3LC1

crystal structure of h178n mutant of glyceraldehyde-3-phosphate- dehydrogenase 1 (gapdh 1) from staphylococcus aureus mrsa252 complexed with nad at 2.0 angstrom resolution.

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: P-O
  • Int. Res.: 196
  • Norm. En. per Res.: -4.7909
• Hub Node: P(3)

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
P-R	-32.4092	-31.8201	-112.299	-176.5283	63	3	2	4552	3	28	23
P-O	-132.0449	-166.8095	-640.16	-939.0144	196	50	22	26037	12	64	39
P-Q	-117.1143	-38.5709	-372.91	-528.5952	126	8	5	14569	2	57	56
R-O	-87.56	-49.1527	-365.926	-502.6386	124	11	5	14606	4	58	55
R-Q	-113.6748	-163.9673	-627.905	-905.5472	193	47	21	25387	14	64	36
O-Q	-34.5088	-25.4677	-116.007	-175.9836	68	3	2	4346	3	28	27

Interface residues

• P-R: ALA203P, ALA203R, ARG53P, ARG53R, ASP276P, ASP276R, ASP282P, ASP282R, ASP39P, ASP48P, ASP48R, GLN51P, GLN51R, GLU204P, GLU204R, GLU275P, GLU275R, GLU277P, GLU277R, GLY52P, GLY52R, HIS43P, HIS43R, ILE278P, ILE278R, LEU291P, LEU291R, LYS46P, LYS46R, MET286P, MET286R, MET40P, MET40R, MET50P, MET50R, PRO236P, PRO236R, SER280P, SER280R, SER281P, SER281R, THR274P, THR274R, THR287P, THR287R, THR295P, THR295R, THR49P, THR49R, TRP313P, TRP313R, TYR288P, TYR288R, TYR47P, TYR47R, VAL237P, VAL237R, VAL279P, VAL279R, VAL283P, VAL283R, VAL284P, VAL284R
• P-O: ALA179O, ALA179P, ALA199O, ALA199P, ALA201O, ALA201P, ALA202O, ALA202P, ALA203O, ALA203P, ALA214O, ALA214P, ALA232O, ALA232P, ALA238O, ALA238P, ALA294O, ALA294P, ALA311O, ALA311P, ALA312O, ALA312P, ARG197O, ARG197P, ARG198O, ARG198P, ARG200O, ARG200P, ARG234O, ARG234P, ARG298O, ARG298P, ARG305O, ARG305P, ASN178O, ASN178P, ASN205O, ASN205P, ASN209O, ASN209P, ASN316O, ASN316P, ASP188O, ASP188P, ASP195O, ASP195P, ASP225O, ASP225P, ASP229O, ASP229P, ASP276O, ASP276P, ASP282O, ASP282P, ASP293O, ASP293P, ASP304O, ASP304P, GLN184O, GLN184P, GLN233O, GLN233P, GLN252O, GLN252P, GLN296O, GLN296P, GLN306O, GLN306P, GLU171O, GLU171P, GLU204O, GLU204P, GLU244O, GLU244P, GLU250O, GLU250P, GLU275O, GLU275P, GLU277O, GLU277P, GLY168O, GLY168P, GLY172O, GLY172P, GLY194O, GLY194P, GLY212O, GLY212P, GLY226O, GLY226P, GLY230O, GLY230P, GLY231O, GLY231P, GLY240O, GLY240P, GLY303O, GLY303P, ILE177O, ILE177P, ILE206O, ILE206P, ILE207O, ILE207P, ILE224O, ILE278O, ILE278P, LEU169O, LEU169P, LEU173O, LEU173P, LEU228O, LEU228P, LEU242O, LEU242P, LEU245O, LEU245P, LEU249O, LEU249P, LEU307O, LEU307P, LYS196O, LYS196P, LYS215O, LYS215P, LYS227O, LYS227P, LYS309O, LYS309P, MET174O, MET174P, MET300O, MET300P, MET50O, MET50P, PRO208O, PRO208P, PRO236O, PRO236P, SER210O, SER210P, SER241O, SER241P, SER280O, SER280P, SER281O, SER281P, SER301O, SER301P, THR175O, THR175P, THR176O, THR176P, THR211O, THR211P, THR239O, THR239P, THR243O, THR243P, THR246O, THR246P, THR274O, THR274P, THR295O, THR295P, THR297P, TRP313O, TRP313P, TYR180O, TYR180P, TYR314O, TYR314P, VAL170O, VAL170P, VAL235O, VAL235P, VAL237O, VAL237P, VAL247O, VAL247P, VAL248O, VAL248P, VAL279O, VAL279P, VAL283O, VAL283P, VAL284O, VAL284P, VAL299O, VAL299P, VAL302O, VAL302P, VAL308O, VAL308P, VAL310O, VAL310P
• P-Q: ALA179P, ALA179Q, ALA189P, ALA189Q, ALA199P, ALA199Q, ALA201P, ALA201Q, ALA202P, ALA202Q, ALA203P, ALA203Q, ALA238P, ALA238Q, ALA42P, ALA42Q, ARG12P, ARG12Q, ARG15P, ARG15Q, ARG192P, ARG192Q, ARG197P, ARG197Q, ARG198P, ARG198Q, ARG19P, ARG19Q, ARG200P, ARG200Q, ARG234P, ARG53P, ARG53Q, ASN185P, ASN185Q, ASN205P, ASN205Q, ASN316P, ASN316Q, ASP183P, ASP183Q, ASP188P, ASP188Q, ASP195P, ASP195Q, ASP34P, ASP34Q, ASP37P, ASP37Q, ASP38P, ASP38Q, ASP39P, ASP39Q, ASP48P, ASP48Q, GLN184P, GLN184Q, GLN187P, GLN187Q, GLN51P, GLN51Q, GLU204P, GLU204Q, GLU317P, GLU317Q, GLY11P, GLY11Q, GLY182P, GLY182Q, GLY194P, GLY194Q, GLY240P, GLY240Q, GLY52P, GLY52Q, GLY9P, GLY9Q, HIS191P, HIS191Q, HIS43P, HIS43Q, ILE207P, ILE207Q, LEU35P, LEU35Q, LEU41P, LEU41Q, LEU44P, LEU44Q, LEU45P, LEU45Q, LYS193P, LYS193Q, LYS196P, LYS196Q, LYS46P, LYS46Q, MET40P, MET40Q, MET50P, MET50Q, PHE10P, PHE10Q, PRO190P, PRO190Q, PRO236P, PRO236Q, THR181P, THR181Q, THR186P, THR186Q, THR239P, THR239Q, THR36P, THR36Q, THR49P, THR49Q, TYR180P, TYR180Q, TYR47P, TYR47Q, VAL235Q, VAL237P, VAL237Q, VAL60P, VAL60Q
• R-O: ALA179O, ALA179R, ALA189O, ALA189R, ALA199O, ALA199R, ALA201O, ALA201R, ALA202O, ALA202R, ALA203O, ALA203R, ALA238O, ALA238R, ALA42O, ALA42R, ARG12O, ARG12R, ARG15O, ARG15R, ARG192O, ARG192R, ARG197O, ARG197R, ARG198O, ARG198R, ARG19O, ARG19R, ARG200O, ARG200R, ARG53O, ARG53R, ASN185O, ASN185R, ASN205O, ASN205R, ASN316O, ASN316R, ASP183O, ASP183R, ASP188O, ASP188R, ASP195O, ASP195R, ASP34O, ASP34R, ASP37O, ASP37R, ASP38O, ASP38R, ASP39O, ASP39R, ASP48O, ASP48R, GLN184O, GLN184R, GLN187O, GLN187R, GLN51O, GLN51R, GLU204O, GLU204R, GLU317O, GLU317R, GLY11O, GLY11R, GLY182O, GLY182R, GLY194O, GLY194R, GLY240O, GLY240R, GLY52O, GLY52R, GLY9O, GLY9R, HIS191O, HIS191R, HIS43O, HIS43R, ILE207O, ILE207R, LEU35O, LEU35R, LEU41O, LEU41R, LEU44O, LEU44R, LEU45O, LEU45R, LYS193O, LYS193R, LYS196O, LYS196R, LYS46O, LYS46R, MET40O, MET40R, MET50O, MET50R, PHE10O, PHE10R, PRO190O, PRO190R, PRO236O, PRO236R, THR181O, THR181R, THR186O, THR186R, THR239O, THR239R, THR36O, THR36R, THR49O, THR49R, TYR180O, TYR180R, TYR47O, TYR47R, VAL237O, VAL237R, VAL60O, VAL60R
• R-Q: ALA179Q, ALA179R, ALA199Q, ALA199R, ALA201Q, ALA201R, ALA202Q, ALA202R, ALA203Q, ALA203R, ALA214R, ALA232Q, ALA232R, ALA238Q, ALA238R, ALA294Q, ALA294R, ALA311Q, ALA311R, ARG197Q, ARG197R, ARG198Q, ARG198R, ARG200Q, ARG200R, ARG234Q, ARG234R, ARG298Q, ARG298R, ARG305Q, ARG305R, ASN178Q, ASN178R, ASN205Q, ASN205R, ASN209Q, ASN209R, ASN316Q, ASN316R, ASP188Q, ASP188R, ASP195Q, ASP195R, ASP225Q, ASP225R, ASP229Q, ASP229R, ASP276Q, ASP276R, ASP282Q, ASP282R, ASP293Q, ASP293R, ASP304Q, ASP304R, GLN184Q, GLN184R, GLN233Q, GLN233R, GLN252Q, GLN252R, GLN296Q, GLN296R, GLN306Q, GLN306R, GLU171Q, GLU171R, GLU204Q, GLU204R, GLU244Q, GLU244R, GLU250Q, GLU250R, GLU275Q, GLU275R, GLU277Q, GLU277R, GLY168Q, GLY172Q, GLY172R, GLY194Q, GLY194R, GLY212R, GLY226Q, GLY226R, GLY230Q, GLY230R, GLY231Q, GLY231R, GLY240Q, GLY240R, GLY303Q, GLY303R, ILE177Q, ILE177R, ILE206Q, ILE206R, ILE207Q, ILE207R, ILE224Q, ILE224R, ILE278Q, ILE278R, LEU169Q, LEU169R, LEU173Q, LEU173R, LEU228Q, LEU228R, LEU242Q, LEU242R, LEU245Q, LEU245R, LEU249Q, LEU249R, LEU307Q, LEU307R, LYS196Q, LYS196R, LYS215Q, LYS215R, LYS227Q, LYS227R, LYS309Q, LYS309R, MET174Q, MET174R, MET300Q, MET300R, MET50Q, MET50R, PRO208Q, PRO208R, PRO236Q, PRO236R, SER210Q, SER210R, SER241Q, SER241R, SER280Q, SER280R, SER281Q, SER281R, SER301Q, SER301R, THR175Q, THR175R, THR176Q, THR176R, THR211Q, THR211R, THR239Q, THR239R, THR243Q, THR243R, THR246Q, THR246R, THR274Q, THR274R, THR295Q, THR295R, THR297Q, THR297R, TRP313Q, TRP313R, TYR180Q, TYR180R, TYR314Q, TYR314R, VAL170Q, VAL170R, VAL235Q, VAL235R, VAL237Q, VAL237R, VAL247Q, VAL247R, VAL248Q, VAL248R, VAL279Q, VAL279R, VAL283Q, VAL283R, VAL284Q, VAL284R, VAL299Q, VAL299R, VAL302Q, VAL302R, VAL308Q, VAL308R, VAL310Q, VAL310R
• O-Q: ALA203O, ALA203Q, ARG53O, ARG53Q, ASP276O, ASP276Q, ASP282O, ASP282Q, ASP315O, ASP315Q, ASP39O, ASP39Q, ASP48O, ASP48Q, GLN51O, GLN51Q, GLU204O, GLU204Q, GLU275O, GLU275Q, GLU277O, GLU277Q, GLY285O, GLY285Q, GLY52O, GLY52Q, HIS43O, HIS43Q, ILE278O, ILE278Q, LEU291O, LEU291Q, LYS46O, LYS46Q, MET286O, MET286Q, MET318O, MET40O, MET40Q, MET50O, MET50Q, PHE54O, PRO236O, PRO236Q, SER280O, SER280Q, SER281O, SER281Q, THR274O, THR274Q, THR287O, THR287Q, THR295O, THR295Q, THR49O, THR49Q, TYR288O, TYR288Q, TYR47O, TYR47Q, VAL237O, VAL237Q, VAL279O, VAL279Q, VAL283O, VAL283Q, VAL284O, VAL284Q