1UP6

structure of the 6-phospho-beta glucosidase from thermotoga maritima at 2.55 angstrom resolution in the tetragonal form with manganese, nad+ and glucose-6-phosphate

• Total interactions analyzed: 28
• Total true interactions: 10
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 152
  • Norm. En. per Res.: -3.9305
• 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	-123.4001	-95.7024	-378.328	-597.4304	152	19	11	16025	11	75	69
A-D	-33.0034	38.1978	-201.638	-196.4437	99	12	4	8434	0	55	67
B-C	-31.3726	40.9607	-194.694	-185.106	99	16	4	8408	0	52	65
B-E	-6.3333	-31.5388	-19.6823	-57.5544	28	5	0	1129	2	18	27
C-D	-110.5372	-94.7968	-369.063	-574.397	152	15	11	15876	11	77	68
C-E	0.0	0.0	-0.0013	-0.0013	2	0	0	3	0	2	2
E-F	-96.7197	-96.1402	-346.312	-539.172	147	10	11	15469	11	75	66
E-H	-43.1288	37.8785	-201.587	-206.8372	96	13	4	8239	0	53	62
F-G	-36.4981	36.6576	-207.031	-206.8715	99	17	4	8433	0	53	64
G-H	-88.3092	-88.1015	-382.14	-558.5507	149	16	11	15997	11	76	63

Interface residues

• A-B: ALA355A, ALA355B, ALA361A, ALA361B, ALA372B, ALA381A, ALA381B, ALA384A, ALA384B, ALA397A, ALA397B, ARG235A, ARG235B, ARG243A, ARG243B, ARG367A, ARG367B, ASN325A, ASN325B, ASP223A, ASP223B, ASP225A, ASP225B, ASP232A, ASP232B, ASP352A, ASP352B, ASP393A, ASP393B, ASP396A, ASP396B, ASP399A, ASP399B, GLU197A, GLU197B, GLU248A, GLU248B, GLU366A, GLU366B, GLU371A, GLU371B, GLU395A, GLU395B, GLY391B, GLY98A, GLY98B, HIS353A, HIS353B, HIS360A, HIS360B, HIS388A, HIS388B, ILE359A, ILE359B, ILE370A, ILE370B, LEU236A, LEU236B, LEU242A, LEU242B, LEU246A, LEU246B, LEU326A, LEU326B, LEU356A, LEU356B, LEU368A, LEU368B, LEU380A, LEU380B, LEU382A, LEU382B, LEU385A, LEU385B, LEU386A, LEU386B, LEU401A, LEU401B, LEU99A, LEU99B, LYS249A, LYS249B, LYS250A, LYS250B, LYS253A, LYS253B, LYS363A, LYS363B, LYS375B, LYS378A, LYS378B, LYS379A, LYS379B, LYS383A, LYS383B, LYS398A, LYS398B, LYS96A, PHE226A, PHE226B, PHE230A, PHE230B, PHE354A, PHE354B, PHE358A, PHE358B, PRO227A, PRO227B, PRO327A, PRO327B, PRO389A, PRO389B, PRO392A, PRO392B, SER233A, SER233B, SER357A, SER357B, SER377A, SER377B, SER387A, SER387B, THR228A, THR228B, THR369A, THR369B, TRP229A, TRP229B, TYR152A, TYR152B, TYR188A, TYR188B, TYR231A, TYR231B, TYR244A, TYR244B, TYR245A, TYR245B, TYR330A, TYR330B, TYR365A, TYR365B, TYR97A, TYR97B, VAL234A, VAL234B, VAL238A, VAL238B, VAL362A, VAL362B, VAL394A, VAL394B
• A-D: ARG179A, ARG179D, ARG318A, ARG318D, ARG339A, ARG339D, ARG342A, ARG342D, ASN319A, ASN319D, ASN320A, ASN320D, ASN325A, ASN325D, ASP182A, ASP182D, ASP205A, ASP205D, ASP308A, ASP308D, ASP328A, ASP328D, ASP329A, CYS336A, CYS336D, GLN348A, GLN348D, GLU181A, GLU181D, GLU204A, GLU204D, GLU306A, GLU306D, GLU309A, GLU309D, GLU324A, GLU324D, GLY203A, GLY203D, GLY310A, GLY310D, GLY321A, GLY321D, GLY341A, GLY341D, GLY349A, GLY349D, HIS344A, HIS344D, ILE312A, ILE312D, ILE334A, LEU180A, LEU180D, LEU185A, LEU185D, LEU305A, LEU305D, LEU346A, LEU346D, LYS186A, LYS186D, LYS198A, LYS198D, LYS202A, LYS202D, LYS311A, LYS311D, LYS350A, LYS350D, PHE184A, PHE184D, PHE200A, PHE200D, PRO335A, PRO335D, SER322A, SER322D, SER340A, SER340D, SER347A, SER347D, THR307A, THR307D, THR317A, THR345A, THR345D, TYR337A, TYR337D, VAL183A, VAL183D, VAL199A, VAL199D, VAL201A, VAL201D, VAL338A, VAL338D, VAL343A, VAL343D
• B-C: ARG179B, ARG179C, ARG318B, ARG318C, ARG339B, ARG339C, ARG342B, ARG342C, ASN319B, ASN319C, ASN320B, ASN320C, ASN325C, ASP182B, ASP182C, ASP205B, ASP205C, ASP308B, ASP308C, ASP328B, ASP328C, ASP329B, ASP329C, CYS336B, CYS336C, GLN348B, GLN348C, GLU181B, GLU181C, GLU204B, GLU204C, GLU306B, GLU306C, GLU309B, GLU309C, GLU324B, GLU324C, GLY203B, GLY203C, GLY310B, GLY310C, GLY321B, GLY321C, GLY341B, GLY341C, GLY349B, GLY349C, HIS344B, HIS344C, ILE312B, ILE312C, ILE334C, LEU180B, LEU180C, LEU185B, LEU185C, LEU305B, LEU305C, LEU346B, LEU346C, LYS186B, LYS186C, LYS198B, LYS198C, LYS202B, LYS202C, LYS311B, LYS311C, LYS350B, LYS350C, PHE184B, PHE184C, PHE200B, PHE200C, PRO335B, PRO335C, SER322B, SER322C, SER340B, SER340C, SER347B, SER347C, THR307B, THR307C, THR317C, THR345B, THR345C, TYR337B, TYR337C, VAL183B, VAL183C, VAL199B, VAL199C, VAL201B, VAL201C, VAL338B, VAL338C, VAL343B, VAL343C
• B-E: ALA173E, ALA178E, ARG179B, ARG179E, ARG28B, ARG51E, ARG56B, ARG56E, ASP22E, ASP26B, ASP55B, GLU174E, GLU181E, GLU25B, GLU25E, LEU21E, LEU52E, LYS202E, LYS54B, PHE176E, PHE57B, SER177B, SER177E, SER24B, SER24E, VAL27B, VAL53B, VAL53E
• C-D: ALA355C, ALA355D, ALA361C, ALA361D, ALA372C, ALA381C, ALA381D, ALA384C, ALA384D, ALA397C, ALA397D, ARG235C, ARG235D, ARG243C, ARG243D, ARG367C, ARG367D, ASN325C, ASN325D, ASP223C, ASP223D, ASP225C, ASP225D, ASP232C, ASP232D, ASP352C, ASP352D, ASP393C, ASP393D, ASP396C, ASP396D, ASP399C, ASP399D, GLU197C, GLU197D, GLU248C, GLU248D, GLU366C, GLU366D, GLU371C, GLU371D, GLU395C, GLU395D, GLY391C, GLY391D, GLY98C, GLY98D, HIS353C, HIS353D, HIS360C, HIS360D, HIS388C, HIS388D, ILE359C, ILE359D, ILE370C, LEU236C, LEU236D, LEU242C, LEU242D, LEU246C, LEU246D, LEU326C, LEU326D, LEU356C, LEU356D, LEU368C, LEU368D, LEU380C, LEU380D, LEU382C, LEU382D, LEU385C, LEU385D, LEU386C, LEU386D, LEU401C, LEU401D, LEU99C, LEU99D, LYS249C, LYS249D, LYS250C, LYS250D, LYS253C, LYS253D, LYS350C, LYS363C, LYS363D, LYS378C, LYS378D, LYS379C, LYS379D, LYS383C, LYS383D, LYS398C, LYS398D, LYS96C, PHE226C, PHE226D, PHE230C, PHE230D, PHE354C, PHE354D, PHE358C, PHE358D, PRO227C, PRO227D, PRO327C, PRO327D, PRO389C, PRO389D, PRO392C, PRO392D, SER233C, SER233D, SER357C, SER357D, SER377C, SER377D, SER387C, SER387D, THR228C, THR228D, THR369C, THR369D, TRP229C, TRP229D, TYR152C, TYR152D, TYR188C, TYR188D, TYR231C, TYR231D, TYR244C, TYR244D, TYR245C, TYR245D, TYR330C, TYR330D, TYR365C, TYR365D, TYR97C, TYR97D, VAL234C, VAL234D, VAL238C, VAL238D, VAL362C, VAL362D, VAL394C, VAL394D
• C-E: ARG28E, GLU25C
• E-F: ALA355E, ALA355F, ALA361E, ALA361F, ALA372F, ALA381E, ALA381F, ALA384E, ALA384F, ALA397E, ALA397F, ARG235E, ARG235F, ARG243E, ARG243F, ARG367E, ARG367F, ASN325E, ASN325F, ASP225E, ASP225F, ASP232E, ASP232F, ASP352E, ASP352F, ASP393E, ASP393F, ASP396E, ASP396F, ASP399E, ASP399F, GLU197E, GLU197F, GLU248E, GLU248F, GLU366E, GLU366F, GLU371E, GLU371F, GLU395E, GLU395F, GLY391F, GLY98E, GLY98F, HIS353E, HIS353F, HIS360E, HIS360F, HIS388E, HIS388F, ILE359E, ILE359F, ILE370E, ILE370F, LEU236E, LEU236F, LEU242E, LEU242F, LEU246E, LEU246F, LEU326E, LEU326F, LEU356E, LEU356F, LEU368E, LEU368F, LEU380E, LEU380F, LEU382E, LEU382F, LEU385E, LEU385F, LEU386E, LEU386F, LEU401E, LEU401F, LEU99E, LEU99F, LYS249E, LYS249F, LYS250E, LYS250F, LYS253F, LYS363E, LYS363F, LYS375E, LYS378E, LYS378F, LYS379E, LYS379F, LYS383E, LYS383F, LYS398E, LYS398F, LYS96E, PHE226E, PHE226F, PHE230E, PHE230F, PHE354E, PHE354F, PHE358E, PHE358F, PRO227E, PRO227F, PRO327E, PRO327F, PRO389E, PRO389F, PRO392E, PRO392F, SER233E, SER233F, SER357E, SER357F, SER377E, SER377F, SER387E, SER387F, THR228E, THR369E, THR369F, TRP229E, TRP229F, TYR152E, TYR152F, TYR188E, TYR188F, TYR231E, TYR231F, TYR244E, TYR244F, TYR245E, TYR245F, TYR330E, TYR330F, TYR365E, TYR365F, TYR97E, TYR97F, VAL234E, VAL234F, VAL238E, VAL362E, VAL362F, VAL394E, VAL394F
• E-H: ALA178E, ARG179E, ARG179H, ARG318E, ARG318H, ARG339E, ARG339H, ARG342E, ARG342H, ASN319E, ASN319H, ASN320E, ASN320H, ASN325E, ASP182E, ASP182H, ASP205E, ASP205H, ASP308E, ASP308H, ASP328E, ASP328H, ASP329H, CYS336E, CYS336H, GLN348E, GLN348H, GLU181E, GLU181H, GLU204E, GLU204H, GLU306E, GLU306H, GLU309E, GLU309H, GLU324E, GLU324H, GLY203E, GLY203H, GLY310E, GLY310H, GLY321E, GLY321H, GLY341E, GLY341H, GLY349E, GLY349H, HIS344E, HIS344H, ILE312E, ILE312H, ILE334H, LEU180E, LEU180H, LEU185E, LEU185H, LEU305E, LEU346E, LEU346H, LYS186E, LYS186H, LYS198E, LYS198H, LYS202E, LYS202H, LYS311E, LYS311H, LYS350E, LYS350H, PHE184E, PHE184H, PHE200E, PHE200H, PRO335E, SER322E, SER322H, SER340E, SER340H, SER347E, SER347H, THR307E, THR307H, THR345E, THR345H, TYR337E, TYR337H, VAL183E, VAL183H, VAL199E, VAL199H, VAL201E, VAL201H, VAL338E, VAL338H, VAL343E, VAL343H
• F-G: ARG179F, ARG318F, ARG318G, ARG339F, ARG339G, ARG342F, ARG342G, ASN319F, ASN319G, ASN320F, ASN320G, ASN325F, ASN325G, ASP182F, ASP182G, ASP205F, ASP205G, ASP308F, ASP308G, ASP328F, ASP328G, ASP329F, ASP329G, CYS336F, CYS336G, GLN348F, GLN348G, GLU181F, GLU181G, GLU204F, GLU204G, GLU306F, GLU306G, GLU309F, GLU309G, GLU324F, GLU324G, GLY203F, GLY203G, GLY310F, GLY310G, GLY321F, GLY321G, GLY341F, GLY341G, GLY349F, GLY349G, HIS344F, HIS344G, ILE312F, ILE312G, ILE334F, ILE334G, LEU180F, LEU180G, LEU185F, LEU185G, LEU346F, LEU346G, LYS186F, LYS186G, LYS198F, LYS198G, LYS202F, LYS202G, LYS311F, LYS311G, LYS350F, LYS350G, PHE184F, PHE184G, PHE200F, PHE200G, PRO335F, PRO335G, SER322F, SER322G, SER340F, SER340G, SER347F, SER347G, THR307F, THR307G, THR317F, THR317G, THR345F, THR345G, TYR337F, TYR337G, VAL183F, VAL183G, VAL199F, VAL199G, VAL201F, VAL201G, VAL338F, VAL338G, VAL343F, VAL343G
• G-H: ALA355G, ALA355H, ALA361G, ALA361H, ALA372H, ALA381G, ALA381H, ALA384G, ALA384H, ALA397G, ALA397H, ARG235G, ARG235H, ARG243G, ARG243H, ARG367G, ARG367H, ASN325G, ASN325H, ASP225G, ASP225H, ASP232G, ASP232H, ASP329G, ASP352G, ASP352H, ASP393G, ASP393H, ASP396G, ASP396H, ASP399G, ASP399H, GLU197G, GLU197H, GLU224H, GLU248G, GLU248H, GLU366G, GLU366H, GLU371G, GLU371H, GLU395G, GLU395H, GLY98G, GLY98H, HIS353G, HIS353H, HIS360G, HIS360H, HIS388G, HIS388H, ILE359G, ILE359H, ILE370G, ILE370H, LEU236G, LEU236H, LEU242G, LEU242H, LEU246G, LEU246H, LEU326G, LEU326H, LEU356G, LEU356H, LEU368G, LEU368H, LEU380G, LEU380H, LEU382G, LEU382H, LEU385G, LEU385H, LEU386G, LEU386H, LEU401G, LEU99G, LEU99H, LYS249G, LYS249H, LYS250G, LYS250H, LYS253G, LYS253H, LYS363G, LYS363H, LYS378G, LYS378H, LYS379G, LYS379H, LYS383G, LYS383H, LYS398G, LYS398H, LYS96G, PHE226G, PHE226H, PHE230G, PHE230H, PHE354G, PHE354H, PHE358G, PHE358H, PRO227G, PRO227H, PRO327G, PRO327H, PRO389G, PRO389H, PRO392G, PRO392H, SER233G, SER233H, SER357G, SER357H, SER377G, SER377H, SER387G, SER387H, THR228G, THR228H, THR369G, THR369H, TRP229G, TRP229H, TYR152G, TYR152H, TYR188G, TYR188H, TYR231G, TYR231H, TYR244G, TYR244H, TYR245G, TYR245H, TYR330G, TYR330H, TYR365G, TYR365H, TYR97G, TYR97H, VAL234G, VAL234H, VAL238G, VAL238H, VAL362G, VAL362H, VAL394G, VAL394H