3T07

crystal structure of s. aureus pyruvate kinase in complex with a naturally occurring bis-indole alkaloid

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 138
  • Norm. En. per Res.: -2.5243
• 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	-103.6951	-3.5928	-391.364	-498.6519	206	30	11	17906	4	28	38
A-D	-66.537	-42.852	-238.967	-348.356	138	18	3	12134	8	64	51
B-C	-60.8609	-41.1555	-222.734	-324.7504	135	7	3	11394	8	62	51
C-D	-105.457	-2.1496	-380.151	-487.7575	207	28	12	17696	4	29	39

Interface residues

• A-B: ALA358A, ALA358B, ALA364A, ALA367A, ALA367B, ALA429A, ALA429B, ALA454A, ALA454B, ALA541A, ALA541B, ALA572A, ALA572B, ALA573A, ALA573B, ALA582A, ALA582B, ARG204A, ARG204B, ARG484A, ARG484B, ASN357A, ASN357B, ASN369A, ASN369B, ASN432A, ASN432B, ASN465A, ASN465B, ASN478A, ASN478B, ASN534A, ASN534B, ASN583A, ASN583B, ASP237B, ASP428A, ASP428B, ASP474A, ASP474B, ASP571A, ASP571B, GLN265B, GLN480A, GLN480B, GLN574A, GLN574B, GLU202A, GLU202B, GLU205A, GLU205B, GLU208A, GLU208B, GLU209A, GLU209B, GLU230A, GLU230B, GLU231A, GLU231B, GLU234A, GLU234B, GLU352A, GLU352B, GLU460A, GLU460B, GLU475A, GLU475B, GLU546A, GLU546B, GLY270A, GLY270B, GLY360A, GLY360B, GLY455A, GLY455B, GLY459A, GLY459B, GLY462A, GLY462B, GLY473A, GLY473B, GLY481A, GLY481B, GLY483A, GLY483B, GLY485A, GLY485B, GLY535A, GLY535B, GLY548A, GLY548B, HIS365A, HIS365B, HIS470A, HIS470B, ILE203A, ILE203B, ILE206A, ILE206B, ILE232A, ILE232B, ILE359A, ILE359B, ILE361A, ILE361B, ILE450A, ILE450B, ILE451A, ILE451B, ILE452A, ILE452B, ILE469A, ILE469B, ILE482A, ILE482B, ILE536A, ILE536B, ILE542A, ILE542B, LEU201A, LEU201B, LEU207A, LEU207B, LEU233A, LEU233B, LEU269A, LEU269B, LEU355A, LEU355B, LEU370A, LEU370B, LEU430A, LEU430B, LEU431A, LEU431B, LEU449A, LEU449B, LEU471A, LEU471B, LEU545A, LEU545B, LYS268A, LYS268B, LYS271A, LYS271B, LYS390A, LYS390B, LYS425A, LYS425B, LYS468A, LYS468B, LYS576A, LYS576B, MET466A, MET466B, MET467A, MET467B, PRO197A, PRO197B, PRO457A, PRO457B, SER198A, SER198B, SER236A, SER236B, SER354A, SER354B, SER362A, SER362B, SER426A, SER426B, SER538A, SER538B, THR353A, THR353B, THR366A, THR366B, THR427A, THR427B, THR453A, THR453B, THR458A, THR458B, THR461A, THR461B, THR463A, THR463B, THR464A, THR464B, THR537A, THR537B, VAL200A, VAL200B, VAL216B, VAL235A, VAL235B, VAL356A, VAL356B, VAL363A, VAL363B, VAL372A, VAL372B, VAL456A, VAL456B, VAL553A, VAL553B
• A-D: ALA276A, ALA276D, ALA289A, ALA289D, ALA292A, ALA292D, ALA294A, ALA294D, ALA298A, ALA298D, ALA300A, ALA300D, ALA331A, ALA331D, ALA334A, ALA334D, ALA336A, ALA336D, ALA337A, ALA337D, ARG243A, ARG243D, ARG264A, ARG264D, ARG288A, ARG288D, ARG291A, ARG291D, ARG328D, ARG347A, ARG347D, ASN148A, ASN148D, ASN299A, ASN299D, ASN329A, ASN329D, ASP261A, ASP261D, ASP281A, ASP281D, ASP296A, ASP296D, ASP303A, ASP303D, ASP339A, ASP339D, ASP346A, ASP346D, GLN259A, GLN259D, GLN278A, GLN278D, GLN338A, GLN338D, GLU129A, GLU129D, GLU253A, GLU253D, GLU293A, GLU293D, GLU335A, GLU335D, GLY126A, GLY126D, GLY244A, GLY244D, GLY247A, GLY247D, ILE250A, ILE250D, ILE301A, ILE301D, ILE330A, ILE330D, LEU122A, LEU122D, LEU127A, LEU280A, LEU280D, LEU343A, LEU343D, LEU350A, LEU350D, LYS254A, LYS254D, LYS260A, LYS260D, LYS325A, LYS325D, LYS341A, LYS341D, LYS342A, LYS342D, LYS349A, LYS349D, MET246A, MET246D, MET257A, MET257D, MET279A, MET279D, MET327A, MET327D, PRO251A, PRO251D, PRO252A, PRO252D, PRO256A, PRO256D, PRO287A, PRO287D, SER295A, SER295D, SER333A, SER333D, SER345A, SER345D, THR275A, THR275D, THR277A, THR277D, THR290A, THR290D, THR326A, THR326D, TYR302A, TYR302D, VAL241D, VAL248A, VAL255A, VAL255D, VAL258A, VAL258D, VAL297A, VAL297D, VAL332A, VAL332D
• B-C: ALA276B, ALA276C, ALA289B, ALA289C, ALA292B, ALA292C, ALA294B, ALA294C, ALA298B, ALA298C, ALA300B, ALA300C, ALA331B, ALA331C, ALA334B, ALA334C, ALA336B, ALA336C, ALA337B, ALA337C, ARG243B, ARG243C, ARG264B, ARG264C, ARG288B, ARG288C, ARG291B, ARG291C, ARG328B, ARG347B, ARG347C, ASN148B, ASN148C, ASN299B, ASN299C, ASN329B, ASN329C, ASP261B, ASP261C, ASP281B, ASP281C, ASP296B, ASP296C, ASP303B, ASP303C, ASP339B, ASP339C, ASP346B, ASP346C, GLN259B, GLN259C, GLN278B, GLN278C, GLN338B, GLN338C, GLU129B, GLU129C, GLU253B, GLU253C, GLU293B, GLU293C, GLU335B, GLU335C, GLY126B, GLY126C, GLY244B, GLY244C, GLY247B, GLY247C, ILE250B, ILE250C, ILE301B, ILE301C, ILE330B, ILE330C, LEU127C, LEU280B, LEU280C, LEU343B, LEU343C, LEU350B, LEU350C, LYS254B, LYS254C, LYS260B, LYS260C, LYS325B, LYS325C, LYS341B, LYS341C, LYS342B, LYS342C, LYS349B, LYS349C, MET246B, MET246C, MET257B, MET257C, MET279B, MET279C, MET327B, MET327C, PRO251B, PRO251C, PRO252B, PRO252C, PRO256B, PRO256C, PRO287B, PRO287C, SER295B, SER295C, SER333B, SER333C, SER345B, SER345C, THR275B, THR275C, THR277B, THR277C, THR290B, THR290C, THR326B, THR326C, TYR302B, TYR302C, VAL248C, VAL255B, VAL255C, VAL258B, VAL258C, VAL297B, VAL297C, VAL332B, VAL332C
• C-D: ALA358C, ALA358D, ALA367C, ALA367D, ALA429C, ALA429D, ALA454C, ALA454D, ALA541C, ALA541D, ALA572C, ALA572D, ALA573C, ALA573D, ALA582C, ALA582D, ARG204C, ARG204D, ARG484C, ARG484D, ASN357C, ASN357D, ASN369C, ASN369D, ASN432C, ASN432D, ASN465C, ASN465D, ASN478C, ASN478D, ASN534C, ASN534D, ASN583C, ASN583D, ASP237C, ASP428C, ASP428D, ASP474C, ASP474D, ASP571C, ASP571D, GLN265D, GLN480C, GLN480D, GLN574C, GLN574D, GLU202C, GLU202D, GLU205C, GLU205D, GLU208C, GLU208D, GLU209C, GLU209D, GLU230C, GLU230D, GLU231C, GLU231D, GLU234C, GLU234D, GLU352C, GLU352D, GLU460C, GLU460D, GLU475C, GLU475D, GLU546C, GLU546D, GLY270C, GLY270D, GLY360C, GLY360D, GLY455C, GLY455D, GLY459C, GLY459D, GLY462C, GLY462D, GLY473C, GLY473D, GLY481C, GLY481D, GLY483C, GLY483D, GLY485C, GLY485D, GLY535C, GLY535D, GLY548C, GLY548D, HIS365C, HIS365D, HIS470C, HIS470D, ILE203C, ILE203D, ILE206C, ILE206D, ILE232C, ILE232D, ILE359C, ILE359D, ILE361C, ILE361D, ILE450C, ILE450D, ILE451C, ILE451D, ILE452C, ILE452D, ILE469C, ILE469D, ILE482C, ILE482D, ILE536C, ILE536D, ILE542C, ILE542D, LEU201C, LEU201D, LEU207C, LEU207D, LEU233C, LEU233D, LEU269C, LEU269D, LEU355C, LEU355D, LEU370C, LEU370D, LEU430C, LEU430D, LEU431C, LEU431D, LEU449C, LEU449D, LEU471C, LEU471D, LEU545C, LEU545D, LYS268C, LYS268D, LYS271C, LYS271D, LYS390C, LYS390D, LYS425C, LYS425D, LYS468C, LYS468D, LYS576C, LYS576D, MET466C, MET466D, MET467C, MET467D, PRO197C, PRO197D, PRO457C, PRO457D, SER198C, SER198D, SER236C, SER236D, SER354C, SER354D, SER362C, SER362D, SER383C, SER426C, SER426D, SER538C, SER538D, THR353C, THR353D, THR366C, THR366D, THR427C, THR427D, THR453C, THR453D, THR458C, THR458D, THR461C, THR461D, THR463C, THR463D, THR464C, THR464D, THR537C, THR537D, VAL200C, VAL200D, VAL216C, VAL216D, VAL235C, VAL235D, VAL356C, VAL356D, VAL363C, VAL363D, VAL372C, VAL372D, VAL456C, VAL456D, VAL553C, VAL553D