	36
B-G	-30.722	-7.9368	-111.174	-149.8329	50	6	2	5087	2	22	15
B-H	-14.2977	5.4858	-127.346	-136.1579	55	0	5	5307	6	36	36
B-J	-24.3638	32.1153	-101.182	-93.4305	49	16	1	5052	2	22	15
B-K	0.0	0.0	-5.643	-5.643	14	1	0	325	0	2	1
C-D	-60.02	-143.7078	-222.487	-426.2148	100	12	7	10246	10	24	23
C-H	-14.4261	5.294	-134.899	-144.0311	59	2	5	5512	6	37	36
D-H	-23.8027	-8.7119	-92.8913	-125.4058	49	7	1	4958	2	22	15
E-F	-51.2685	-145.851	-216.34	-413.4595	100	7	7	10149	10	24	23
E-I	-30.5225	31.0962	-99.9769	-99.4032	49	13	2	5160	2	22	15
F-I	-14.3342	5.0187	-128.637	-137.9525	56	0	5	5347	6	36	36
F-K	-14.4861	5.7662	-133.419	-142.1389	58	2	5	5496	6	37	36
F-L	-23.6616	32.2677	-96.8028	-88.1967	49	15	1	5016	2	22	15
G-H	-55.7635	-144.9934	-221.027	-421.7838	100	10	7	10221	10	24	23
G-J	0.0	0.0	-2.8187	-2.8187	14	0	0	258	0	2	1
G-K	-24.1339	-13.9381	-89.511	-127.583	48	12	1	4977	2	22	15
G-L	-14.1997	5.1175	-127.727	-136.8092	56	0	5	5329	6	36	36
I-J	-51.9303	-144.569	-215.244	-411.7433	100	7	7	10120	10	24	23
I-K	-14.0128	6.1638	-128.429	-136.278	58	0	5	5355	6	36	36
J-K	-30.0927	31.2494	-101.199	-100.0423	50	14	2	5203	2	22	15
K-L	-60.1898	-142.0635	-223.996	-426.2493	101	10	7	10254	10	24	23

Interface residues

• A-B: ALA29A, ALA29B, ALA55A, ALA55B, ARG30A, ARG30B, ARG57A, ARG57B, ARG61A, ARG61B, ASN23A, ASN23B, ASN34A, ASN34B, ASN41A, ASN41B, ASN70A, ASN70B, ASN78A, ASN78B, ASP56A, ASP56B, ASP73A, ASP73B, GLN24A, GLN24B, GLN72A, GLN72B, GLU60A, GLU60B, GLU66A, GLU66B, GLU81A, GLU81B, GLY67A, GLY67B, GLY75A, GLY75B, GLY80A, GLY80B, HIS28A, HIS28B, ILE22A, ILE22B, ILE49A, ILE49B, ILE59A, ILE59B, ILE62A, ILE62B, ILE79A, ILE79B, LEU15A, LEU15B, LEU19A, LEU19B, LEU27A, LEU27B, LEU63A, LEU63B, LEU65A, LEU65B, LEU68A, LEU68B, LEU71A, LEU71B, LEU74A, LEU74B, LEU77A, LEU77B, LYS33A, LYS33B, LYS53A, LYS53B, LYS76A, LYS76B, MET1A, MET1B, MET31A, MET31B, MET52A, MET52B, MET86A, MET86B, PHE26A, PHE26B, PHE32A, PHE32B, PHE64A, PHE64B, PRO69A, PRO69B, SER48B, TRP35A, TRP35B, TYR25A, TYR25B, TYR45A, TYR45B, VAL20A, VAL20B
• A-C: ALA152A, ALA152C, ARG155A, ARG155C, ARG39C, ASN148A, ASN148C, ASN34A, ASP132C, ASP139C, ASP82A, GLN142C, GLN147A, GLN147C, GLN151A, GLN151C, GLN153A, GLN153C, GLU135C, GLU137C, GLU156A, GLU156C, GLU157C, GLU81A, GLY145C, GLY158C, GLY36A, ILE141C, ILE154A, ILE154C, LEU140C, LEU146A, LEU146C, LEU150A, LEU150C, LEU37A, LYS143C, LYS33A, LYS38A, MET144C, MET31A, PHE32A, THR136C, TRP133C, TRP35A, TYR149A, TYR149C, VAL83A
• A-J: ALA104J, ALA108A, ALA98J, ARG102J, ARG117A, ARG117J, ARG125J, ARG57A, ARG61A, ASP109A, ASP109J, ASP113A, ASP118A, ASP118J, ASP126J, ASP132J, ASP139J, GLU103J, GLU122A, GLU122J, GLU127J, GLU128J, GLU135J, GLU60A, GLU66A, GLY106A, GLY106J, GLY129J, GLY3A, HIS112A, HIS130J, ILE105A, ILE105J, ILE121A, ILE121J, ILE123J, ILE131J, LEU101J, LEU124J, LEU134J, LEU63A, LEU65A, LEU91J, LEU95J, LYS2A, LYS99J, MET119A, MET120J, MET1A, PHE64A, SER116A, THR136J, TRP133J, TYR107J, TYR114A, TYR114J, VAL111A, VAL115A
• B-C: ALA104C, ALA108B, ALA98C, ARG102C, ARG117B, ARG117C, ARG125C, ARG57B, ARG61B, ASP109B, ASP109C, ASP113B, ASP118B, ASP118C, ASP126C, ASP132C, ASP139C, GLU103C, GLU122B, GLU122C, GLU127C, GLU128C, GLU135C, GLU60B, GLU66B, GLY106C, GLY129C, GLY3B, HIS112B, HIS130C, ILE105B, ILE105C, ILE121B, ILE121C, ILE123C, ILE131C, LEU101C, LEU124C, LEU63B, LEU65B, LEU91C, LEU95C, LYS2B, LYS99C, MET119B, MET120C, MET1B, PHE64B, SER116B, THR136C, TRP133C, TYR107C, TYR114B, TYR114C, VAL111B, VAL115B
• B-G: ALA152B, ALA152G, ARG155B, ARG155G, ARG39B, ASN148B, ASN148G, ASN34G, ASP132B, ASP139B, ASP82G, GLN142B, GLN147B, GLN147G, GLN151B, GLN151G, GLN153B, GLN153G, GLU135B, GLU137B, GLU156B, GLU156G, GLU157B, GLU81G, GLY145B, GLY158B, GLY158G, GLY36G, ILE141B, ILE154B, ILE154G, LEU140B, LEU146B, LEU146G, LEU150B, LEU150G, LEU37G, LYS143B, LYS33G, LYS38G, MET144B, MET31G, PHE32G, THR136B, TRP133B, TRP35G, TYR149B, TYR149G, VAL43B, VAL83G
• B-H: ALA104B, ALA108H, ALA98B, ARG102B, ARG117B, ARG117H, ARG125B, ARG57H, ARG61H, ASP109B, ASP109H, ASP113H, ASP118B, ASP118H, ASP126B, ASP132B, ASP139B, GLU103B, GLU122B, GLU122H, GLU127B, GLU128B, GLU135B, GLU60H, GLU66H, GLY106B, GLY129B, GLY3H, HIS112H, HIS130B, ILE105B, ILE105H, ILE121B, ILE121H, ILE123B, ILE131B, LEU101B, LEU124B, LEU65H, LEU91B, LEU95B, LYS2H, LYS99B, MET119H, MET120B, MET1H, PHE64H, SER116H, THR136B, TRP133B, TYR107B, TYR114B, TYR114H, VAL111H, VAL115H
• B-J: ALA152B, ALA152J, ARG155B, ARG155J, ARG39J, ASN148B, ASN148J, ASN34B, ASP132J, ASP139J, ASP82B, GLN142J, GLN147B, GLN147J, GLN151B, GLN151J, GLN153B, GLN153J, GLU135J, GLU137J, GLU156B, GLU156J, GLU157J, GLU81B, GLY145J, GLY158B, GLY158J, GLY36B, ILE141J, ILE154B, ILE154J, LEU140J, LEU146B, LEU146J, LEU150B, LEU150J, LEU37B, LYS143J, LYS33B, LYS38B, MET144J, MET31B, PHE32B, THR136J, TRP133J, TRP35B, TYR149B, TYR149J, VAL83B
• B-K: ALA152B, ALA152K, ARG155B, ARG155K, ASN148B, ASN148K, GLN151B, GLN151K, GLU157B, GLU157K, GLY158B, GLY158K, MET144B, MET144K
• C-D: ALA29C, ALA29D, ALA55C, ALA55D, ARG30C, ARG30D, ARG57C, ARG57D, ARG61C, ARG61D, ASN23C, ASN23D, ASN34C, ASN34D, ASN41C, ASN41D, ASN70C, ASN70D, ASN78C, ASN78D, ASP56C, ASP56D, ASP73C, ASP73D, GLN24C, GLN24D, GLN72C, GLN72D, GLU60C, GLU60D, GLU66C, GLU66D, GLU81C, GLU81D, GLY67C, GLY67D, GLY75C, GLY75D, GLY80C, GLY80D, HIS28C, HIS28D, ILE22C, ILE22D, ILE49C, ILE49D, ILE59C, ILE59D, ILE62C, ILE62D, ILE79C, ILE79D, LEU15C, LEU15D, LEU19C, LEU19D, LEU27C, LEU27D, LEU63C, LEU63D, LEU65C, LEU65D, LEU68C, LEU68D, LEU71C, LEU71D, LEU74C, LEU74D, LEU77C, LEU77D, LYS33C, LYS33D, LYS53C, LYS53D, LYS76C, LYS76D, MET1C, MET1D, MET31C, MET31D, MET52C, MET52D, MET86C, MET86D, PHE26C, PHE26D, PHE32C, PHE32D, PHE64C, PHE64D, PRO69C, PRO69D, TRP35C, TRP35D, TYR25C, TYR25D, TYR45C, TYR45D, VAL20C, VAL20D
• C-H: ALA104H, ALA108C, ALA108H, ALA98H, ARG102H, ARG117C, ARG117H, ARG125H, ARG57C, ARG61C, ASP109C, ASP109H, ASP113C, ASP118C, ASP118H, ASP126H, ASP132H, ASP139H, GLU103H, GLU122C, GLU122H, GLU127H, GLU128H, GLU135H, GLU60C, GLU66C, GLY106C, GLY106H, GLY129H, GLY3C, HIS112C, HIS130H, ILE105C, ILE105H, ILE121C, ILE121H, ILE123H, ILE131H, LEU101H, LEU124H, LEU134H, LEU63C, LEU65C, LEU91H, LEU95H, LYS2C, LYS99H, MET119C, MET120H, MET1C, PHE64C, SER116C, THR136H, TRP133H, TYR107H, TYR114C, TYR114H, VAL111C, VAL115C
• D-H: ALA152D, ALA152H, ARG155D, ARG155H, ARG39H, ASN148D, ASN148H, ASN34D, ASP132H, ASP139H, ASP82D, GLN142H, GLN147D, GLN147H, GLN151D, GLN151H, GLN153D, GLN153H, GLU135H, GLU137H, GLU156D, GLU156H, GLU157H, GLU81D, GLY145H, GLY158D, GLY158H, GLY36D, ILE141H, ILE154D, ILE154H, LEU140H, LEU146D, LEU146H, LEU150D, LEU150H, LEU37D, LYS143H, LYS33D, LYS38D, MET144H, MET31D, PHE32D, THR136H, TRP133H, TRP35D, TYR149D, TYR149H, VAL83D
• E-F: ALA29E, ALA29F, ALA55E, ALA55F, ARG30E, ARG30F, ARG57E, ARG57F, ARG61E, ARG61F, ASN23E, ASN23F, ASN34E, ASN34F, ASN41E, ASN41F, ASN70E, ASN70F, ASN78E, ASN78F, ASP56E, ASP56F, ASP73E, ASP73F, GLN24E, GLN24F, GLN72E, GLN72F, GLU60E, GLU60F, GLU66E, GLU66F, GLU81E, GLU81F, GLY67E, GLY67F, GLY75E, GLY75F, GLY80E, GLY80F, HIS28E, HIS28F, ILE22E, ILE22F, ILE49E, ILE49F, ILE59E, ILE59F, ILE62E, ILE62F, ILE79E, ILE79F, LEU15E, LEU15F, LEU19E, LEU19F, LEU27E, LEU27F, LEU63E, LEU63F, LEU65E, LEU65F, LEU68E, LEU68F, LEU71E, LEU71F, LEU74E, LEU74F, LEU77E, LEU77F, LYS33E, LYS33F, LYS53E, LYS53F, LYS76E, LYS76F, MET1E, MET1F, MET31E, MET31F, MET52E, MET52F, MET86E, MET86F, PHE26E, PHE26F, PHE32E, PHE32F, PHE64E, PHE64F, PRO69E, PRO69F, TRP35E, TRP35F, TYR25E, TYR25F, TYR45E, TYR45F, VAL20E, VAL20F
• E-I: ALA152E, ALA152I, ARG155E, ARG155I, ARG39I, ASN148E, ASN148I, ASN34E, ASP132I, ASP139I, ASP82E, GLN142I, GLN147E, GLN147I, GLN151E, GLN151I, GLN153E, GLN153I, GLU135I, GLU137I, GLU156E, GLU156I, GLU157I, GLU81E, GLY145I, GLY158E, GLY158I, GLY36E, ILE141I, ILE154E, ILE154I, LEU140I, LEU146E, LEU146I, LEU150E, LEU150I, LEU37E, LYS143I, LYS33E, LYS38E, MET144I, MET31E, PHE32E, THR136I, TRP133I, TRP35E, TYR149E, TYR149I, VAL83E
• F-I: ALA104I, ALA108F, ALA98I, ARG102I, ARG117F, ARG117I, ARG125I, ARG57F, ARG61F, ASP109F, ASP109I, ASP113F, ASP118F, ASP118I, ASP126I, ASP132I, ASP139I, GLU103I, GLU122F, GLU122I, GLU127I, GLU128I, GLU135I, GLU60F, GLU66F, GLY106F, GLY106I, GLY129I, GLY3F, HIS112F, HIS130I, ILE105F, ILE105I, ILE121F, ILE121I, ILE123I, ILE131I, LEU101I, LEU124I, LEU65F, LEU91I, LEU95I, LYS2F, LYS99I, MET119F, MET120I, MET1F, PHE64F, SER116F, THR136I, TRP133I, TYR107I, TYR114F, TYR114I, VAL111F, VAL115F
• F-K: ALA104F, ALA108K, ALA98F, ARG102F, ARG117F, ARG117K, ARG125F, ARG57K, ARG61K, ASP109F, ASP109K, ASP113K, ASP118F, ASP118K, ASP126F, ASP132F, ASP139F, GLU103F, GLU122F, GLU122K, GLU127F, GLU128F, GLU135F, GLU60K, GLU66K, GLY106F, GLY106K, GLY129F, GLY3K, HIS112K, HIS130F, ILE105F, ILE105K, ILE121F, ILE121K, ILE123F, ILE131F, LEU101F, LEU124F, LEU134F, LEU63K, LEU65K, LEU91F, LEU95F, LYS2K, LYS99F, MET119K, MET120F, MET1K, PHE64K, SER116K, THR136F, TRP133F, TYR107F, TYR114F, TYR114K, VAL111K, VAL115K
• F-L: ALA152F, ALA152L, ARG155F, ARG155L, ARG39F, ASN148F, ASN148L, ASN34L, ASP132F, ASP139F, ASP82L, GLN142F, GLN147F, GLN147L, GLN151F, GLN151L, GLN153F, GLN153L, GLU135F, GLU137F, GLU156F, GLU156L, GLU157F, GLU81L, GLY145F, GLY158F, GLY158L, GLY36L, ILE141F, ILE154F, ILE154L, LEU140F, LEU146F, LEU146L, LEU150F, LEU150L, LEU37L, LYS143F, LYS33L, LYS38L, MET144F, MET31L, PHE32L, THR136F, TRP133F, TRP35L, TYR149F, TYR149L, VAL83L
• G-H: ALA29G, ALA29H, ALA55G, ALA55H, ARG30G, ARG30H, ARG57G, ARG57H, ARG61G, ARG61H, ASN23G, ASN23H, ASN34G, ASN34H, ASN41G, ASN41H, ASN70G, ASN70H, ASN78G, ASN78H, ASP56G, ASP56H, ASP73G, ASP73H, GLN24G, GLN24H, GLN72G, GLN72H, GLU60G, GLU60H, GLU66G, GLU66H, GLU81G, GLU81H, GLY67G, GLY67H, GLY75G, GLY75H, GLY80G, GLY80H, HIS28G, HIS28H, ILE22G, ILE22H, ILE49G, ILE49H, ILE59G, ILE59H, ILE62G, ILE62H, ILE79G, ILE79H, LEU15G, LEU15H, LEU19G, LEU19H, LEU27G, LEU27H, LEU63G, LEU63H, LEU65G, LEU65H, LEU68G, LEU68H, LEU71G, LEU71H, LEU74G, LEU74H, LEU77G, LEU77H, LYS33G, LYS33H, LYS53G, LYS53H, LYS76G, LYS76H, MET1G, MET1H, MET31G, MET31H, MET52G, MET52H, MET86G, MET86H, PHE26G, PHE26H, PHE32G, PHE32H, PHE64G, PHE64H, PRO69G, PRO69H, TRP35G, TRP35H, TYR25G, TYR25H, TYR45G, TYR45H, VAL20G, VAL20H
• G-J: ALA152G, ALA152J, ARG155G, ARG155J, ASN148G, ASN148J, GLN151G, GLN151J, GLU157G, GLU157J, GLY158G, GLY158J, MET144G, MET144J
• G-K: ALA152G, ALA152K, ARG155G, ARG155K, ARG39G, ASN148G, ASN148K, ASN34K, ASP132G, ASP139G, ASP82K, GLN142G, GLN147G, GLN147K, GLN151G, GLN151K, GLN153G, GLN153K, GLU135G, GLU137G, GLU156G, GLU156K, GLU157G, GLU81K, GLY145G, GLY158G, GLY36K, ILE141G, ILE154G, ILE154K, LEU140G, LEU146G, LEU146K, LEU150G, LEU150K, LEU37K, LYS143G, LYS33K, LYS38K, MET144G, MET31K, PHE32K, THR136G, TRP133G, TRP35K, TYR149G, TYR149K, VAL83K
• G-L: ALA104G, ALA108L, ALA98G, ARG102G, ARG117G, ARG117L, ARG125G, ARG57L, ARG61L, ASP109G, ASP109L, ASP113L, ASP118G, ASP118L, ASP126G, ASP132G, ASP139G, GLU103G, GLU122G, GLU122L, GLU127G, GLU128G, GLU135G, GLU60L, GLU66L, GLY106G, GLY129G, GLY3L, HIS112L, HIS130G, ILE105G, ILE105L, ILE121G, ILE121L, ILE123G, ILE131G, LEU101G, LEU124G, LEU63L, LEU65L, LEU91G, LEU95G, LYS2L, LYS99G, MET119L, MET120G, MET1L, PHE64L, SER116L, THR136G, TRP133G, TYR107G, TYR114G, TYR114L, VAL111L, VAL115L
• I-J: ALA29I, ALA29J, ALA55I, ALA55J, ARG30I, ARG30J, ARG57I, ARG57J, ARG61I, ARG61J, ASN23I, ASN23J, ASN34I, ASN34J, ASN41I, ASN41J, ASN70I, ASN70J, ASN78I, ASN78J, ASP56I, ASP56J, ASP73I, ASP73J, GLN24I, GLN24J, GLN72I, GLN72J, GLU60I, GLU60J, GLU66I, GLU66J, GLU81I, GLU81J, GLY67I, GLY67J, GLY75I, GLY75J, GLY80I, GLY80J, HIS28I, HIS28J, ILE22I, ILE22J, ILE49I, ILE49J, ILE59I, ILE59J, ILE62I, ILE62J, ILE79I, ILE79J, LEU15I, LEU15J, LEU19I, LEU19J, LEU27I, LEU27J, LEU63I, LEU63J, LEU65I, LEU65J, LEU68I, LEU68J, LEU71I, LEU71J, LEU74I, LEU74J, LEU77I, LEU77J, LYS33I, LYS33J, LYS53I, LYS53J, LYS76I, LYS76J, MET1I, MET1J, MET31I, MET31J, MET52I, MET52J, MET86I, MET86J, PHE26I, PHE26J, PHE32I, PHE32J, PHE64I, PHE64J, PRO69I, PRO69J, TRP35I, TRP35J, TYR25I, TYR25J, TYR45I, TYR45J, VAL20I, VAL20J
• I-K: ALA104K, ALA108I, ALA108K, ALA98K, ARG102K, ARG117I, ARG117K, ARG125K, ARG57I, ARG61I, ASP109I, ASP109K, ASP113I, ASP118I, ASP118K, ASP126K, ASP132K, ASP139K, GLU103K, GLU122I, GLU122K, GLU127K, GLU128K, GLU135K, GLU60I, GLU66I, GLY106K, GLY129K, GLY3I, HIS112I, HIS130K, ILE105I, ILE105K, ILE121I, ILE121K, ILE123K, ILE131K, LEU101K, LEU124K, LEU63I, LEU65I, LEU91K, LEU95K, LYS2I, LYS99K, MET119I, MET120K, MET1I, PHE64I, SER110K, SER116I, THR136K, TRP133K, TYR107K, TYR114I, TYR114K, VAL111I, VAL115I
• J-K: ALA152J, ALA152K, ARG155J, ARG155K, ARG39K, ASN148J, ASN148K, ASN34J, ASP132K, ASP139K, ASP82J, GLN142K, GLN147J, GLN147K, GLN151J, GLN151K, GLN153J, GLN153K, GLU135K, GLU137K, GLU156J, GLU156K, GLU157K, GLU81J, GLY145K, GLY158J, GLY158K, GLY36J, ILE141K, ILE154J, ILE154K, LEU140K, LEU146J, LEU146K, LEU150J, LEU150K, LEU37J, LYS143K, LYS33J, LYS38J, MET144K, MET31J, PHE32J, THR136K, TRP133K, TRP35J, TYR149J, TYR149K, VAL43K, VAL83J
• K-L: ALA29K, ALA29L, ALA55K, ALA55L, ARG30K, ARG30L, ARG57K, ARG57L, ARG61K, ARG61L, ASN23K, ASN23L, ASN34K, ASN34L, ASN41K, ASN41L, ASN70K, ASN70L, ASN78K, ASN78L, ASP56K, ASP56L, ASP73K, ASP73L, GLN24K, GLN24L, GLN72K, GLN72L, GLU60K, GLU60L, GLU66K, GLU66L, GLU81K, GLU81L, GLY67K, GLY67L, GLY75K, GLY75L, GLY80K, GLY80L, HIS28K, HIS28L, ILE22K, ILE22L, ILE49K, ILE49L, ILE59K, ILE59L, ILE62K, ILE62L, ILE79K, ILE79L, LEU15K, LEU15L, LEU19K, LEU19L, LEU27K, LEU27L, LEU63K, LEU63L, LEU65K, LEU65L, LEU68K, LEU68L, LEU71K, LEU71L, LEU74K, LEU74L, LEU77K, LEU77L, LYS33K, LYS33L, LYS53K, LYS53L, LYS76K, LYS76L, MET1K, MET1L, MET31K, MET31L, MET52K, MET52L, MET86K, MET86L, PHE26K, PHE26L, PHE32K, PHE32L, PHE64K, PHE64L, PRO69K, PRO69L, SER48L, TRP35K, TRP35L, TYR25K, TYR25L, TYR45K, TYR45L, VAL20K, VAL20L