3PHB

crystal structure of human purine nucleoside phosphorylase in complex with dadme-immg

• Total interactions analyzed: 15
• Total true interactions: 7
• Strongest Interaction:
  • Chains: E-Y
  • Int. Res.: 118
  • Norm. En. per Res.: -4.2504
• Hub Node: Q(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
E-Q	-71.3594	-36.4051	-401.919	-509.6835	125	20	9	15964	2	31	35
E-Y	-82.9566	-45.4505	-373.142	-501.5491	118	19	9	15048	4	28	33
Q-S	-10.6266	0.763	-103.942	-113.8056	68	8	0	5470	0	1	12
Q-Y	-83.7912	-38.5728	-387.024	-509.3881	125	22	9	16047	2	29	37
S-T	-75.6554	-29.8729	-377.872	-483.4003	119	22	10	15471	1	27	35
S-U	-66.3396	-27.7909	-357.361	-451.4915	113	17	9	14404	3	26	33
T-U	-92.1097	-39.1366	-393.481	-524.7273	124	17	10	16020	3	30	36

Interface residues

• E-Q: ALA161E, ALA165E, ALA196Q, ALA204Q, ALA214E, ALA255Q, ARG133E, ARG148E, ARG158E, ARG168E, ARG171E, ARG207Q, ARG229E, ARG58Q, ASN137E, ASN137Q, ASN145E, ASN151E, ASN256Q, ASP134E, ASP157E, ASP164E, ASP215E, ASP248Q, CYS206Q, GLN144E, GLN144Q, GLN172E, GLN210E, GLU153E, GLU201Q, GLU205Q, GLU250Q, GLU253Q, GLU258Q, GLU2E, GLU89Q, GLY140E, GLY140Q, GLY143E, GLY143Q, GLY149E, GLY190E, GLY197Q, GLY213E, GLY232E, GLY4Q, GLY90Q, HIS135E, HIS230E, HIS257Q, HIS64Q, HIS86Q, ILE136E, ILE226E, ILE246Q, LEU0E, LEU138E, LEU138Q, LEU147E, LEU209E, LEU209Q, LEU212E, LEU212Q, LEU252Q, LEU261Q, LEU93Q, LYS211E, LYS211Q, LYS254Q, LYS95Q, MET162E, MET194E, MET194Q, MET1E, MET1Q, MET219Q, MET247Q, MET87Q, PHE141E, PHE141Q, PHE159E, PHE200Q, PRO-2E, PRO139E, PRO139Q, PRO146E, PRO150E, PRO160E, PRO198Q, PRO223E, PRO57Q, PRO62Q, PRO92Q, SER142E, SER142Q, SER163E, SER199Q, SER251Q, SER33Q, THR-1E, THR191E, THR202Q, THR60Q, TRP94Q, TYR166E, TYR192E, TYR249Q, TYR5Q, TYR88Q, TYR91Q, VAL193E, VAL193Q, VAL195Q, VAL203Q, VAL208E, VAL208Q, VAL217Q, VAL222E, VAL225E, VAL227E, VAL245Q, VAL260Q, VAL61Q, VAL96Q
• E-Y: ALA161Y, ALA165Y, ALA196E, ALA204E, ALA214Y, ALA255E, ARG133Y, ARG148Y, ARG158Y, ARG168Y, ARG171Y, ARG207E, ARG229Y, ASN137E, ASN137Y, ASN145Y, ASN151Y, ASN256E, ASN3Y, ASP134Y, ASP157Y, ASP164Y, ASP215Y, ASP248E, CYS206E, GLN144E, GLN144Y, GLN210Y, GLU153Y, GLU201E, GLU205E, GLU250E, GLU253E, GLU258E, GLU2Y, GLU89E, GLY140E, GLY140Y, GLY143E, GLY143Y, GLY149Y, GLY190Y, GLY197E, GLY213Y, GLY63E, GLY90E, HIS135Y, HIS230Y, HIS257E, HIS64E, HIS86E, ILE136Y, ILE226Y, ILE246E, LEU138E, LEU138Y, LEU147Y, LEU209E, LEU209Y, LEU212E, LEU212Y, LEU252E, LEU261E, LEU93E, LYS211E, LYS211Y, LYS254E, LYS95E, MET162Y, MET194E, MET194Y, MET1E, MET1Y, MET219E, MET247E, MET87E, PHE141E, PHE141Y, PHE159Y, PHE200E, PRO139E, PRO139Y, PRO146Y, PRO150Y, PRO160Y, PRO198E, PRO223Y, PRO62E, PRO92E, SER142E, SER142Y, SER163Y, SER199E, SER251E, SER33E, THR191Y, THR202E, THR60E, TRP94E, TYR166Y, TYR192Y, TYR249E, TYR88E, TYR91E, VAL193E, VAL193Y, VAL195E, VAL203E, VAL208E, VAL208Y, VAL217E, VAL222Y, VAL225Y, VAL227Y, VAL245E, VAL260E, VAL61E, VAL96E
• Q-S: ALA280Q, ALA280S, ALA77Q, ALA77S, ARG173Q, ARG173S, ARG234Q, ARG24Q, ARG24S, ARG76Q, ARG76S, ASN74Q, ASN74S, GLN180Q, GLN180S, GLN26Q, GLN26S, GLN273S, GLN44Q, GLN44S, GLU183S, GLY182Q, GLY182S, GLY71Q, GLY75Q, GLY75S, HIS23Q, HIS23S, ILE277Q, ILE277S, ILE282Q, ILE282S, LEU278Q, LEU278S, LEU284Q, LEU284S, LEU73Q, LEU73S, LYS179Q, LYS179S, LYS22Q, LYS22S, MET170Q, MET170S, MET181Q, MET181S, MET279Q, MET279S, PHE72Q, PHE72S, PRO283Q, PRO283S, PRO285Q, PRO285S, SER176Q, SER176S, SER276Q, SER276S, SER281Q, SER281S, THR169Q, THR169S, THR177Q, THR177S, THR43Q, THR43S, TRP178Q, TRP178S
• Q-Y: ALA161Q, ALA165Q, ALA196Y, ALA204Y, ALA214Q, ALA255Y, ARG133Q, ARG148Q, ARG158Q, ARG168Q, ARG171Q, ARG207Y, ARG229Q, ARG58Y, ASN137Q, ASN137Y, ASN145Q, ASN151Q, ASN256Y, ASN3Q, ASN3Y, ASP134Q, ASP157Q, ASP164Q, ASP215Q, ASP248Y, CYS206Y, GLN144Q, GLN144Y, GLN210Q, GLU153Q, GLU201Y, GLU205Y, GLU250Y, GLU253Y, GLU258Y, GLU2Q, GLU2Y, GLU89Y, GLY140Q, GLY140Y, GLY143Q, GLY143Y, GLY149Q, GLY190Q, GLY197Y, GLY213Q, GLY4Y, GLY63Y, GLY90Y, HIS135Q, HIS230Q, HIS257Y, HIS64Y, HIS86Y, ILE132Q, ILE136Q, ILE226Q, ILE246Y, LEU0Q, LEU138Q, LEU138Y, LEU147Q, LEU209Q, LEU209Y, LEU212Q, LEU212Y, LEU252Y, LEU261Y, LEU93Y, LYS211Q, LYS211Y, LYS254Y, LYS95Y, MET162Q, MET194Q, MET194Y, MET1Q, MET219Y, MET247Y, MET87Y, PHE141Q, PHE141Y, PHE159Q, PHE200Y, PRO139Q, PRO139Y, PRO146Q, PRO150Q, PRO160Q, PRO198Y, PRO57Y, PRO62Y, PRO92Y, SER142Q, SER142Y, SER163Q, SER199Y, SER251Y, SER33Y, THR-1Q, THR191Q, THR202Y, THR60Y, TRP94Y, TYR166Q, TYR192Q, TYR249Y, TYR5Y, TYR88Y, TYR91Y, VAL193Q, VAL193Y, VAL195Y, VAL203Y, VAL208Q, VAL208Y, VAL217Y, VAL222Q, VAL225Q, VAL227Q, VAL245Y, VAL260Y, VAL61Y, VAL96Y
• S-T: ALA161S, ALA165S, ALA196T, ALA204T, ALA214S, ALA255T, ARG133S, ARG148S, ARG158S, ARG168S, ARG171S, ARG207T, ARG229S, ARG58T, ASN137S, ASN137T, ASN145S, ASN151S, ASN256T, ASN3S, ASP134S, ASP157S, ASP164S, ASP215S, ASP248T, CYS206T, GLN144S, GLN144T, GLN210S, GLU153S, GLU201T, GLU205T, GLU250T, GLU253T, GLU258T, GLU2S, GLU89T, GLY140S, GLY140T, GLY143S, GLY143T, GLY149S, GLY190S, GLY197T, GLY213S, GLY90T, HIS135S, HIS230S, HIS257T, HIS64T, HIS86T, ILE136S, ILE226S, ILE246T, LEU0S, LEU138S, LEU138T, LEU147S, LEU209S, LEU209T, LEU212S, LEU212T, LEU252T, LEU261T, LEU93T, LYS211S, LYS211T, LYS254T, LYS95T, MET162S, MET194S, MET194T, MET1S, MET1T, MET219T, MET247T, MET87T, PHE141S, PHE141T, PHE159S, PHE200T, PRO139S, PRO139T, PRO146S, PRO150S, PRO160S, PRO198T, PRO57T, PRO62T, PRO92T, SER142S, SER142T, SER163S, SER199T, SER251T, SER33T, THR191S, THR202T, THR60T, TRP94T, TYR166S, TYR192S, TYR249T, TYR88T, TYR91T, VAL193S, VAL193T, VAL195T, VAL203T, VAL208S, VAL208T, VAL217T, VAL222S, VAL225S, VAL227S, VAL245T, VAL260T, VAL61T, VAL96T
• S-U: ALA161U, ALA165U, ALA196S, ALA204S, ALA214U, ALA255S, ARG133U, ARG148U, ARG158U, ARG168U, ARG171U, ARG207S, ARG229U, ASN137S, ASN137U, ASN145U, ASN151U, ASN256S, ASP134U, ASP157U, ASP164U, ASP215U, ASP248S, CYS206S, GLN144S, GLN144U, GLN210U, GLU153U, GLU201S, GLU205S, GLU250S, GLU253S, GLU258S, GLU89S, GLY140S, GLY140U, GLY143S, GLY143U, GLY149U, GLY190U, GLY197S, GLY213U, GLY232U, GLY90S, HIS135U, HIS230U, HIS257S, HIS64S, HIS86S, ILE136U, ILE226U, ILE246S, LEU138S, LEU138U, LEU147U, LEU209S, LEU209U, LEU212S, LEU212U, LEU252S, LEU261S, LEU93S, LYS211S, LYS211U, LYS254S, LYS95S, MET162U, MET194S, MET194U, MET219S, MET247S, MET87S, PHE141S, PHE141U, PHE159U, PHE200S, PRO139S, PRO139U, PRO146U, PRO150U, PRO160U, PRO198S, PRO62S, PRO92S, SER142S, SER142U, SER163U, SER199S, SER251S, SER33S, THR191U, THR202S, THR60S, TRP94S, TYR166U, TYR192U, TYR249S, TYR88S, TYR91S, VAL193S, VAL193U, VAL195S, VAL203S, VAL208S, VAL208U, VAL217S, VAL222U, VAL225U, VAL227U, VAL245S, VAL260S, VAL61S, VAL96S
• T-U: ALA161T, ALA165T, ALA196U, ALA204U, ALA214T, ALA255U, ARG133T, ARG148T, ARG158T, ARG168T, ARG171T, ARG207U, ARG229T, ARG58U, ASN137T, ASN137U, ASN145T, ASN151T, ASN256U, ASN3T, ASP134T, ASP157T, ASP164T, ASP215T, ASP248U, CYS206U, GLN144T, GLN144U, GLN210T, GLU153T, GLU201U, GLU205U, GLU250U, GLU253U, GLU258U, GLU2T, GLU89U, GLY140T, GLY140U, GLY143T, GLY143U, GLY149T, GLY190T, GLY197U, GLY213T, GLY232T, GLY4U, GLY63U, GLY90U, HIS135T, HIS230T, HIS257U, HIS64U, HIS86U, ILE136T, ILE226T, ILE246U, LEU0T, LEU138T, LEU138U, LEU147T, LEU209T, LEU209U, LEU212T, LEU212U, LEU252U, LEU261U, LEU93U, LYS211T, LYS211U, LYS254U, LYS95U, MET162T, MET194T, MET194U, MET1T, MET219U, MET247U, MET87U, PHE141T, PHE141U, PHE159T, PHE200U, PRO-2T, PRO139T, PRO139U, PRO146T, PRO150T, PRO160T, PRO198U, PRO57U, PRO62U, PRO92U, SER142T, SER142U, SER163T, SER199U, SER251U, SER33U, THR-1T, THR191T, THR202U, THR60U, TRP94U, TYR166T, TYR192T, TYR249U, TYR5U, TYR88U, TYR91U, VAL193T, VAL193U, VAL195U, VAL203U, VAL208T, VAL208U, VAL217U, VAL222T, VAL225T, VAL227T, VAL245U, VAL260U, VAL61U, VAL96U