2F2H

structure of the yici thiosugar michaelis complex

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 98
  • Norm. En. per Res.: -4.2592
• 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	-61.8031	-47.1448	-280.956	-389.9039	98	11	1	10032	5	21	23
A-D	-46.1218	18.3592	-461.257	-489.0195	201	8	10	18509	2	75	61
A-E	0.0	0.0	-0.3403	-0.3403	9	0	0	51	0	0	2
A-F	-69.2508	-51.7911	-259.19	-380.2319	91	14	1	9600	6	19	23
B-C	-45.4831	23.4598	-453.838	-475.8613	203	10	10	18416	0	74	60
B-D	0.0	0.0	-0.3021	-0.3021	8	0	0	45	0	0	2
B-F	-59.5162	-49.0775	-257.632	-366.2257	94	13	1	9639	5	20	21
C-D	-78.2962	-56.5598	-282.542	-417.3979	98	23	1	10176	5	21	23
C-E	-66.6306	-49.5735	-292.462	-408.6661	99	18	1	10437	4	21	23
C-F	0.0	0.0	-0.3738	-0.3738	9	0	0	57	0	0	2
D-E	-45.2325	-41.1553	-273.131	-359.5188	94	12	1	9803	4	20	21
E-F	-35.2135	15.842	-450.617	-469.9885	205	6	10	18447	1	76	65

Interface residues

• A-B: ALA312A, ALA36B, ALA37B, ALA385A, ALA75B, ARG369A, ARG39B, ARG420A, ARG42B, ARG44B, ARG56B, ASN148B, ASN280A, ASN77B, ASN78B, ASP282A, ASP306A, ASP321A, ASP371A, ASP378A, ASP40B, ASP49B, CYS307A, GLN141B, GLN21B, GLN28B, GLN314A, GLN352A, GLN361A, GLN376A, GLN381A, GLN47B, GLN73B, GLU235B, GLU24B, GLU26B, GLU43B, GLU70B, GLY351A, GLY372A, GLY383A, GLY74B, HIS71B, ILE17B, LEU323A, LEU366A, LEU374A, LEU384A, LEU48B, LEU52B, LEU76B, LYS311A, LYS353A, LYS358A, LYS368A, LYS379A, LYS543A, MET310A, PHE23B, PHE277A, PHE308A, PHE313A, PHE325A, PHE357A, PHE417A, PHE515A, PHE53B, PHE72B, PRO355A, PRO370A, PRO382A, PRO38B, PRO51B, SER276A, SER354A, SER373A, SER542A, THR275A, THR278A, THR279A, THR285A, THR324A, THR45B, THR50B, THR54B, TRP309A, TRP315A, TRP375A, TRP377A, TRP380A, TRP46B, TYR139B, TYR281A, TYR35B, VAL25B, VAL33B, VAL34B, VAL41B
• A-D: ALA171A, ALA171D, ALA491A, ALA491D, ALA600A, ALA600D, ARG128A, ARG128D, ARG153A, ARG153D, ARG168A, ARG168D, ARG174A, ARG174D, ARG184A, ARG184D, ARG204A, ARG204D, ARG420A, ARG420D, ARG466A, ARG466D, ARG495A, ARG495D, ARG606A, ARG606D, ARG648A, ARG648D, ASN175A, ASN175D, ASN203A, ASN203D, ASN486A, ASN486D, ASN7A, ASN7D, ASP155A, ASP155D, ASP185A, ASP185D, ASP482A, ASP482D, ASP597A, ASP597D, ASP598A, ASP598D, ASP5A, ASP5D, ASP602A, ASP602D, ASP605A, ASP605D, CYS483A, CYS483D, CYS601A, CYS601D, GLN11A, GLN11D, GLN133A, GLN133D, GLN177A, GLN177D, GLN192A, GLN192D, GLN627A, GLN627D, GLU160A, GLU160D, GLU180A, GLU180D, GLU191A, GLU191D, GLU219A, GLU219D, GLU223A, GLU223D, GLU488A, GLU488D, GLU492A, GLU492D, GLU516A, GLU516D, GLU632A, GLY157A, GLY157D, GLY159A, GLY159D, GLY176A, GLY176D, GLY186A, GLY186D, GLY187A, GLY187D, GLY221A, GLY221D, GLY481A, GLY481D, GLY646A, GLY646D, GLY6A, GLY6D, HIS650A, HIS650D, ILE10A, ILE10D, ILE3D, LEU156A, LEU156D, LEU172A, LEU172D, LEU494A, LEU494D, LEU604A, LEU604D, LEU9A, LEU9D, LYS224A, LYS224D, LYS227A, LYS227D, LYS2A, LYS2D, LYS379A, LYS379D, LYS651A, LYS651D, MET490A, MET490D, PHE169A, PHE169D, PHE515A, PHE515D, PHE620A, PHE620D, PHE628A, PHE628D, PRO12A, PRO12D, PRO599A, PRO599D, PRO618A, PRO618D, SER189A, SER189D, SER222A, SER222D, SER226A, SER226D, SER489A, SER489D, SER493A, SER493D, SER4A, SER4D, SER542D, SER647A, SER647D, THR161A, THR161D, THR170A, THR170D, THR178A, THR178D, THR188A, THR188D, THR190A, THR190D, THR621A, THR621D, TRP377A, TRP377D, TRP380A, TRP380D, TRP649A, TRP649D, TRP8A, TRP8D, TYR194A, TYR194D, TYR484A, TYR484D, TYR487A, TYR487D, TYR603A, TYR603D, TYR629A, TYR629D, VAL158A, VAL158D, VAL173A, VAL173D, VAL179A, VAL179D, VAL220A, VAL220D, VAL225A, VAL225D, VAL619A, VAL619D, VAL626A, VAL626D
• A-E: ASP49A, ASP49E, GLY13A, LEU9A, LEU9E, THR143A, THR143E, TRP8A, TRP8E
• A-F: ALA312F, ALA36A, ALA37A, ALA385F, ALA75A, ARG369F, ARG39A, ARG420F, ARG44A, ARG56A, ASN148A, ASN280F, ASN77A, ASN78A, ASP282F, ASP321F, ASP371F, ASP378F, ASP49A, CYS307F, GLN141A, GLN21A, GLN28A, GLN314F, GLN352F, GLN361F, GLN376F, GLN381F, GLN47A, GLN73A, GLU235A, GLU24A, GLU26A, GLU43A, GLU70A, GLY351F, GLY372F, GLY383F, GLY74A, HIS71A, ILE17A, LEU323F, LEU366F, LEU374F, LEU384F, LEU48A, LEU52A, LEU76A, LYS311F, LYS353F, LYS358F, LYS368F, LYS379F, LYS543F, PHE23A, PHE277F, PHE308F, PHE313F, PHE357F, PHE417F, PHE515F, PHE53A, PHE72A, PRO355F, PRO370F, PRO382F, PRO38A, PRO51A, SER354F, SER373F, SER542F, THR278F, THR279F, THR285F, THR324F, THR45A, THR50A, THR54A, TRP315F, TRP375F, TRP377F, TRP380F, TRP46A, TYR139A, TYR281F, TYR35A, TYR545F, VAL25A, VAL33A, VAL34A, VAL41A
• B-C: ALA171B, ALA171C, ALA491B, ALA491C, ALA600B, ALA600C, ARG128B, ARG128C, ARG153B, ARG153C, ARG168B, ARG168C, ARG174B, ARG174C, ARG184B, ARG184C, ARG204B, ARG204C, ARG420B, ARG420C, ARG466B, ARG466C, ARG495B, ARG495C, ARG606B, ARG606C, ARG648B, ARG648C, ASN175B, ASN175C, ASN203B, ASN203C, ASN486B, ASN486C, ASN7B, ASN7C, ASP155B, ASP155C, ASP185B, ASP185C, ASP482B, ASP482C, ASP597B, ASP597C, ASP598B, ASP598C, ASP5B, ASP5C, ASP602B, ASP602C, ASP605B, ASP605C, ASP645B, CYS483B, CYS483C, CYS601B, CYS601C, GLN11B, GLN11C, GLN133B, GLN133C, GLN177B, GLN177C, GLN192B, GLN192C, GLN627B, GLN627C, GLU160B, GLU160C, GLU180B, GLU180C, GLU191B, GLU191C, GLU219B, GLU219C, GLU223B, GLU223C, GLU488B, GLU488C, GLU492B, GLU492C, GLU516B, GLU516C, GLU632B, GLU632C, GLY157B, GLY157C, GLY159B, GLY159C, GLY176B, GLY176C, GLY186B, GLY186C, GLY187B, GLY187C, GLY221B, GLY221C, GLY481B, GLY481C, GLY646B, GLY646C, GLY6B, GLY6C, HIS650B, HIS650C, ILE10B, ILE10C, LEU156B, LEU156C, LEU172B, LEU172C, LEU494B, LEU494C, LEU604B, LEU604C, LEU9B, LEU9C, LYS224B, LYS224C, LYS227B, LYS227C, LYS2B, LYS2C, LYS379B, LYS379C, LYS651B, LYS651C, MET490B, MET490C, PHE169B, PHE169C, PHE277C, PHE515B, PHE515C, PHE620B, PHE620C, PHE628B, PHE628C, PRO12B, PRO12C, PRO599B, PRO599C, PRO618B, PRO618C, SER189B, SER189C, SER222B, SER222C, SER226B, SER226C, SER489B, SER489C, SER493B, SER493C, SER4B, SER4C, SER542C, SER647B, SER647C, THR161B, THR161C, THR170B, THR170C, THR178B, THR178C, THR188B, THR188C, THR190B, THR190C, THR621B, THR621C, TRP377B, TRP377C, TRP380B, TRP380C, TRP649B, TRP649C, TRP8B, TRP8C, TYR194B, TYR194C, TYR484B, TYR484C, TYR487B, TYR487C, TYR603B, TYR603C, TYR629B, TYR629C, VAL158B, VAL158C, VAL173B, VAL173C, VAL179B, VAL179C, VAL220B, VAL220C, VAL225B, VAL225C, VAL619B, VAL619C, VAL626B, VAL626C
• B-D: ASP49B, ASP49D, LEU9B, LEU9D, LYS135D, TRP46B, TRP8B, TRP8D
• B-F: ALA312B, ALA36F, ALA37F, ALA385B, ALA75F, ARG369B, ARG39F, ARG420B, ARG42F, ARG44F, ARG56F, ASN148F, ASN280B, ASN517B, ASN77F, ASP282B, ASP321B, ASP371B, ASP378B, ASP40F, ASP49F, CYS307B, GLN141F, GLN21F, GLN28F, GLN314B, GLN352B, GLN361B, GLN376B, GLN381B, GLN47F, GLN73F, GLU235F, GLU24F, GLU26F, GLU43F, GLU70F, GLY351B, GLY372B, GLY383B, GLY74F, HIS71F, ILE17F, LEU323B, LEU366B, LEU374B, LEU384B, LEU48F, LEU52F, LEU76F, LYS311B, LYS353B, LYS358B, LYS368B, LYS379B, LYS543B, MET310B, PHE23F, PHE277B, PHE308B, PHE313B, PHE325B, PHE357B, PHE417B, PHE515B, PHE53F, PHE72F, PRO355B, PRO370B, PRO382B, PRO38F, PRO51F, SER354B, SER373B, SER542B, THR278B, THR279B, THR324B, THR45F, THR50F, THR54F, TRP309B, TRP315B, TRP375B, TRP377B, TRP380B, TRP46F, TYR139F, TYR281B, TYR35F, VAL25F, VAL33F, VAL34F, VAL41F
• C-D: ALA312C, ALA36D, ALA37D, ALA385C, ALA75D, ARG369C, ARG39D, ARG420C, ARG44D, ARG56D, ASN148D, ASN280C, ASN517C, ASN77D, ASN78D, ASP282C, ASP306C, ASP321C, ASP371C, ASP378C, ASP40D, ASP49D, CYS307C, GLN21D, GLN28D, GLN314C, GLN352C, GLN361C, GLN376C, GLN381C, GLN47D, GLN73D, GLU235D, GLU24D, GLU26D, GLU43D, GLU70D, GLY351C, GLY372C, GLY383C, GLY74D, HIS71D, ILE17D, LEU323C, LEU366C, LEU374C, LEU384C, LEU48D, LEU52D, LEU76D, LYS311C, LYS353C, LYS358C, LYS368C, LYS379C, LYS543C, MET310C, PHE23D, PHE277C, PHE308C, PHE313C, PHE325C, PHE357C, PHE417C, PHE515C, PHE53D, PHE72D, PRO355C, PRO370C, PRO382C, PRO38D, PRO51D, SER276C, SER354C, SER373C, SER542C, THR275C, THR278C, THR279C, THR285C, THR324C, THR45D, THR50D, THR54D, TRP309C, TRP315C, TRP375C, TRP377C, TRP380C, TRP46D, TYR139D, TYR281C, TYR35D, TYR545C, VAL25D, VAL33D, VAL34D, VAL41D
• C-E: ALA312E, ALA36C, ALA37C, ALA385E, ALA75C, ARG369E, ARG39C, ARG420E, ARG42C, ARG44C, ARG56C, ASN148C, ASN280E, ASN517E, ASN77C, ASN78C, ASP282E, ASP306E, ASP321E, ASP371E, ASP378E, ASP49C, CYS307E, GLN21C, GLN28C, GLN314E, GLN352E, GLN361E, GLN376E, GLN381E, GLN47C, GLN73C, GLU235C, GLU24C, GLU26C, GLU359E, GLU43C, GLU70C, GLY351E, GLY372E, GLY383E, GLY74C, HIS71C, ILE17C, LEU323E, LEU366E, LEU374E, LEU384E, LEU48C, LEU52C, LEU76C, LYS311E, LYS353E, LYS358E, LYS368E, LYS379E, LYS543E, MET310E, PHE23C, PHE277E, PHE308E, PHE313E, PHE325E, PHE357E, PHE417E, PHE515E, PHE53C, PHE72C, PRO355E, PRO370E, PRO382E, PRO38C, PRO51C, SER276E, SER354E, SER373E, SER542E, THR275E, THR278E, THR279E, THR285E, THR324E, THR45C, THR50C, THR54C, TRP309E, TRP315E, TRP375E, TRP377E, TRP380E, TRP46C, TYR139C, TYR281E, TYR35C, TYR545E, VAL25C, VAL33C, VAL34C, VAL41C
• C-F: ASP49C, ASP49F, GLY13F, LEU9C, LEU9F, THR143C, THR143F, TRP8C, TRP8F
• D-E: ALA312D, ALA36E, ALA37E, ALA385D, ALA75E, ARG369D, ARG39E, ARG420D, ARG42E, ARG44E, ARG56E, ASN148E, ASN280D, ASN517D, ASN77E, ASN78E, ASP282D, ASP321D, ASP371D, ASP378D, ASP40E, ASP49E, CYS307D, GLN28E, GLN314D, GLN352D, GLN361D, GLN376D, GLN381D, GLN47E, GLN73E, GLU235E, GLU24E, GLU26E, GLU43E, GLU70E, GLY351D, GLY372D, GLY383D, GLY74E, HIS71E, ILE17E, LEU323D, LEU366D, LEU374D, LEU384D, LEU48E, LEU52E, LEU76E, LYS311D, LYS353D, LYS358D, LYS368D, LYS379D, LYS543D, MET310D, PHE23E, PHE277D, PHE308D, PHE313D, PHE325D, PHE357D, PHE417D, PHE515D, PHE53E, PHE72E, PRO355D, PRO370D, PRO382D, PRO38E, PRO51E, SER354D, SER373D, SER542D, THR275D, THR278D, THR279D, THR285D, THR324D, THR45E, THR50E, THR54E, TRP309D, TRP315D, TRP375D, TRP377D, TRP380D, TRP46E, TYR139E, TYR281D, TYR35E, VAL25E, VAL33E, VAL41E
• E-F: ALA171E, ALA171F, ALA491E, ALA491F, ALA600E, ALA600F, ARG128E, ARG128F, ARG153E, ARG153F, ARG168E, ARG168F, ARG174E, ARG174F, ARG184E, ARG184F, ARG204F, ARG420E, ARG420F, ARG466E, ARG466F, ARG495E, ARG495F, ARG606E, ARG606F, ARG648E, ARG648F, ASN175E, ASN175F, ASN203E, ASN203F, ASN486E, ASN486F, ASN7E, ASN7F, ASP155E, ASP155F, ASP185E, ASP185F, ASP482E, ASP482F, ASP597E, ASP597F, ASP598E, ASP598F, ASP5E, ASP5F, ASP602E, ASP602F, ASP605E, ASP605F, ASP645F, CYS483E, CYS483F, CYS601E, CYS601F, GLN11E, GLN11F, GLN133E, GLN133F, GLN177E, GLN177F, GLN192E, GLN192F, GLN627E, GLN627F, GLU160E, GLU160F, GLU180E, GLU180F, GLU191E, GLU191F, GLU219E, GLU219F, GLU223E, GLU223F, GLU488E, GLU488F, GLU492E, GLU492F, GLU516E, GLU516F, GLU632E, GLU632F, GLY157E, GLY157F, GLY159E, GLY159F, GLY176E, GLY176F, GLY186E, GLY186F, GLY187E, GLY187F, GLY221E, GLY221F, GLY481E, GLY481F, GLY646E, GLY646F, GLY6E, GLY6F, HIS650E, HIS650F, ILE10E, ILE10F, LEU156E, LEU156F, LEU172E, LEU172F, LEU494E, LEU494F, LEU604E, LEU604F, LEU9E, LEU9F, LYS224E, LYS224F, LYS227E, LYS227F, LYS2E, LYS2F, LYS379E, LYS379F, LYS651E, LYS651F, MET490E, MET490F, PHE117E, PHE169E, PHE169F, PHE277E, PHE515E, PHE515F, PHE620E, PHE620F, PHE628E, PHE628F, PRO12E, PRO12F, PRO599E, PRO599F, PRO618E, PRO618F, SER189E, SER189F, SER222E, SER222F, SER226E, SER226F, SER489E, SER489F, SER493E, SER493F, SER4E, SER4F, SER542E, SER542F, SER647E, SER647F, THR161E, THR161F, THR170E, THR170F, THR178E, THR178F, THR188E, THR188F, THR190E, THR190F, THR518F, THR621E, THR621F, TRP377E, TRP377F, TRP380E, TRP380F, TRP649E, TRP649F, TRP8E, TRP8F, TYR194E, TYR194F, TYR484E, TYR484F, TYR487E, TYR487F, TYR603E, TYR603F, TYR629E, TYR629F, VAL158E, VAL158F, VAL173E, VAL173F, VAL179E, VAL179F, VAL220E, VAL220F, VAL225E, VAL225F, VAL619E, VAL619F, VAL626E, VAL626F