3K1A

insights into substrate binding at femo-cofactor in nitrogenase from the structure of an alpha-70ile mofe protein variant

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 260
  • Norm. En. per Res.: -4.3273
• Hub Node: A(2)

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	-252.176	-40.9076	-1368.0	-1661.0836	413	70	39	53479	15	123	100
A-D	-63.6425	-71.0152	-336.466	-471.1238	134	14	7	13080	5	39	41
B-C	-52.2656	-80.1806	-329.769	-462.2152	135	17	7	13246	5	41	43
B-D	-171.6145	-107.6717	-845.819	-1125.1052	260	53	7	32593	17	187	169
C-D	-254.6691	-37.3881	-1375.97	-1668.0272	415	69	39	54063	18	123	101

Interface residues

• A-B: ALA108A, ALA10B, ALA122B, ALA123B, ALA132A, ALA140B, ALA155B, ALA217A, ALA235A, ALA24A, ALA251A, ALA25B, ALA265B, ALA337A, ALA340A, ALA457A, ALA460A, ALA477A, ALA61B, ALA63A, ALA65A, ALA67B, ALA69B, ALA94A, ALA97B, ARG100B, ARG105B, ARG108B, ARG187A, ARG210A, ARG239A, ARG248A, ARG25A, ARG270B, ARG28A, ARG28B, ARG431B, ARG453B, ARG461A, ARG59B, ARG60A, ARG93A, ARG96A, ARG97A, ASN104B, ASN107A, ASN113A, ASN130B, ASN137B, ASN145A, ASN230A, ASN397B, ASN445B, ASN56B, ASN65B, ASP116B, ASP117A, ASP121B, ASP122A, ASP133B, ASP136A, ASP17B, ASP19B, ASP222A, ASP22B, ASP234A, ASP256A, ASP262B, ASP266B, ASP27A, ASP29B, ASP38B, ASP403A, ASP41B, ASP426B, ASP445A, ASP454A, ASP454B, ASP462A, ASP6B, ASP77A, CYS113B, CYS138B, CYS153B, CYS154A, CYS249A, CYS471A, CYS62A, CYS70B, CYS88A, CYS95B, GLN119A, GLN129B, GLN136B, GLN18B, GLN191A, GLN252A, GLN268B, GLN37B, GLN3B, GLN432A, GLN45B, GLN476A, GLN4B, GLN53A, GLN53B, GLN58B, GLN71B, GLN90A, GLN93B, GLU109B, GLU120A, GLU120B, GLU137A, GLU139A, GLU153A, GLU156B, GLU184A, GLU18A, GLU22A, GLU243A, GLU244A, GLU259B, GLU261A, GLU263A, GLU32B, GLU334A, GLU336A, GLU33B, GLU380A, GLU408A, GLU410A, GLU411A, GLU427A, GLU42B, GLU440A, GLU480A, GLU51B, GLU54B, GLU60B, GLY102A, GLY105A, GLY127A, GLY134B, GLY147A, GLY157A, GLY159B, GLY160A, GLY185A, GLY188A, GLY191B, GLY232A, GLY233A, GLY255A, GLY257A, GLY267B, GLY30B, GLY406A, GLY424A, GLY424B, GLY435A, GLY448A, GLY448B, GLY452A, GLY455A, GLY55A, GLY61A, GLY66A, GLY69A, GLY74B, GLY84A, GLY87A, GLY89A, GLY91B, GLY94B, GLY95A, HIS106B, HIS193B, HIS396B, HIS429B, HIS442A, HIS451A, HIS457B, HIS477B, HIS478B, HIS480B, HIS80A, HIS83A, HIS90B, ILE101A, ILE123A, ILE135A, ILE147B, ILE148A, ILE156A, ILE158B, ILE159A, ILE197A, ILE225A, ILE231A, ILE240A, ILE259A, ILE262A, ILE40B, ILE425A, ILE430A, ILE436A, ILE451B, ILE458A, ILE59A, ILE70A, ILE79A, ILE81A, ILE8B, LEU131A, LEU134A, LEU135B, LEU141A, LEU144A, LEU14B, LEU158A, LEU16B, LEU17A, LEU193A, LEU241A, LEU242A, LEU247A, LEU24B, LEU261B, LEU264A, LEU427B, LEU475A, LEU55B, LEU56A, LEU62B, LEU73B, LYS121A, LYS129A, LYS130A, LYS132B, LYS133A, LYS139B, LYS143B, LYS146A, LYS176A, LYS21B, LYS23A, LYS26B, LYS27B, LYS330A, LYS341A, LYS34B, LYS39B, LYS414A, LYS426A, LYS428A, LYS433A, LYS449B, LYS474A, LYS50A, LYS51A, LYS68A, LYS68B, LYS76A, LYS7B, LYS9B, MET112A, MET118B, MET131B, MET154B, MET23B, MET271B, MET434A, MET465A, MET57A, MET86B, PHE103B, PHE107B, PHE109A, PHE114A, PHE118A, PHE142A, PHE15B, PHE174B, PHE186A, PHE189B, PHE216A, PHE230B, PHE269B, PHE31B, PHE381A, PHE409A, PHE429A, PHE431A, PHE44B, PHE450B, PHE453A, PHE456A, PHE459A, PHE471B, PHE474B, PHE57B, PHE99B, PRO110B, PRO13B, PRO143A, PRO155A, PRO187B, PRO21A, PRO264B, PRO333A, PRO36B, PRO449A, PRO472B, PRO54A, PRO66B, PRO72B, PRO85A, PRO87B, SER101B, SER112B, SER115B, SER116A, SER117B, SER11B, SER188B, SER190A, SER192A, SER192B, SER218A, SER237A, SER238A, SER254A, SER258A, SER260A, SER2B, SER432B, SER443A, SER446B, SER447A, SER52A, SER82A, SER92A, SER92B, THR103A, THR104A, THR111A, THR115A, THR119B, THR140A, THR141B, THR152B, THR219A, THR263B, THR405A, THR47B, THR48B, THR58A, THR63B, TRP236A, TRP335A, TRP370B, TRP428B, TRP444A, TRP46B, TRP472A, TYR100A, TYR102B, TYR12B, TYR142B, TYR20A, TYR20B, TYR272B, TYR331A, TYR342A, TYR354A, TYR35B, TYR407A, TYR446A, TYR447B, TYR450A, TYR52B, TYR64A, TYR88B, TYR91A, TYR98B, TYR99A, VAL106A, VAL110A, VAL111B, VAL114B, VAL124A, VAL124B, VAL138A, VAL157B, VAL16A, VAL189A, VAL190B, VAL19A, VAL223A, VAL250A, VAL260B, VAL268A, VAL338A, VAL339A, VAL404A, VAL43B, VAL5B, VAL64B, VAL76B, VAL86A, VAL89B, VAL96B
• A-D: ALA108A, ALA342D, ALA477A, ALA514D, ALA94A, ARG345A, ARG348D, ARG350D, ARG439A, ARG461A, ARG523D, ARG93A, ARG96A, ARG97A, ASN107A, ASN230A, ASN468A, ASN469A, ASN518D, ASN98A, ASP256A, ASP323D, ASP326D, ASP353D, ASP357D, ASP445A, ASP462A, ASP464A, ASP516D, ASP520D, CYS388D, CYS471A, GLN432A, GLN476A, GLN513D, GLN90A, GLU327D, GLU347D, GLU385D, GLU440A, GLU480A, GLY102A, GLY105A, GLY232A, GLY233A, GLY349D, GLY364D, GLY387D, GLY435A, GLY448A, GLY511D, GLY95A, HIS359D, HIS363D, HIS519D, ILE101A, ILE340D, ILE425A, ILE436A, LEU322D, LEU329D, LEU344D, LEU351D, LEU362D, LEU383D, LEU384D, LEU386D, LEU420A, LEU467A, LEU475A, LEU502D, LEU505D, LEU521D, LYS331D, LYS341A, LYS346D, LYS365D, LYS381D, LYS428A, LYS433A, LYS473A, LYS474A, LYS76A, MET330D, MET354D, MET355D, MET463A, MET465A, MET512D, PHE328D, PHE429A, PHE431A, PHE438A, PRO339D, PRO341D, PRO414D, PRO437A, PRO449A, PRO470A, PRO478A, SER333D, SER343D, SER358D, SER413D, SER443A, SER447A, SER92A, THR103A, THR104A, THR111A, THR325D, THR345D, THR356D, THR360D, THR466A, THR509D, THR515D, TRP236A, TRP324D, TRP361D, TRP444A, TRP472A, TRP479A, TYR100A, TYR342A, TYR415D, TYR446A, TYR487D, TYR517D, TYR91A, TYR99A, VAL106A, VAL352D, VAL522D
• B-C: ALA108C, ALA342B, ALA477C, ALA481C, ALA514B, ALA94C, ARG345C, ARG348B, ARG350B, ARG439C, ARG461C, ARG523B, ARG93C, ARG96C, ARG97C, ASN107C, ASN230C, ASN468C, ASN469C, ASN518B, ASN98C, ASP256C, ASP323B, ASP326B, ASP353B, ASP357B, ASP445C, ASP462C, ASP464C, ASP516B, ASP520B, CYS388B, CYS471C, GLN432C, GLN476C, GLN513B, GLN90C, GLU327B, GLU347B, GLU385B, GLU440C, GLU480C, GLY102C, GLY105C, GLY232C, GLY233C, GLY349B, GLY364B, GLY387B, GLY435C, GLY448C, GLY511B, GLY95C, HIS359B, HIS363B, HIS519B, ILE101C, ILE340B, ILE425C, ILE436C, LEU322B, LEU329B, LEU344B, LEU351B, LEU362B, LEU383B, LEU384B, LEU386B, LEU420C, LEU467C, LEU475C, LEU494B, LEU502B, LEU505B, LEU521B, LYS341C, LYS346B, LYS365B, LYS381B, LYS417B, LYS428C, LYS433C, LYS473C, LYS474C, LYS76C, MET330B, MET354B, MET355B, MET463C, MET465C, MET512B, PHE328B, PHE429C, PHE431C, PHE438C, PRO339B, PRO341B, PRO414B, PRO437C, PRO449C, PRO470C, PRO478C, SER333B, SER343B, SER358B, SER413B, SER443C, SER447C, SER92C, THR103C, THR104C, THR111C, THR325B, THR345B, THR356B, THR360B, THR466C, THR509B, THR515B, TRP236C, TRP361B, TRP444C, TRP472C, TRP479C, TYR100C, TYR342C, TYR415B, TYR446C, TYR487B, TYR517B, TYR91C, TYR99C, VAL106C, VAL352B, VAL522B
• B-D: ALA10B, ALA10D, ALA265B, ALA265D, ALA273B, ALA273D, ALA342B, ALA342D, ALA514B, ALA514D, ARG105B, ARG105D, ARG108B, ARG108D, ARG238B, ARG238D, ARG270B, ARG270D, ARG28B, ARG28D, ARG348B, ARG348D, ARG350B, ARG350D, ARG366D, ARG431B, ARG431D, ARG453B, ARG453D, ARG468B, ARG468D, ARG476B, ARG476D, ARG481B, ARG481D, ARG504B, ARG504D, ARG510B, ARG510D, ARG523B, ARG523D, ASN104B, ASN104D, ASN445B, ASN445D, ASN499B, ASN499D, ASN518B, ASN518D, ASP17B, ASP17D, ASP262B, ASP262D, ASP266B, ASP266D, ASP353B, ASP353D, ASP357B, ASP357D, ASP41B, ASP41D, ASP454B, ASP454D, ASP475B, ASP475D, ASP506B, ASP506D, ASP516B, ASP516D, ASP520B, ASP520D, GLN37B, GLN37D, GLN452B, GLN452D, GLN492B, GLN492D, GLN513B, GLN513D, GLU109B, GLU109D, GLU258B, GLU258D, GLU259B, GLU259D, GLU32B, GLU347B, GLU347D, GLU461B, GLU461D, GLU463B, GLU463D, GLU488B, GLU488D, GLU503B, GLU503D, GLU507B, GLU507D, GLU508B, GLU508D, GLY267B, GLY267D, GLY274B, GLY349B, GLY349D, GLY448B, GLY448D, GLY511B, GLY511D, HIS106B, HIS106D, HIS359B, HIS359D, HIS457B, HIS457D, HIS477B, HIS477D, HIS478B, HIS478D, HIS480B, HIS480D, HIS519B, HIS519D, ILE40B, ILE40D, ILE451B, ILE451D, ILE473B, ILE473D, ILE501B, ILE501D, LEU14B, LEU14D, LEU16B, LEU16D, LEU234B, LEU234D, LEU24B, LEU24D, LEU261B, LEU261D, LEU351B, LEU351D, LEU362B, LEU362D, LEU456B, LEU456D, LEU466B, LEU466D, LEU479B, LEU479D, LEU494B, LEU494D, LEU502B, LEU502D, LEU505B, LEU505D, LEU521B, LEU521D, LYS21B, LYS21D, LYS346B, LYS346D, LYS34B, LYS34D, LYS449B, LYS449D, LYS458B, LYS458D, LYS460B, LYS460D, LYS7B, LYS9D, MET354B, MET354D, MET355B, MET355D, MET491B, MET491D, MET512B, MET512D, PHE107B, PHE107D, PHE15B, PHE15D, PHE435B, PHE435D, PHE44B, PHE44D, PHE450B, PHE450D, PHE474B, PHE474D, PRO110B, PRO110D, PRO13B, PRO13D, PRO264B, PRO264D, PRO465B, PRO465D, PRO472B, PRO472D, SER101B, SER101D, SER11B, SER11D, SER358B, SER358D, SER446B, SER446D, SER482B, SER482D, SER500B, SER500D, THR263B, THR263D, THR345B, THR345D, THR356B, THR356D, THR360B, THR360D, THR455B, THR455D, THR47B, THR47D, THR495B, THR495D, THR496B, THR496D, THR509B, THR509D, THR515B, THR515D, TRP361B, TRP361D, TRP428B, TRP428D, TYR102B, TYR102D, TYR12B, TYR12D, TYR20B, TYR35B, TYR35D, TYR447B, TYR447D, TYR517B, TYR517D, VAL260B, VAL260D, VAL352B, VAL352D, VAL464B, VAL464D, VAL498B, VAL498D, VAL522B, VAL522D
• C-D: ALA108C, ALA10D, ALA122D, ALA123D, ALA132C, ALA140D, ALA155D, ALA217C, ALA235C, ALA24C, ALA251C, ALA25D, ALA265D, ALA337C, ALA340C, ALA457C, ALA460C, ALA477C, ALA61D, ALA63C, ALA65C, ALA67D, ALA69D, ALA94C, ALA97D, ARG100D, ARG105D, ARG108D, ARG187C, ARG210C, ARG239C, ARG248C, ARG25C, ARG270D, ARG28C, ARG28D, ARG431D, ARG453D, ARG461C, ARG59D, ARG60C, ARG93C, ARG96C, ARG97C, ASN104D, ASN107C, ASN113C, ASN130D, ASN137D, ASN145C, ASN230C, ASN397D, ASN445D, ASN56D, ASN65D, ASP116D, ASP117C, ASP121D, ASP122C, ASP133D, ASP136C, ASP17D, ASP19D, ASP213C, ASP222C, ASP22D, ASP234C, ASP256C, ASP262D, ASP266D, ASP27C, ASP29D, ASP38D, ASP403C, ASP41D, ASP426D, ASP445C, ASP454C, ASP454D, ASP462C, ASP6D, ASP77C, CYS113D, CYS138D, CYS153D, CYS154C, CYS249C, CYS471C, CYS62C, CYS70D, CYS88C, CYS95D, GLN119C, GLN129D, GLN136D, GLN18D, GLN191C, GLN252C, GLN268D, GLN37D, GLN3D, GLN432C, GLN45D, GLN476C, GLN4D, GLN53C, GLN53D, GLN58D, GLN71D, GLN90C, GLN93D, GLU109D, GLU120C, GLU120D, GLU137C, GLU139C, GLU153C, GLU156D, GLU184C, GLU18C, GLU22C, GLU243C, GLU244C, GLU259D, GLU261C, GLU263C, GLU32D, GLU334C, GLU336C, GLU33D, GLU380C, GLU408C, GLU410C, GLU411C, GLU427C, GLU42D, GLU440C, GLU480C, GLU51D, GLU54D, GLU60D, GLY102C, GLY105C, GLY127C, GLY134D, GLY147C, GLY157C, GLY159D, GLY160C, GLY185C, GLY188C, GLY191D, GLY232C, GLY233C, GLY246C, GLY255C, GLY257C, GLY267D, GLY30D, GLY406C, GLY424C, GLY424D, GLY435C, GLY448C, GLY448D, GLY452C, GLY455C, GLY55C, GLY61C, GLY66C, GLY69C, GLY74D, GLY84C, GLY87C, GLY89C, GLY91D, GLY94D, GLY95C, HIS106D, HIS193D, HIS396D, HIS429D, HIS442C, HIS451C, HIS457D, HIS477D, HIS478D, HIS480D, HIS80C, HIS83C, HIS90D, ILE101C, ILE123C, ILE135C, ILE147D, ILE148C, ILE156C, ILE158D, ILE159C, ILE197C, ILE225C, ILE231C, ILE240C, ILE259C, ILE262C, ILE40D, ILE425C, ILE430C, ILE436C, ILE451D, ILE458C, ILE59C, ILE70C, ILE79C, ILE81C, ILE8D, LEU131C, LEU134C, LEU135D, LEU141C, LEU144C, LEU14D, LEU158C, LEU16D, LEU17C, LEU193C, LEU241C, LEU247C, LEU24D, LEU261D, LEU264C, LEU427D, LEU475C, LEU55D, LEU56C, LEU62D, LEU73D, LYS121C, LYS129C, LYS130C, LYS132D, LYS133C, LYS139D, LYS143D, LYS146C, LYS176C, LYS21D, LYS23C, LYS267C, LYS26D, LYS27D, LYS330C, LYS341C, LYS34D, LYS39D, LYS414C, LYS426C, LYS428C, LYS433C, LYS449D, LYS474C, LYS50C, LYS51C, LYS68C, LYS68D, LYS76C, LYS7D, LYS9D, MET112C, MET118D, MET131D, MET154D, MET23D, MET271D, MET434C, MET465C, MET57C, MET86D, PHE103D, PHE107D, PHE109C, PHE114C, PHE118C, PHE142C, PHE15D, PHE174D, PHE186C, PHE189D, PHE216C, PHE230D, PHE269D, PHE31D, PHE381C, PHE409C, PHE429C, PHE431C, PHE44D, PHE450D, PHE453C, PHE456C, PHE459C, PHE471D, PHE474D, PHE57D, PHE99D, PRO110D, PRO13D, PRO143C, PRO144D, PRO155C, PRO187D, PRO21C, PRO264D, PRO333C, PRO36D, PRO449C, PRO472D, PRO54C, PRO66D, PRO72D, PRO85C, PRO87D, SER101D, SER112D, SER115D, SER116C, SER117D, SER11D, SER188D, SER190C, SER192C, SER192D, SER218C, SER237C, SER238C, SER254C, SER258C, SER260C, SER2D, SER432D, SER443C, SER446D, SER447C, SER52C, SER82C, SER92C, SER92D, THR103C, THR104C, THR111C, THR115C, THR119D, THR140C, THR141D, THR152D, THR219C, THR263D, THR265C, THR405C, THR47D, THR48D, THR58C, THR63D, TRP236C, TRP253C, TRP335C, TRP370D, TRP428D, TRP444C, TRP46D, TRP472C, TYR100C, TYR102D, TYR12D, TYR142D, TYR20C, TYR20D, TYR272D, TYR331C, TYR342C, TYR35D, TYR407C, TYR446C, TYR447D, TYR450C, TYR52D, TYR64C, TYR88D, TYR91C, TYR98D, TYR99C, VAL106C, VAL111D, VAL114D, VAL124C, VAL124D, VAL138C, VAL157D, VAL16C, VAL189C, VAL190D, VAL19C, VAL223C, VAL250C, VAL260D, VAL268C, VAL338C, VAL339C, VAL404C, VAL43D, VAL5D, VAL64D, VAL86C, VAL89D, VAL96D