3DHY

crystal structures of mycobacterium tuberculosis s-adenosyl-l- homocysteine hydrolase in ternary complex with substrate and inhibitors

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 246
  • Norm. En. per Res.: -4.3037
• 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	-112.146	-19.4168	-889.216	-1020.7788	245	28	25	34476	6	101	87
A-C	-70.2671	42.0292	-386.049	-414.287	188	16	5	17501	5	69	76
A-D	0.0	-47.6255	-114.435	-162.0605	53	7	0	4335	3	18	15
B-C	0.0	-40.3889	-116.717	-157.1059	54	4	0	4383	2	19	15
B-D	-63.9476	34.4389	-389.2	-418.7086	184	13	6	17675	6	72	81
C-D	-127.7289	-39.4883	-891.491	-1058.7082	246	45	22	34701	11	103	87

Interface residues

• A-B: ALA311A, ALA311B, ALA314A, ALA314B, ALA458A, ALA458B, ALA464A, ALA464B, ALA477A, ALA477B, ARG225A, ARG225B, ARG258A, ARG258B, ARG448A, ARG448B, ARG459A, ARG459B, ARG494A, ARG494B, ASN241A, ASN241B, ASN243A, ASN243B, ASN253A, ASN253B, ASN310A, ASN310B, ASN340A, ASN340B, ASN366A, ASN366B, ASN423A, ASN423B, ASP244A, ASP244B, ASP285A, ASP285B, ASP307A, ASP307B, ASP320A, ASP320B, ASP342A, ASP342B, ASP365A, ASP365B, ASP454A, ASP454B, ASP483A, ASP483B, ASP491A, ASP491B, CYS281A, CYS281B, GLN228A, GLN228B, GLN313A, GLN313B, GLN476A, GLN476B, GLU292A, GLU292B, GLU305A, GLU305B, GLU317A, GLU317B, GLU325A, GLU325B, GLU326A, GLU326B, GLU367A, GLU367B, GLU455A, GLU455B, GLU463A, GLU463B, GLU475A, GLU475B, GLU478A, GLU478B, GLU485A, GLU485B, GLY282A, GLY282B, GLY284A, GLY284B, GLY287A, GLY287B, GLY318A, GLY318B, GLY339A, GLY339B, GLY466A, GLY466B, GLY467A, GLY467B, GLY481A, GLY481B, GLY486A, GLY486B, HIS348A, HIS348B, HIS363A, HIS363B, HIS452A, HIS452B, HIS461A, HIS461B, HIS468A, HIS468B, HIS492A, HIS492B, ILE306A, ILE306B, ILE309A, ILE309B, ILE343A, ILE343B, ILE344A, ILE344B, ILE460A, ILE460B, LEU224A, LEU224B, LEU312A, LEU312B, LEU449A, LEU449B, LEU453A, LEU453B, LEU465A, LEU465B, LEU469A, LEU469B, LEU472A, LEU472B, LEU480A, LEU480B, LYS248A, LYS248B, LYS250A, LYS250B, LYS254A, LYS254B, LYS288A, LYS288B, LYS295A, LYS295B, LYS341A, LYS341B, LYS451A, LYS451B, LYS456A, LYS456B, LYS471A, LYS471B, LYS474A, LYS474B, LYS489A, LYS489B, MET315A, MET315B, MET316A, MET316B, MET345A, MET345B, PHE251A, PHE251B, PHE319A, PHE319B, PHE364A, PHE364B, PHE419A, PHE419B, PRO184A, PRO308A, PRO308B, PRO417A, PRO450A, PRO450B, PRO487A, PRO487B, PRO490A, PRO490B, SER245A, SER245B, SER249A, SER249B, SER422A, THR220A, THR220B, THR221A, THR221B, THR247A, THR247B, THR304A, THR304B, THR323A, THR323B, THR338A, THR338B, THR470A, THR470B, THR473A, THR473B, TYR227A, TYR227B, TYR255A, TYR255B, TYR283A, TYR283B, TYR479A, TYR479B, TYR488A, TYR488B, TYR493A, TYR493B, TYR495A, TYR495B, VAL223A, VAL223B, VAL246A, VAL246B, VAL286A, VAL286B, VAL303A, VAL303B, VAL321A, VAL321B, VAL322A, VAL322B, VAL324A, VAL324B, VAL420A, VAL420B, VAL446A, VAL446B, VAL457A, VAL457B, VAL462A, VAL462B, VAL482A, VAL482B, VAL484A, VAL484B
• A-C: ALA271A, ALA271C, ALA293A, ALA293C, ALA299A, ALA299C, ALA356A, ALA356C, ALA39A, ALA39C, ALA413A, ALA413C, ALA464A, ALA464C, ARG258A, ARG258C, ARG267A, ARG267C, ARG300A, ARG300C, ARG33A, ARG33C, ARG37A, ARG37C, ARG380A, ARG380C, ARG397A, ARG397C, ASN266A, ASN266C, ASN382A, ASN382C, ASN412A, ASN412C, ASN423A, ASN423C, ASP252C, ASP263A, ASP263C, ASP270A, ASP270C, ASP30A, ASP30C, ASP330A, ASP330C, ASP332A, ASP332C, ASP354A, ASP354C, ASP388A, ASP388C, GLN297A, GLN297C, GLN73A, GLN73C, GLN99A, GLN99C, GLU292A, GLU292C, GLU35A, GLU35C, GLU40A, GLU40C, GLU42A, GLU42C, GLU463C, GLY256A, GLY256C, GLY264A, GLY264C, GLY268A, GLY268C, GLY274A, GLY274C, GLY275A, GLY275C, GLY289A, GLY289C, GLY296A, GLY296C, GLY298A, GLY298C, GLY32A, GLY32C, GLY396A, GLY396C, GLY415A, GLY415C, GLY466A, GLY466C, GLY467A, GLY467C, HIS101A, HIS101C, HIS259A, HIS259C, HIS355A, HIS355C, HIS416A, HIS416C, HIS41A, HIS41C, HIS461A, HIS461C, HIS468A, HIS468C, ILE262A, ILE262C, ILE265A, ILE265C, ILE273A, ILE273C, ILE333A, ILE333C, ILE357A, ILE357C, ILE38A, ILE38C, ILE400A, ILE400C, LEU261A, LEU261C, LEU272A, LEU272C, LEU36A, LEU36C, LEU389A, LEU389C, LEU465A, LEU465C, LYS276A, LYS276C, LYS277A, LYS277C, LYS295A, LYS295C, LYS34A, LYS34C, LYS353A, LYS353C, LYS384A, LYS384C, MET294A, MET294C, MET421A, MET421C, PHE251A, PHE251C, PHE31A, PHE31C, PHE419A, PHE419C, PRO385A, PRO385C, PRO417A, PRO417C, PRO44A, PRO44C, SER260A, SER260C, SER398A, SER398C, SER418A, SER418C, SER422A, SER422C, THR257A, THR257C, THR269A, THR269C, THR414A, THR414C, THR71A, THR71C, TYR255A, TYR255C, VAL381A, VAL381C, VAL383A, VAL383C, VAL387A, VAL387C, VAL420A, VAL420C, VAL462A, VAL462C, VAL72A, VAL72C
• A-D: ALA299A, ALA299D, ALA314A, ALA314D, ARG300A, ARG300D, ASP320A, ASP320D, GLN297A, GLN297D, GLN313A, GLN313D, GLU317A, GLU317D, GLY274A, GLY274D, GLY275A, GLY275D, GLY296A, GLY296D, GLY298A, GLY298D, GLY318A, GLY318D, ILE273A, ILE273D, LEU272A, LEU272D, LEU312A, LEU312D, LYS276A, LYS276D, LYS277A, LYS277D, LYS295A, LYS295D, MET294A, MET294D, MET315A, MET315D, MET316A, MET316D, PHE319A, PHE319D, SER302A, SER302D, VAL301A, VAL301D, VAL303A, VAL321A, VAL321D, VAL322A, VAL322D
• B-C: ALA299B, ALA299C, ALA314B, ALA314C, ARG300B, ARG300C, ASP320B, ASP320C, GLN297B, GLN297C, GLN313B, GLN313C, GLU317B, GLU317C, GLY274B, GLY274C, GLY275B, GLY275C, GLY296B, GLY296C, GLY298B, GLY298C, GLY318B, GLY318C, ILE273B, ILE273C, LEU272B, LEU272C, LEU312B, LEU312C, LYS276B, LYS276C, LYS277B, LYS277C, LYS295B, LYS295C, MET294B, MET294C, MET315B, MET315C, MET316B, MET316C, PHE319B, PHE319C, SER302B, SER302C, VAL301B, VAL301C, VAL303B, VAL303C, VAL321B, VAL321C, VAL322B, VAL322C
• B-D: ALA271B, ALA271D, ALA293B, ALA293D, ALA299B, ALA299D, ALA356D, ALA39B, ALA39D, ALA413B, ALA413D, ALA464B, ALA464D, ARG258B, ARG258D, ARG267B, ARG267D, ARG300B, ARG300D, ARG33B, ARG33D, ARG37B, ARG37D, ARG397B, ARG397D, ASN266B, ASN266D, ASN382B, ASN382D, ASN412B, ASN412D, ASN423B, ASP252B, ASP263B, ASP263D, ASP270B, ASP270D, ASP30B, ASP30D, ASP330B, ASP330D, ASP332B, ASP332D, ASP354B, ASP354D, ASP388B, ASP388D, GLN297B, GLN297D, GLN73B, GLN73D, GLN99B, GLN99D, GLU292B, GLU292D, GLU35B, GLU35D, GLU40B, GLU40D, GLU42B, GLU42D, GLY256B, GLY256D, GLY264B, GLY264D, GLY268B, GLY268D, GLY274B, GLY274D, GLY275B, GLY275D, GLY289B, GLY289D, GLY296B, GLY296D, GLY298B, GLY298D, GLY32B, GLY32D, GLY396B, GLY396D, GLY415B, GLY415D, GLY466B, GLY466D, GLY467B, GLY467D, HIS101B, HIS101D, HIS259B, HIS259D, HIS355B, HIS355D, HIS416B, HIS416D, HIS41B, HIS41D, HIS461B, HIS461D, HIS468B, ILE262B, ILE262D, ILE265B, ILE265D, ILE273B, ILE273D, ILE333B, ILE333D, ILE357B, ILE357D, ILE38B, ILE38D, ILE399D, ILE400B, ILE400D, LEU261B, LEU261D, LEU272B, LEU272D, LEU36B, LEU36D, LEU389B, LEU389D, LEU465B, LEU465D, LYS276B, LYS276D, LYS277B, LYS277D, LYS295B, LYS295D, LYS34B, LYS34D, LYS353B, LYS353D, LYS384B, LYS384D, MET294B, MET294D, MET421B, MET421D, PHE251B, PHE251D, PHE31B, PHE31D, PHE419B, PHE419D, PRO385B, PRO385D, PRO417B, PRO417D, PRO44B, PRO44D, SER260B, SER260D, SER398B, SER398D, SER418B, SER418D, SER422B, SER422D, THR257B, THR257D, THR269B, THR269D, THR391B, THR414B, THR414D, THR71B, THR71D, TYR255B, TYR255D, VAL381B, VAL381D, VAL383B, VAL383D, VAL387B, VAL387D, VAL420B, VAL420D, VAL462B, VAL462D, VAL72B, VAL72D
• C-D: ALA311C, ALA311D, ALA314C, ALA314D, ALA458C, ALA458D, ALA464C, ALA464D, ALA477C, ALA477D, ARG225C, ARG225D, ARG258C, ARG258D, ARG448C, ARG448D, ARG459C, ARG459D, ARG494C, ARG494D, ASN241C, ASN241D, ASN243C, ASN243D, ASN253C, ASN310C, ASN310D, ASN340C, ASN340D, ASN366C, ASN366D, ASN423C, ASN423D, ASP244C, ASP244D, ASP252D, ASP285C, ASP285D, ASP307C, ASP307D, ASP320C, ASP320D, ASP342C, ASP342D, ASP365C, ASP365D, ASP454C, ASP454D, ASP483C, ASP483D, ASP491C, ASP491D, CYS281C, CYS281D, GLN228C, GLN228D, GLN313C, GLN313D, GLN476C, GLN476D, GLU292C, GLU292D, GLU305C, GLU305D, GLU317C, GLU317D, GLU325C, GLU325D, GLU326C, GLU326D, GLU367C, GLU367D, GLU455C, GLU455D, GLU463C, GLU463D, GLU475C, GLU475D, GLU478C, GLU478D, GLU485C, GLU485D, GLY282C, GLY282D, GLY284C, GLY284D, GLY287D, GLY318C, GLY318D, GLY339C, GLY339D, GLY466C, GLY466D, GLY467C, GLY467D, GLY481C, GLY481D, GLY486C, GLY486D, HIS348C, HIS348D, HIS363C, HIS363D, HIS452C, HIS452D, HIS461C, HIS461D, HIS468C, HIS468D, HIS492C, HIS492D, ILE306C, ILE306D, ILE309C, ILE309D, ILE343C, ILE343D, ILE344C, ILE344D, ILE460C, ILE460D, LEU224C, LEU224D, LEU312C, LEU312D, LEU449C, LEU449D, LEU453C, LEU453D, LEU465C, LEU465D, LEU469C, LEU469D, LEU472C, LEU472D, LEU480C, LEU480D, LYS248C, LYS248D, LYS250C, LYS250D, LYS254C, LYS254D, LYS288C, LYS288D, LYS295C, LYS295D, LYS341C, LYS341D, LYS451C, LYS451D, LYS456C, LYS456D, LYS471C, LYS471D, LYS474C, LYS474D, LYS489C, LYS489D, MET315C, MET315D, MET316C, MET316D, MET345C, MET345D, PHE251C, PHE251D, PHE319C, PHE319D, PHE364C, PHE364D, PHE419C, PHE419D, PRO184C, PRO184D, PRO308C, PRO308D, PRO417D, PRO450C, PRO450D, PRO487C, PRO487D, PRO490C, PRO490D, SER245C, SER245D, SER249C, SER249D, SER422D, THR220C, THR220D, THR221C, THR221D, THR247C, THR247D, THR304C, THR304D, THR323C, THR323D, THR338C, THR338D, THR470C, THR470D, THR473C, THR473D, TYR227C, TYR227D, TYR255C, TYR255D, TYR283C, TYR283D, TYR479C, TYR479D, TYR488C, TYR488D, TYR493C, TYR493D, TYR495C, TYR495D, VAL223C, VAL223D, VAL242D, VAL246C, VAL246D, VAL286C, VAL286D, VAL303C, VAL303D, VAL321C, VAL321D, VAL322C, VAL322D, VAL324C, VAL324D, VAL420C, VAL420D, VAL446C, VAL446D, VAL457C, VAL457D, VAL462C, VAL462D, VAL482C, VAL482D, VAL484C, VAL484D