2GVG

crystal structure of human nmprtase and its complex with nmn

• Total interactions analyzed: 15
• Total true interactions: 10
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 371
  • Norm. En. per Res.: -4.2479
• Hub Node: B(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-C	-179.174	-91.9879	-1304.82	-1575.9819	371	67	22	50044	14	127	120
A-E	-4.7994	0.0	-51.6726	-56.472	31	5	2	2079	0	9	11
A-F	-34.4946	3.5671	-88.2438	-119.1713	56	7	0	4061	3	26	27
B-C	0.0	0.0	-0.0055	-0.0055	2	0	0	4	0	1	6
B-D	0.0	4.5437	-0.7382	3.8055	16	0	0	166	0	17	18
B-E	0.0	0.0	-0.0371	-0.0371	4	0	0	25	0	1	2
B-F	0.0	-2.1809	-12.7145	-14.8954	26	1	0	745	0	28	17
C-E	-12.6473	-18.4441	-94.465	-125.5564	60	5	0	4410	3	27	27
C-F	-25.1236	0.0	-60.249	-85.3726	33	4	2	2308	0	10	11
D-E	-167.6306	-92.108	-1306.22	-1565.9586	373	62	29	49840	15	128	116

Interface residues

• A-C: ALA14A, ALA14C, ALA204A, ALA204C, ALA222A, ALA222C, ALA225A, ALA225C, ALA244A, ALA244C, ALA245A, ALA245C, ALA252A, ALA252C, ALA261A, ALA261C, ALA286A, ALA419A, ALA419C, ALA83A, ALA83C, ARG196A, ARG196C, ARG311A, ARG311C, ARG392A, ARG392C, ARG40C, ARG424A, ARG424C, ASN10A, ASN10C, ASN146A, ASN146C, ASN285A, ASN285C, ASN316A, ASN316C, ASN407A, ASN412A, ASN412C, ASN422A, ASN422C, ASP16A, ASP16C, ASP192A, ASP192C, ASP219A, ASP219C, ASP235A, ASP235C, ASP256A, ASP256C, ASP260A, ASP260C, ASP279A, ASP279C, ASP282A, ASP282C, ASP313A, ASP313C, ASP319A, ASP319C, ASP354A, ASP354C, ASP393A, ASP393C, ASP416A, ASP416C, ASP420A, ASP420C, ASP85A, ASP85C, ASP93A, ASP93C, ASP94A, ASP94C, CYS397A, CYS397C, CYS401A, CYS401C, GLN154A, GLN154C, GLN201A, GLN201C, GLN25A, GLN25C, GLN268A, GLN268C, GLN388A, GLN388C, GLN92A, GLN92C, GLU149A, GLU149C, GLU202A, GLU202C, GLU246A, GLU246C, GLU445A, GLU82A, GLU82C, GLU89A, GLU89C, GLY194A, GLY194C, GLY197A, GLY197C, GLY205A, GLY205C, GLY207A, GLY207C, GLY217A, GLY217C, GLY223A, GLY223C, GLY239A, GLY239C, GLY254A, GLY254C, GLY315A, GLY315C, GLY353A, GLY353C, GLY355A, GLY355C, GLY383A, GLY383C, GLY384A, GLY384C, GLY385A, GLY385C, HIS191A, HIS191C, HIS22A, HIS22C, HIS247A, HIS247C, HIS257A, HIS257C, HIS264A, HIS264C, HIS90A, HIS90C, ILE11A, ILE11C, ILE151A, ILE151C, ILE206A, ILE206C, ILE250A, ILE250C, ILE265A, ILE265C, ILE283A, ILE283C, ILE411A, ILE411C, ILE65A, ILE65C, LEU12A, LEU12C, LEU13A, LEU13C, LEU152A, LEU152C, LEU212A, LEU212C, LEU224A, LEU224C, LEU387A, LEU387C, LEU390A, LEU390C, LYS19A, LYS19C, LYS216A, LYS216C, LYS228A, LYS228C, LYS229A, LYS229C, LYS24A, LYS24C, LYS255A, LYS255C, LYS323A, LYS323C, LYS32A, LYS32C, LYS389A, LYS389C, LYS400A, LYS400C, LYS415A, LYS415C, LYS423A, LYS423C, LYS427A, LYS427C, LYS68A, LYS68C, LYS88A, LYS88C, PHE193A, PHE193C, PHE262C, PHE269A, PHE269C, PHE37A, PHE37C, PHE399A, PHE399C, PHE414A, PHE414C, PHE91A, PHE91C, PHE9A, PHE9C, PRO158A, PRO158C, PRO236A, PRO236C, PRO238A, PRO238C, PRO243A, PRO243C, PRO273A, PRO273C, PRO27A, PRO27C, PRO28A, PRO28C, PRO312A, PRO312C, PRO317A, PRO317C, PRO417A, PRO417C, PRO421A, PRO421C, SER155A, SER155C, SER17A, SER17C, SER199A, SER199C, SER200A, SER200C, SER241A, SER241C, SER248A, SER248C, SER271A, SER271C, SER275A, SER275C, SER278A, SER280A, SER280C, SER314A, SER314C, SER35A, SER35C, SER398A, SER398C, SER402A, SER402C, SER425A, SER425C, THR145A, THR150A, THR150C, THR15A, THR15C, THR160A, THR160C, THR203A, THR203C, THR218A, THR218C, THR21A, THR21C, THR220A, THR220C, THR249A, THR249C, THR251A, THR251C, THR30A, THR30C, THR320A, THR320C, THR391A, THR391C, THR406A, THR406C, TRP143A, TRP147A, TRP147C, TRP156A, TRP156C, TRP253A, TRP253C, TYR142C, TYR157A, TYR157C, TYR188A, TYR188C, TYR18A, TYR18C, TYR195A, TYR195C, TYR23A, TYR23C, TYR240A, TYR240C, TYR26A, TYR26C, TYR281A, TYR281C, TYR284A, TYR284C, TYR34A, TYR34C, TYR403A, TYR403C, TYR64A, TYR64C, TYR69A, TYR69C, TYR87A, TYR87C, VAL153A, VAL153C, VAL161A, VAL161C, VAL198A, VAL198C, VAL20A, VAL20C, VAL221A, VAL221C, VAL237A, VAL237C, VAL242A, VAL242C, VAL266A, VAL266C, VAL272A, VAL272C, VAL274A, VAL274C, VAL276A, VAL276C, VAL277A, VAL277C, VAL33A, VAL33C, VAL404A, VAL404C, VAL405A, VAL405C, VAL413A, VAL413C, VAL418A, VAL418C, VAL86A, VAL86C, VAL95A, VAL95C
• A-E: ALA286A, ALA437E, ARG434E, ASN285A, ASN439E, ASP256A, ASP282A, CYS287A, GLU288A, GLU293A, GLU326A, GLU452E, GLU55E, GLY438E, ILE283A, ILE290A, ILE327A, LEU328A, LYS174E, LYS255A, LYS289A, LYS323A, LYS330A, LYS331A, PHE440E, PRO436E, THR435E, TYR284A, TYR453E, VAL324A, VAL441E
• A-F: ALA437A, ALA437F, ARG127A, ARG424A, ARG434A, ASN337F, ASN439A, ASN483F, GLN370F, GLU178F, GLU336F, GLU366F, GLU41A, GLU444A, GLU445A, GLU451A, GLU452A, GLY128A, GLY340F, GLY367F, GLY438A, GLY446A, GLY448A, GLY454A, HIS433A, ILE484F, LEU177F, LEU343F, LEU443A, LEU450A, LYS174F, LYS339F, LYS342F, LYS369F, LYS371F, LYS427A, LYS447A, MET368F, MET372F, PHE414A, PHE440A, PRO421A, PRO436A, SER374F, THR179F, THR335F, THR435A, THR442A, TRP373F, TYR175F, TYR341F, TYR453A, VAL334F, VAL365F, VAL418A, VAL441A
• B-C: LYS71B, MET372C
• B-D: ASP260B, ASP93D, ASP94D, GLN268B, GLN92D, GLU263B, GLU89D, GLU98D, HIS257B, HIS264B, LEU298B, LYS259B, LYS84D, LYS88D, THR267B, TRP253B
• B-E: HIS297B, LEU298B, PRO236E, THR267B
• B-F: ASN464B, ASN464F, ASP449B, ASP449F, ASP456B, GLN455B, GLN455F, GLU115B, GLU115F, GLU451B, GLU451F, GLU452B, GLU452F, HIS459B, HIS459F, LEU450B, LEU450F, LYS117B, LYS117F, LYS463B, LYS463F, THR137B, THR137F, THR460B, THR460F, THR468B
• C-E: ALA437C, ALA437E, ARG127C, ARG424C, ARG434C, ASN129C, ASN337E, ASN439C, ASN483E, GLN370E, GLU178E, GLU336E, GLU366E, GLU41C, GLU444C, GLU445C, GLU451C, GLU452C, GLY128C, GLY181E, GLY340E, GLY367E, GLY438C, GLY438E, GLY448C, GLY454C, HIS433C, ILE484E, LEU177E, LEU322E, LEU343E, LEU443C, LEU450C, LYS174E, LYS339E, LYS342E, LYS369E, LYS371E, LYS426C, LYS427C, LYS447C, MET368E, MET372E, PHE440C, PRO126C, PRO421C, PRO436C, SER338E, SER374E, THR179E, THR335E, THR435C, THR442C, TRP373E, TYR175E, TYR341E, TYR453C, VAL334E, VAL418C, VAL441C
• C-F: ALA286C, ALA437F, ARG434F, ASN285C, ASN439F, ASP256C, ASP282C, CYS287C, GLU288C, GLU293C, GLU326C, GLU452F, GLU55F, GLY438F, GLY454F, ILE283C, ILE290C, ILE327C, LEU328C, LYS174F, LYS255C, LYS289C, LYS323C, LYS330C, LYS331C, PHE440F, PRO126F, PRO436F, THR435F, TYR284C, TYR453F, VAL324C, VAL441F
• D-E: ALA14D, ALA14E, ALA204D, ALA204E, ALA222D, ALA222E, ALA225D, ALA225E, ALA244D, ALA244E, ALA245D, ALA245E, ALA252D, ALA252E, ALA261D, ALA261E, ALA286D, ALA286E, ALA419D, ALA419E, ALA83D, ALA83E, ARG196D, ARG196E, ARG311D, ARG311E, ARG392D, ARG392E, ARG40E, ARG424D, ARG424E, ASN10D, ASN10E, ASN146D, ASN146E, ASN285D, ASN285E, ASN316D, ASN316E, ASN412D, ASN412E, ASN422D, ASN422E, ASP16D, ASP16E, ASP192D, ASP192E, ASP219D, ASP219E, ASP235D, ASP235E, ASP256D, ASP256E, ASP260D, ASP260E, ASP279D, ASP279E, ASP282D, ASP282E, ASP313D, ASP313E, ASP319D, ASP319E, ASP354D, ASP354E, ASP393D, ASP393E, ASP416D, ASP416E, ASP420D, ASP420E, ASP85D, ASP85E, ASP93D, ASP93E, ASP94D, ASP94E, CYS397D, CYS397E, CYS401D, CYS401E, GLN154D, GLN154E, GLN201D, GLN201E, GLN25D, GLN25E, GLN268D, GLN268E, GLN388D, GLN388E, GLN92D, GLN92E, GLU149D, GLU149E, GLU202D, GLU202E, GLU246D, GLU246E, GLU82D, GLU82E, GLU89D, GLU89E, GLY194D, GLY194E, GLY197D, GLY197E, GLY205D, GLY205E, GLY207D, GLY207E, GLY217D, GLY217E, GLY223D, GLY223E, GLY239D, GLY239E, GLY254D, GLY254E, GLY315D, GLY315E, GLY353D, GLY355D, GLY355E, GLY383D, GLY383E, GLY384D, GLY384E, GLY385D, GLY385E, HIS191D, HIS191E, HIS22D, HIS22E, HIS247D, HIS247E, HIS257D, HIS257E, HIS264D, HIS264E, HIS90D, HIS90E, ILE11D, ILE11E, ILE151D, ILE151E, ILE206D, ILE206E, ILE250D, ILE250E, ILE265D, ILE265E, ILE283D, ILE283E, ILE411D, ILE411E, ILE65D, ILE65E, LEU12D, LEU12E, LEU13D, LEU13E, LEU152D, LEU152E, LEU212D, LEU212E, LEU224D, LEU224E, LEU387D, LEU387E, LEU390D, LEU390E, LYS19D, LYS19E, LYS216D, LYS216E, LYS228D, LYS228E, LYS229D, LYS24D, LYS24E, LYS255D, LYS255E, LYS323D, LYS323E, LYS32D, LYS32E, LYS389D, LYS389E, LYS400D, LYS400E, LYS415D, LYS415E, LYS423D, LYS423E, LYS427D, LYS427E, LYS68D, LYS68E, LYS88D, LYS88E, PHE193D, PHE193E, PHE262D, PHE262E, PHE269D, PHE269E, PHE37D, PHE37E, PHE399D, PHE399E, PHE414D, PHE414E, PHE91D, PHE91E, PHE96E, PHE9D, PHE9E, PRO158D, PRO158E, PRO236D, PRO236E, PRO238D, PRO238E, PRO243D, PRO243E, PRO273D, PRO273E, PRO27D, PRO27E, PRO28D, PRO28E, PRO312D, PRO312E, PRO317D, PRO417D, PRO417E, PRO421D, PRO421E, SER155D, SER155E, SER17D, SER17E, SER199D, SER199E, SER200D, SER200E, SER241D, SER241E, SER248D, SER248E, SER270E, SER271D, SER271E, SER275D, SER275E, SER278D, SER278E, SER280D, SER280E, SER314D, SER314E, SER35D, SER35E, SER398D, SER398E, SER402D, SER402E, SER425D, SER425E, THR145D, THR150D, THR150E, THR15D, THR15E, THR160D, THR160E, THR203D, THR203E, THR218D, THR218E, THR21D, THR21E, THR220D, THR220E, THR249D, THR249E, THR251D, THR251E, THR267E, THR30D, THR30E, THR320D, THR320E, THR391D, THR391E, THR406D, THR406E, TRP143D, TRP147D, TRP147E, TRP156D, TRP156E, TRP253D, TRP253E, TYR142D, TYR142E, TYR157D, TYR157E, TYR188D, TYR188E, TYR18D, TYR18E, TYR195D, TYR195E, TYR23D, TYR23E, TYR240D, TYR240E, TYR26D, TYR26E, TYR281D, TYR281E, TYR284D, TYR284E, TYR34D, TYR34E, TYR403D, TYR403E, TYR64D, TYR64E, TYR69D, TYR69E, TYR87D, TYR87E, VAL153D, VAL153E, VAL161D, VAL161E, VAL198D, VAL198E, VAL20D, VAL20E, VAL221D, VAL221E, VAL237D, VAL237E, VAL242D, VAL242E, VAL266D, VAL266E, VAL272D, VAL272E, VAL274D, VAL274E, VAL276D, VAL276E, VAL277D, VAL277E, VAL33D, VAL33E, VAL404D, VAL404E, VAL405D, VAL405E, VAL413D, VAL413E, VAL418D, VAL418E, VAL86D, VAL86E, VAL95D, VAL95E