2G7M

crystal structure of b. fragilis n-succinylornithine transcarbamylase p90e mutant complexed with carbamoyl phosphate and n-acetylnorvaline

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: X-Y
  • Int. Res.: 125
  • Norm. En. per Res.: -5.9788
• Hub Node: X(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
X-Y	-104.679	-227.2097	-415.467	-747.3557	125	18	9	16491	18	55	38
X-Z	-91.1455	-224.6474	-389.629	-705.4219	124	15	9	15910	17	53	36
X-C	0.0	0.0	-0.0249	-0.0249	6	0	0	15	0	2	1
X-E	-3.2216	8.2557	-6.9577	-1.9236	12	0	0	287	0	1	3
Y-Z	-91.8844	-231.9889	-413.191	-737.0643	125	18	9	16564	18	54	39
Y-D	0.0	3.6294	-0.2604	3.369	12	0	0	73	0	6	7
Y-E	-37.547	-9.755	-103.851	-151.153	53	10	0	4007	0	16	14
Z-C	0.0	8.2348	-5.5499	2.6849	11	0	0	258	0	0	3
Z-D	-25.5284	-14.3715	-96.7507	-136.6507	53	10	0	3713	0	14	14
C-D	-85.9239	-224.9719	-389.428	-700.3238	123	12	9	15896	17	52	36
C-E	-102.214	-230.2266	-411.241	-743.6816	126	21	9	16499	17	54	39
D-E	-92.9044	-226.926	-416.237	-736.0674	125	17	9	16427	18	55	37

Interface residues

• X-Y: ALA153Y, ALA299Y, ALA300Y, ALA57Y, ALA58Y, ALA74X, ALA96X, ARG110Y, ARG136X, ARG178Y, ARG254Y, ARG278Y, ARG279Y, ARG27Y, ARG302Y, ARG35X, ARG35Y, ARG49Y, ARG51Y, ARG81X, ASN280Y, ASN301Y, ASN36X, ASN45Y, ASN60Y, ASN64X, ASN64Y, ASN71X, ASP105X, ASP285Y, ASP286Y, ASP69X, ASP69Y, ASP86X, ASP88X, CYS102X, CYS104X, CYS274Y, GLN55Y, GLN72X, GLN72Y, GLU142Y, GLU289Y, GLU298Y, GLU303Y, GLU32Y, GLU78X, GLU80X, GLU90X, GLU91X, GLU95X, GLY101X, GLY62Y, GLY73X, GLY82X, GLY87X, HIS133X, HIS176Y, HIS273Y, HIS92X, ILE107X, ILE282Y, ILE288Y, ILE296Y, ILE304Y, ILE42X, ILE66X, ILE70X, ILE84X, ILE97X, LEU180Y, LEU275Y, LEU39X, LEU40X, LEU48Y, LEU52Y, LEU59Y, LEU68X, LEU77X, LEU93X, LEU94X, LYS236Y, LYS29Y, LYS37X, LYS56Y, LYS76X, LYS89X, MET100X, MET281Y, MET41X, MET41Y, MET63X, MET63Y, MET85X, PHE112Y, PHE28Y, PHE43Y, PRO175Y, PRO177Y, PRO181Y, PRO276Y, PRO297Y, PRO98X, SER293Y, SER46Y, SER47Y, SER53Y, THR252Y, THR257Y, THR284Y, THR38X, THR50Y, THR54Y, TRP75X, TYR103X, VAL277Y, VAL283Y, VAL295Y, VAL31Y, VAL65X, VAL65Y, VAL67X, VAL67Y, VAL83X, VAL99X
• X-Z: ALA299X, ALA300X, ALA57X, ALA58X, ALA74Z, ALA96Z, ARG110X, ARG136Z, ARG178X, ARG254X, ARG278X, ARG279X, ARG27X, ARG302X, ARG35X, ARG35Z, ARG49X, ARG51X, ARG81Z, ASN280X, ASN301X, ASN36Z, ASN45X, ASN60X, ASN64X, ASN64Z, ASN71Z, ASP105Z, ASP285X, ASP286X, ASP69X, ASP69Z, ASP86Z, ASP88Z, CYS102Z, CYS104Z, CYS274X, GLN55X, GLN72X, GLN72Z, GLU142X, GLU289X, GLU298X, GLU303X, GLU32X, GLU78Z, GLU80Z, GLU90Z, GLU91Z, GLU95Z, GLY101Z, GLY62X, GLY73Z, GLY82Z, GLY87Z, HIS133Z, HIS176X, HIS273X, HIS92Z, ILE107Z, ILE282X, ILE288X, ILE296X, ILE304X, ILE42Z, ILE66Z, ILE70Z, ILE84Z, ILE97Z, LEU180X, LEU275X, LEU39Z, LEU40Z, LEU48X, LEU52X, LEU59X, LEU68Z, LEU77Z, LEU93Z, LEU94Z, LYS236X, LYS29X, LYS37Z, LYS56X, LYS76Z, LYS89Z, MET100Z, MET281X, MET41X, MET41Z, MET63X, MET63Z, MET85Z, PHE112X, PHE28X, PHE43X, PRO175X, PRO177X, PRO181X, PRO276X, PRO297X, PRO98Z, SER293X, SER46X, SER47X, SER53X, THR252X, THR257X, THR284X, THR38Z, THR50X, THR54X, TRP75Z, TYR103Z, VAL277X, VAL283X, VAL295X, VAL31X, VAL65X, VAL65Z, VAL67X, VAL67Z, VAL83Z, VAL99Z
• X-C: ARG254C, ARG254X, GLN248C, GLN248X, THR252C, THR252X
• X-E: ASN245E, ASP244E, ASP86E, ASP86X, ASP88X, GLN248E, GLN248X, GLY87X, ILE84E, ILE84X, LEU250E, TYR246E
• Y-Z: ALA299Z, ALA300Z, ALA306Z, ALA57Z, ALA58Z, ALA74Y, ALA96Y, ARG110Z, ARG136Y, ARG178Z, ARG254Z, ARG278Z, ARG279Z, ARG27Z, ARG302Z, ARG35Y, ARG35Z, ARG49Z, ARG51Z, ARG81Y, ASN280Z, ASN301Z, ASN36Y, ASN45Z, ASN60Z, ASN64Y, ASN64Z, ASN71Y, ASP105Y, ASP285Z, ASP286Z, ASP69Y, ASP69Z, ASP86Y, ASP88Y, CYS102Y, CYS104Y, CYS274Z, GLN55Z, GLN72Y, GLN72Z, GLU142Z, GLU289Z, GLU298Z, GLU303Z, GLU32Z, GLU78Y, GLU80Y, GLU90Y, GLU91Y, GLU95Y, GLY101Y, GLY62Z, GLY73Y, GLY82Y, GLY87Y, HIS133Y, HIS176Z, HIS273Z, HIS92Y, ILE107Y, ILE282Z, ILE288Z, ILE296Z, ILE304Z, ILE42Y, ILE66Y, ILE70Y, ILE84Y, ILE97Y, LEU180Z, LEU275Z, LEU39Y, LEU40Y, LEU48Z, LEU52Z, LEU59Z, LEU68Y, LEU77Y, LEU93Y, LEU94Y, LYS236Z, LYS29Z, LYS37Y, LYS56Z, LYS76Y, LYS89Y, MET100Y, MET281Z, MET41Y, MET41Z, MET63Y, MET63Z, MET85Y, PHE112Z, PHE28Z, PHE43Z, PRO175Z, PRO177Z, PRO181Z, PRO276Z, PRO297Z, PRO98Y, SER293Z, SER46Z, SER47Z, SER53Z, THR252Z, THR257Z, THR284Z, THR38Y, THR50Z, THR54Z, TRP75Y, TYR103Y, VAL277Z, VAL283Z, VAL295Z, VAL31Z, VAL65Y, VAL65Z, VAL67Y, VAL67Z, VAL83Y, VAL99Y
• Y-D: ASP244D, ASP244Y, ASP86D, ASP86Y, GLN248D, GLN248Y, GLU116D, GLU116Y, ILE84D, ILE84Y, PHE115D, PHE115Y
• Y-E: ALA239Y, ALA240E, ALA240Y, ARG178Y, ARG254E, ARG254Y, ARG261E, ARG278Y, ASN245E, ASN245Y, ASN255E, ASN255Y, ASN280E, ASP244E, ASP244Y, ASP253E, ASP253Y, GLN248E, GLN248Y, GLU205E, GLU205Y, GLY206E, GLY206Y, GLY243E, GLY243Y, GLY247Y, HIS176E, HIS176Y, ILE249E, ILE249Y, LEU242Y, LEU250E, LEU250Y, MET281E, MET281Y, PHE115Y, PRO175E, PRO175Y, PRO177E, PRO177Y, PRO179Y, PRO204E, SER251E, SER251Y, THR252E, THR252Y, THR257E, TRP173E, TRP173Y, TRP256E, TYR207E, TYR207Y, TYR246Y
• Z-C: ASN245Z, ASP244Z, ASP86C, ASP86Z, ASP88C, GLN248C, GLN248Z, GLY87C, ILE84C, ILE84Z, LEU250Z
• Z-D: ALA239D, ALA240D, ALA240Z, ARG178D, ARG254D, ARG254Z, ARG261Z, ARG278D, ASN245D, ASN245Z, ASN255D, ASN255Z, ASN280Z, ASP244D, ASP244Z, ASP253D, ASP253Z, GLN248D, GLN248Z, GLU205D, GLU205Z, GLY206D, GLY206Z, GLY243D, GLY243Z, GLY247D, HIS176D, HIS176Z, ILE249D, ILE249Z, LEU242D, LEU250D, LEU250Z, MET281D, MET281Z, PHE115D, PRO175D, PRO175Z, PRO177D, PRO177Z, PRO179D, PRO204Z, SER251D, SER251Z, THR252D, THR252Z, THR257Z, TRP173D, TRP173Z, TRP256Z, TYR207D, TYR207Z, TYR246D
• C-D: ALA299D, ALA300D, ALA57D, ALA58D, ALA74C, ALA96C, ARG110D, ARG136C, ARG178D, ARG254D, ARG278D, ARG279D, ARG27D, ARG302D, ARG35C, ARG35D, ARG49D, ARG51D, ARG81C, ASN280D, ASN301D, ASN36C, ASN45D, ASN60D, ASN64C, ASN64D, ASN71C, ASP105C, ASP285D, ASP286D, ASP69C, ASP69D, ASP86C, ASP88C, CYS102C, CYS104C, CYS274D, GLN55D, GLN72C, GLN72D, GLU142D, GLU289D, GLU298D, GLU303D, GLU32D, GLU78C, GLU80C, GLU90C, GLU91C, GLU95C, GLY101C, GLY62D, GLY73C, GLY82C, GLY87C, HIS133C, HIS176D, HIS273D, HIS92C, ILE107C, ILE282D, ILE288D, ILE296D, ILE304D, ILE42C, ILE66C, ILE70C, ILE84C, ILE97C, LEU180D, LEU275D, LEU39C, LEU40C, LEU48D, LEU52D, LEU59D, LEU68C, LEU77C, LEU93C, LEU94C, LYS236D, LYS29D, LYS37C, LYS56D, LYS76C, LYS89C, MET100C, MET281D, MET41C, MET41D, MET63C, MET63D, MET85C, PHE112D, PHE28D, PHE43D, PRO175D, PRO177D, PRO181D, PRO276D, PRO297D, PRO98C, SER293D, SER46D, SER47D, SER53D, THR252D, THR257D, THR38C, THR50D, THR54D, TRP75C, TYR103C, VAL277D, VAL283D, VAL295D, VAL31D, VAL65C, VAL65D, VAL67C, VAL67D, VAL83C, VAL99C
• C-E: ALA153C, ALA299C, ALA300C, ALA57C, ALA58C, ALA74E, ALA96E, ARG110C, ARG136E, ARG178C, ARG254C, ARG278C, ARG279C, ARG27C, ARG302C, ARG35C, ARG35E, ARG49C, ARG51C, ARG81E, ASN280C, ASN301C, ASN36E, ASN45C, ASN60C, ASN64C, ASN64E, ASN71E, ASP105E, ASP285C, ASP286C, ASP69C, ASP69E, ASP86E, ASP88E, CYS102E, CYS104E, CYS274C, GLN55C, GLN72C, GLN72E, GLU142C, GLU289C, GLU298C, GLU303C, GLU32C, GLU78E, GLU80E, GLU90E, GLU91E, GLU95E, GLY101E, GLY62C, GLY73E, GLY82E, GLY87E, HIS133E, HIS176C, HIS273C, HIS92E, ILE107E, ILE282C, ILE288C, ILE296C, ILE304C, ILE42E, ILE66E, ILE70E, ILE84E, ILE97E, LEU180C, LEU275C, LEU39E, LEU40E, LEU48C, LEU52C, LEU59C, LEU68E, LEU77E, LEU93E, LEU94E, LYS236C, LYS29C, LYS37E, LYS56C, LYS76E, LYS89E, MET100E, MET281C, MET41C, MET41E, MET63C, MET63E, MET85E, PHE112C, PHE28C, PHE43C, PRO175C, PRO177C, PRO181C, PRO276C, PRO297C, PRO98E, SER293C, SER305C, SER46C, SER47C, SER53C, THR252C, THR257C, THR284C, THR38E, THR50C, THR54C, TRP75E, TYR103E, VAL277C, VAL283C, VAL295C, VAL31C, VAL65C, VAL65E, VAL67C, VAL67E, VAL83E, VAL99E
• D-E: ALA299E, ALA300E, ALA57E, ALA58E, ALA74D, ALA96D, ARG110E, ARG136D, ARG178E, ARG254E, ARG278E, ARG279E, ARG27E, ARG302E, ARG35D, ARG35E, ARG49E, ARG51E, ARG81D, ASN280E, ASN301E, ASN36D, ASN45E, ASN60E, ASN64D, ASN64E, ASN71D, ASP105D, ASP285E, ASP286E, ASP69D, ASP69E, ASP86D, ASP88D, CYS102D, CYS104D, CYS274E, GLN150E, GLN55E, GLN72D, GLN72E, GLU142E, GLU289E, GLU298E, GLU303E, GLU32E, GLU78D, GLU80D, GLU90D, GLU91D, GLU95D, GLY101D, GLY62E, GLY73D, GLY82D, GLY87D, HIS133D, HIS176E, HIS273E, HIS92D, ILE107D, ILE282E, ILE288E, ILE296E, ILE304E, ILE42D, ILE66D, ILE70D, ILE84D, ILE97D, LEU180E, LEU275E, LEU39D, LEU40D, LEU48E, LEU52E, LEU59E, LEU68D, LEU77D, LEU93D, LEU94D, LYS236E, LYS29E, LYS37D, LYS56E, LYS76D, LYS89D, MET100D, MET281E, MET41D, MET41E, MET63D, MET63E, MET85D, PHE112E, PHE28E, PHE43E, PRO175E, PRO177E, PRO181E, PRO276E, PRO297E, PRO98D, SER293E, SER46E, SER47E, SER53E, THR252E, THR257E, THR284E, THR38D, THR50E, THR54E, TRP75D, TYR103D, VAL277E, VAL283E, VAL295E, VAL31E, VAL65D, VAL65E, VAL67D, VAL67E, VAL83D, VAL99D