3N58

crystal structure of s-adenosyl-l-homocysteine hydrolase from brucella melitensis in ternary complex with nad and adenosine, orthorhombic form

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 236
  • Norm. En. per Res.: -3.796
• Hub Node: A(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
A-B	-111.5551	-26.0217	-758.276	-895.8528	236	21	30	30131	5	74	63
A-C	-103.7614	-77.5757	-383.815	-565.1521	176	20	2	17053	10	76	80
A-D	0.0	-23.9428	-74.7477	-98.6905	48	1	0	2893	2	10	7
B-C	0.0	-22.3014	-71.4069	-93.7083	48	0	0	2868	2	10	7
B-D	-86.9258	-57.9842	-328.062	-472.972	167	18	2	14885	11	68	73
C-D	-101.3514	-30.6755	-781.17	-913.1969	245	16	31	30928	4	76	66

Interface residues

• A-B: ALA285A, ALA285B, ALA288A, ALA288B, ALA289A, ALA289B, ALA394A, ALA394B, ALA429A, ALA429B, ALA438A, ALA438B, ALA448A, ALA448B, ALA449A, ALA449B, ARG199A, ARG430A, ARG430B, ARG465A, ARG465B, ASN198A, ASN215A, ASN215B, ASN217A, ASN217B, ASN227A, ASN227B, ASN314A, ASN314B, ASN340A, ASN340B, ASP218A, ASP218B, ASP226A, ASP259A, ASP259B, ASP281A, ASP281B, ASP291A, ASP291B, ASP299A, ASP299B, ASP300A, ASP300B, ASP316A, ASP316B, ASP339B, ASP425A, ASP425B, ASP434A, ASP434B, CYS255A, CYS255B, CYS284A, CYS284B, GLN202A, GLN266A, GLN266B, GLN287A, GLN287B, GLN343A, GLN343B, GLN447A, GLN447B, GLN456A, GLN456B, GLU233A, GLU233B, GLU279A, GLU279B, GLU294A, GLU294B, GLU341A, GLU341B, GLU426A, GLU426B, GLU445A, GLU446A, GLU446B, GLU462A, GLU462B, GLY230A, GLY256A, GLY256B, GLY258A, GLY258B, GLY261A, GLY261B, GLY292A, GLY292B, GLY313A, GLY313B, GLY437A, GLY437B, GLY452A, GLY452B, GLY457A, GLY457B, HIS322A, HIS322B, HIS337A, HIS337B, HIS423A, HIS423B, HIS432A, HIS432B, HIS463A, HIS463B, ILE283A, ILE283B, ILE318A, ILE318B, ILE451A, ILE451B, LEU286A, LEU286B, LEU298A, LEU298B, LEU420A, LEU420B, LEU424A, LEU424B, LEU431A, LEU431B, LEU433A, LEU433B, LEU436A, LEU436B, LEU440A, LEU440B, LEU443A, LEU443B, LYS206A, LYS222A, LYS222B, LYS224A, LYS224B, LYS228A, LYS228B, LYS232A, LYS232B, LYS262A, LYS262B, LYS315A, LYS315B, LYS422A, LYS422B, LYS427A, LYS427B, LYS435A, LYS435B, LYS439A, LYS439B, LYS460A, LYS460B, MET290A, MET290B, PHE225A, PHE225B, PHE293A, PHE293B, PHE338A, PHE338B, PHE390A, PHE390B, PHE459A, PHE459B, PRO282A, PRO282B, PRO421A, PRO421B, PRO455A, PRO455B, PRO458A, PRO458B, SER219A, SER219B, SER223A, SER223B, SER444A, SER444B, SER461A, SER461B, THR194A, THR195A, THR221A, THR221B, THR278A, THR278B, THR297A, THR297B, THR310A, THR312A, THR312B, THR319A, THR319B, THR441A, THR441B, THR454A, THR454B, TYR201A, TYR229A, TYR229B, TYR257A, TYR257B, TYR450A, TYR450B, TYR464A, TYR464B, TYR466A, TYR466B, VAL220A, VAL220B, VAL260A, VAL260B, VAL277A, VAL277B, VAL280A, VAL280B, VAL295A, VAL295B, VAL296A, VAL296B, VAL317A, VAL317B, VAL391A, VAL391B, VAL419A, VAL419B, VAL428A, VAL428B, VAL442A, VAL442B, VAL453A, VAL453B
• A-C: ALA248A, ALA248C, ALA25A, ALA25C, ALA269A, ALA269C, ALA271A, ALA271C, ALA273A, ALA273C, ALA384A, ALA384C, ALA394A, ALA394C, ALA438A, ALA438C, ARG19A, ARG19C, ARG240A, ARG240C, ARG241A, ARG241C, ARG274A, ARG274C, ARG369A, ARG369C, ASN354A, ASN354C, ASN383A, ASN383C, ASP16A, ASP16C, ASP226A, ASP226C, ASP237A, ASP237C, ASP23A, ASP23C, ASP244A, ASP244C, ASP306A, ASP306C, ASP328A, ASP328C, ASP360A, ASP360C, ASP434A, ASP434C, CYS231A, CYS231C, CYS330A, CYS330C, GLN266A, GLN266C, GLN59A, GLN59C, GLN85A, GLN85C, GLU21A, GLU21C, GLU233A, GLU233C, GLU26A, GLU26C, GLU28A, GLU28C, GLY18A, GLY18C, GLY230A, GLY230C, GLY238A, GLY238C, GLY242A, GLY242C, GLY249A, GLY249C, GLY270A, GLY270C, GLY272A, GLY272C, GLY386A, GLY386C, GLY437A, GLY437C, HIS387A, HIS387C, HIS87A, HIS87C, ILE239A, ILE239C, ILE24A, ILE24C, ILE331A, ILE331C, ILE371A, ILE371C, ILE58A, ILE58C, LEU22A, LEU22C, LEU235A, LEU235C, LEU268A, LEU268C, LEU361A, LEU361C, LEU370A, LEU370C, LEU436A, LEU436C, LYS20A, LYS20C, LYS228A, LYS228C, LYS232A, LYS232C, LYS250A, LYS250C, LYS327A, LYS327C, LYS356A, LYS356C, LYS435A, LYS435C, MET246A, MET246C, MET247A, MET247C, MET329A, MET329C, MET392A, MET392C, PHE225A, PHE225C, PHE390A, PHE390C, PRO30A, PRO30C, PRO357A, PRO357C, PRO388A, PRO388C, SER234A, SER234C, SER267A, SER267C, SER389A, SER389C, SER393A, SER393C, THR243A, THR243C, THR27A, THR27C, THR304A, THR304C, THR353A, THR353C, THR385A, THR385C, TRP17A, TRP17C, TYR229A, TYR229C, VAL236A, VAL236C, VAL245A, VAL245C, VAL251A, VAL251C, VAL355A, VAL355C, VAL359A, VAL359C, VAL391A, VAL391C
• A-D: ALA248A, ALA248D, ALA269A, ALA269D, ALA271A, ALA271D, ALA273A, ALA273D, ALA288A, ALA288D, ALA289A, ALA289D, ARG274A, ARG274D, ASP291A, ASP291D, GLN287A, GLN287D, GLU294A, GLU294D, GLY249A, GLY249D, GLY272A, GLY272D, GLY292A, GLY292D, LEU286A, LEU286D, LYS250A, LYS250D, LYS276A, LYS276D, MET246A, MET246D, MET247A, MET247D, MET290A, MET290D, PHE293A, PHE293D, VAL251A, VAL251D, VAL275A, VAL275D, VAL295A, VAL295D, VAL296A, VAL296D
• B-C: ALA248B, ALA248C, ALA269B, ALA269C, ALA271B, ALA271C, ALA273B, ALA273C, ALA288B, ALA288C, ALA289B, ALA289C, ARG274B, ARG274C, ASP291B, ASP291C, GLN287B, GLN287C, GLU294B, GLU294C, GLY249B, GLY249C, GLY272B, GLY272C, GLY292B, GLY292C, LEU286B, LEU286C, LYS250B, LYS250C, LYS276B, LYS276C, MET246B, MET246C, MET247B, MET247C, MET290B, MET290C, PHE293B, PHE293C, VAL251B, VAL251C, VAL275B, VAL275C, VAL295B, VAL295C, VAL296B, VAL296C
• B-D: ALA248B, ALA248D, ALA25B, ALA25D, ALA269B, ALA269D, ALA271B, ALA271D, ALA273B, ALA273D, ALA305D, ALA384B, ALA384D, ALA394B, ALA438B, ALA438D, ARG19D, ARG240B, ARG240D, ARG241B, ARG241D, ARG274B, ARG274D, ARG369B, ARG369D, ASN354B, ASN354D, ASN383B, ASN383D, ASP16D, ASP226B, ASP226D, ASP237B, ASP237D, ASP23B, ASP23D, ASP244B, ASP244D, ASP306B, ASP306D, ASP328B, ASP328D, ASP360B, ASP434B, ASP434D, CYS231B, CYS231D, CYS330B, CYS330D, GLN266B, GLN266D, GLN59B, GLN59D, GLN85D, GLU21B, GLU21D, GLU233B, GLU233D, GLU26B, GLU26D, GLU28B, GLU28D, GLY18D, GLY230B, GLY230D, GLY238B, GLY238D, GLY242B, GLY242D, GLY249B, GLY249D, GLY270B, GLY270D, GLY272B, GLY272D, GLY386B, GLY386D, GLY437B, GLY437D, HIS387B, HIS387D, HIS87D, ILE239B, ILE239D, ILE24B, ILE24D, ILE331B, ILE331D, ILE371B, ILE371D, ILE58D, LEU22B, LEU22D, LEU235B, LEU235D, LEU268B, LEU268D, LEU361B, LEU361D, LEU370B, LEU372B, LEU436B, LEU436D, LYS20B, LYS20D, LYS224B, LYS228B, LYS232B, LYS232D, LYS250B, LYS250D, LYS327B, LYS327D, LYS356B, LYS356D, LYS435B, LYS435D, MET246B, MET246D, MET247B, MET247D, MET329B, MET329D, MET392B, MET392D, PHE225B, PHE225D, PHE390B, PHE390D, PRO30B, PRO357B, PRO388B, PRO388D, SER234B, SER234D, SER267B, SER267D, SER389B, SER389D, SER393D, THR243B, THR243D, THR27B, THR27D, THR304B, THR304D, THR353B, THR353D, THR385B, THR385D, TRP17B, TRP17D, TRP352B, TYR229B, TYR229D, VAL236B, VAL236D, VAL245B, VAL245D, VAL251B, VAL251D, VAL355B, VAL355D, VAL359B, VAL359D, VAL391B, VAL391D
• C-D: ALA285C, ALA285D, ALA288C, ALA288D, ALA289C, ALA289D, ALA394C, ALA394D, ALA429C, ALA429D, ALA438C, ALA438D, ALA448C, ALA448D, ALA449C, ALA449D, ARG199C, ARG199D, ARG430C, ARG430D, ARG465C, ARG465D, ASN198C, ASN198D, ASN215C, ASN215D, ASN217C, ASN217D, ASN227C, ASN227D, ASN314C, ASN314D, ASN340C, ASN340D, ASP218C, ASP218D, ASP226C, ASP226D, ASP259C, ASP259D, ASP281C, ASP281D, ASP291C, ASP291D, ASP299C, ASP299D, ASP300C, ASP300D, ASP316C, ASP316D, ASP425C, ASP425D, ASP434C, ASP434D, CYS255C, CYS255D, CYS284C, CYS284D, GLN202C, GLN202D, GLN266C, GLN266D, GLN287C, GLN287D, GLN343C, GLN343D, GLN447C, GLN447D, GLN456C, GLN456D, GLU233C, GLU233D, GLU279C, GLU279D, GLU294C, GLU294D, GLU341C, GLU341D, GLU426C, GLU426D, GLU445D, GLU446C, GLU446D, GLU462C, GLU462D, GLY230C, GLY230D, GLY256C, GLY256D, GLY258C, GLY258D, GLY261C, GLY261D, GLY292C, GLY292D, GLY313C, GLY313D, GLY437C, GLY437D, GLY452C, GLY452D, GLY457C, GLY457D, HIS322C, HIS322D, HIS337C, HIS423C, HIS423D, HIS432C, HIS432D, HIS463C, HIS463D, ILE283C, ILE283D, ILE318C, ILE318D, ILE451C, ILE451D, LEU286C, LEU286D, LEU298C, LEU298D, LEU420C, LEU420D, LEU424C, LEU424D, LEU431C, LEU431D, LEU433C, LEU433D, LEU436C, LEU436D, LEU440C, LEU440D, LEU443C, LEU443D, LYS205C, LYS205D, LYS222C, LYS222D, LYS224C, LYS224D, LYS228C, LYS228D, LYS232C, LYS232D, LYS262C, LYS262D, LYS315C, LYS315D, LYS422C, LYS422D, LYS427C, LYS427D, LYS435C, LYS435D, LYS439C, LYS439D, LYS460C, LYS460D, MET290C, MET290D, PHE225C, PHE225D, PHE293C, PHE293D, PHE338C, PHE338D, PHE390C, PHE390D, PHE459C, PHE459D, PRO282C, PRO282D, PRO388D, PRO421C, PRO421D, PRO455C, PRO455D, PRO458C, PRO458D, SER219C, SER219D, SER223C, SER223D, SER444C, SER444D, SER461C, SER461D, THR194C, THR194D, THR195C, THR195D, THR221C, THR221D, THR278C, THR278D, THR297C, THR297D, THR312C, THR312D, THR319C, THR319D, THR441C, THR441D, THR454C, THR454D, TYR201C, TYR201D, TYR229C, TYR229D, TYR257C, TYR257D, TYR450C, TYR450D, TYR464C, TYR464D, TYR466C, TYR466D, VAL197C, VAL197D, VAL220C, VAL220D, VAL260C, VAL260D, VAL277C, VAL277D, VAL280C, VAL280D, VAL295C, VAL295D, VAL296C, VAL296D, VAL317C, VAL317D, VAL391C, VAL391D, VAL419C, VAL419D, VAL428C, VAL428D, VAL442C, VAL442D, VAL453C, VAL453D