3CM2

crystal structure of xiap bir3 domain in complex with a smac-mimetic compound, smac010

• Total interactions analyzed: 45
• Total true interactions: 16
• Strongest Interaction:
  • Chains: C-E
  • Int. Res.: 79
  • Norm. En. per Res.: -3.8547
• Hub Node: C(4)

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
D-A	0.0	0.0	-0.1086	-0.1086	3	0	0	38	0	0	0
D-B	-35.3883	-33.4455	-184.646	-253.4798	77	14	1	7915	5	20	20
D-H	-5.0148	-15.9665	-30.3046	-51.2859	42	1	0	1852	2	16	16
A-B	0.0	-27.8129	-35.592	-63.4049	49	0	0	2155	2	18	18
A-G	-9.9855	-6.4811	-27.4399	-43.9066	37	3	0	1670	2	16	15
A-H	-29.5471	-23.8706	-204.68	-258.0977	80	19	1	8094	3	19	22
B-H	0.0	0.3846	530.07	530.4546	44	12	4	5112	0	8	9
C-E	-58.5813	-29.7173	-216.226	-304.5246	79	17	1	8301	4	19	22
C-F	-11.7165	-6.7354	-23.6823	-42.1342	40	2	0	1466	2	16	15
C-G	-7.4592	-35.1559	-41.1624	-83.7775	51	4	0	2410	3	19	17
C-I	0.0	1.9121	531.329	533.2411	43	7	4	4493	0	8	8
E-G	0.0	0.9932	521.322	522.3152	44	9	4	4542	0	8	9
E-I	0.0	-15.1563	-30.5796	-45.736	41	1	0	1713	2	15	14
F-I	-53.9832	-1.6899	-205.276	-260.9491	80	19	1	8356	3	20	20
F-J	0.0	0.0	-0.0056	-0.0056	3	0	0	4	0	0	0
I-J	-4.9882	29.2841	-19.6858	4.6101	36	0	0	1212	2	12	10

Interface residues

• D-A: LEU256D, SER253A, THR254D
• D-B: ALA321B, ALA321D, ARG258B, ARG258D, ASN255B, ASN255D, ASN340B, ASN340D, ASN341B, ASN341D, CYS300B, CYS300D, CYS303B, CYS303D, CYS327B, CYS327D, CYS351D, GLN333B, GLN333D, GLN336B, GLN336D, GLU332B, GLU332D, GLU337B, GLU337D, GLU350B, GLU350D, GLY304B, GLY304D, GLY305B, GLY305D, GLY306B, GLY326B, GLY326D, GLY335B, GLY335D, HIS302B, HIS302D, HIS320B, HIS320D, HIS343B, HIS343D, ILE339B, ILE339D, ILE342B, ILE342D, LEU256B, LEU256D, LEU330B, LEU330D, LEU331B, LEU331D, LEU344B, LEU344D, LYS322B, LYS322D, LYS328B, LYS328D, LYS334B, LYS334D, PRO257B, PRO257D, PRO325B, PRO325D, SER253B, SER347B, SER347D, THR254B, THR254D, TRP323B, TRP323D, TYR324B, TYR324D, TYR329B, TYR329D, TYR338B, TYR338D
• D-H: ALA291D, ALA321H, ARG258D, ASN259D, ASN341H, ASP309D, ASP315H, CYS303D, GLN283H, GLU294D, GLU314H, GLU318H, GLU337H, GLU349H, GLY293D, GLY304D, GLY305D, GLY306D, HIS346H, ILE339H, ILE342H, LEU256D, LEU292D, LEU348H, LEU352H, LYS297D, LYS299D, LYS311H, LYS334H, PRO257D, PRO260D, PRO312H, SER261D, SER313H, THR308D, THR345H, TRP317H, TRP323D, TYR290D, TYR324D, TYR338H, VAL353H
• A-B: ALA291A, ALA321B, ARG258A, ARG286B, ASN259A, ASN280B, ASN341B, ASP309A, ASP315B, CYS303A, GLN283B, GLN333B, GLU294A, GLU314B, GLU318B, GLU337B, GLU349B, GLY293A, GLY304A, GLY305A, GLY306A, HIS346B, ILE339B, ILE342B, LEU256A, LEU292A, LEU348B, LEU352B, LYS297A, LYS299A, LYS311B, LYS322A, LYS334B, MET262A, PRO257A, PRO260A, PRO312B, PRO316B, SER253A, SER261A, SER313B, THR308A, THR345B, TRP317B, TRP323A, TYR290A, TYR324A, TYR338B, VAL353B
• A-G: ALA291G, ARG258G, ASN259G, ASN341A, ASP309G, ASP315A, CYS303G, GLN283A, GLN319A, GLU294G, GLU314A, GLU318A, GLU337A, GLU349A, GLY293G, GLY304G, GLY305G, GLY306G, HIS346A, ILE342A, LEU292G, LEU348A, LEU352A, LYS297G, LYS299G, LYS311A, LYS334A, PRO312A, SER313A, THR308G, THR345A, TRP317A, TRP323G, TYR290G, TYR324G, TYR338A, VAL353A
• A-H: ALA321A, ALA321H, ARG258A, ARG258H, ASN255A, ASN255H, ASN340A, ASN340H, ASN341A, ASN341H, CYS300A, CYS300H, CYS303A, CYS303H, CYS327A, CYS327H, GLN333A, GLN333H, GLN336A, GLN336H, GLU332A, GLU332H, GLU337A, GLU337H, GLU350A, GLU350H, GLY304A, GLY304H, GLY305A, GLY305H, GLY306A, GLY306H, GLY326A, GLY326H, GLY335A, GLY335H, HIS302A, HIS302H, HIS320A, HIS320H, HIS343A, HIS343H, HIS346A, ILE339A, ILE339H, ILE342A, ILE342H, LEU256A, LEU256H, LEU330A, LEU330H, LEU331A, LEU331H, LEU344A, LEU344H, LEU348H, LYS322A, LYS322H, LYS328A, LYS328H, LYS334A, LYS334H, PHE301A, PRO257A, PRO257H, PRO325A, PRO325H, SER253A, SER347A, SER347H, THR254A, THR254H, TRP323A, TRP323H, TYR324A, TYR324H, TYR329A, TYR329H, TYR338A, TYR338H
• B-H: ARG354B, ARG354H, ASN340B, ASN340H, ASN341B, ASN341H, CYS351B, CYS351H, GLN336B, GLN336H, GLU337B, GLU337H, GLU349B, GLU349H, GLU350B, GLU350H, GLY335B, GLY335H, HIS343B, HIS343H, HIS346B, HIS346H, ILE339B, ILE339H, ILE342B, ILE342H, LEU344B, LEU344H, LEU348B, LEU348H, LEU352B, LEU352H, LYS334B, LYS334H, SER347B, SER347H, THR345B, THR345H, THR355B, THR355H, TYR338B, TYR338H, VAL353B, VAL353H
• C-E: ALA321C, ALA321E, ARG258C, ARG258E, ARG354E, ASN255C, ASN255E, ASN340C, ASN340E, ASN341C, ASN341E, CYS300C, CYS300E, CYS303C, CYS303E, CYS327C, CYS327E, GLN333C, GLN333E, GLN336C, GLN336E, GLU332C, GLU332E, GLU337C, GLU337E, GLU350C, GLU350E, GLY304C, GLY304E, GLY305C, GLY305E, GLY306E, GLY326C, GLY326E, GLY335C, GLY335E, HIS302C, HIS302E, HIS320C, HIS320E, HIS343C, HIS343E, HIS346E, ILE339C, ILE339E, ILE342C, ILE342E, LEU256C, LEU256E, LEU330C, LEU330E, LEU331C, LEU331E, LEU344C, LEU344E, LYS322C, LYS322E, LYS328C, LYS328E, LYS334C, LYS334E, PHE301C, PRO257C, PRO257E, PRO325C, PRO325E, SER253C, SER347C, SER347E, THR254C, THR254E, TRP323C, TRP323E, TYR324C, TYR324E, TYR329C, TYR329E, TYR338C, TYR338E
• C-F: ALA291F, ARG258F, ARG354C, ASN259F, ASN341C, ASP315C, CYS303F, GLN283C, GLN319C, GLU294F, GLU314C, GLU318C, GLU337C, GLU349C, GLY293F, GLY304F, GLY305F, GLY306F, ILE339C, ILE342C, LEU292F, LEU348C, LEU352C, LYS297F, LYS299F, LYS311C, LYS311F, LYS322F, LYS334C, PRO312C, SER261F, SER313C, THR308F, THR345C, TRP317C, TRP323F, TYR290F, TYR324F, TYR338C, VAL353C
• C-G: ALA291C, ALA321G, ARG258C, ARG286G, ASN259C, ASN280G, ASN340G, ASN341G, ASP309C, ASP315G, CYS303C, GLN283G, GLN319G, GLN333G, GLU294C, GLU314G, GLU318G, GLU337G, GLU349G, GLY293C, GLY304C, GLY305C, GLY306C, HIS346G, ILE339G, ILE342G, LEU256C, LEU292C, LEU348G, LEU352G, LYS297C, LYS299C, LYS311G, LYS334G, MET262C, PRO257C, PRO260C, PRO312G, PRO316G, SER253C, SER261C, SER313G, THR254C, THR308C, THR345G, TRP317G, TRP323C, TYR290C, TYR324C, TYR338G, VAL353G
• C-I: ARG354C, ARG354I, ASN340C, ASN340I, ASN341C, ASN341I, CYS351C, CYS351I, GLN336C, GLN336I, GLU337C, GLU337I, GLU349C, GLU349I, GLU350C, GLU350I, GLY335C, GLY335I, HIS343C, HIS343I, HIS346C, HIS346I, ILE339C, ILE339I, ILE342C, ILE342I, LEU344C, LEU344I, LEU348C, LEU348I, LEU352C, LEU352I, LYS334C, LYS334I, SER347C, SER347I, THR345C, THR345I, THR355I, TYR338C, TYR338I, VAL353C, VAL353I
• E-G: ARG354E, ARG354G, ASN340E, ASN340G, ASN341E, ASN341G, CYS351E, CYS351G, GLN336E, GLN336G, GLU337E, GLU337G, GLU349E, GLU349G, GLU350E, GLU350G, GLY335E, GLY335G, HIS343E, HIS343G, HIS346E, HIS346G, ILE339E, ILE339G, ILE342E, ILE342G, LEU344E, LEU344G, LEU348E, LEU348G, LEU352E, LEU352G, LYS334E, LYS334G, SER347E, SER347G, THR345E, THR345G, THR355E, THR355G, TYR338E, TYR338G, VAL353E, VAL353G
• E-I: ALA291E, ARG258E, ASN259E, ASN341I, ASP309E, ASP315I, CYS303E, GLN283I, GLU294E, GLU314I, GLU318I, GLU337I, GLU349I, GLY293E, GLY304E, GLY305E, GLY306E, HIS346I, ILE339I, ILE342I, LEU292E, LEU307E, LEU348I, LEU352I, LYS297E, LYS299E, LYS311I, LYS334I, PRO257E, PRO260E, PRO312I, SER261E, SER313I, THR308E, THR345I, TRP317I, TRP323E, TYR290E, TYR324E, TYR338I, VAL353I
• F-I: ALA321F, ALA321I, ARG258F, ARG258I, ARG354F, ASN255F, ASN255I, ASN340F, ASN340I, ASN341F, ASN341I, CYS300F, CYS300I, CYS303F, CYS303I, CYS327F, CYS327I, CYS351I, GLN333F, GLN333I, GLN336F, GLN336I, GLU332F, GLU332I, GLU337F, GLU337I, GLU350F, GLU350I, GLY304F, GLY304I, GLY305F, GLY305I, GLY306F, GLY306I, GLY326F, GLY326I, GLY335F, GLY335I, HIS302F, HIS302I, HIS320F, HIS320I, HIS343F, HIS343I, HIS346F, ILE339F, ILE339I, ILE342F, ILE342I, LEU256F, LEU256I, LEU330F, LEU330I, LEU331F, LEU331I, LEU344F, LEU344I, LYS322F, LYS322I, LYS328F, LYS328I, LYS334F, LYS334I, PRO257F, PRO257I, PRO325F, PRO325I, SER253F, SER347F, SER347I, THR254F, THR254I, TRP323F, TRP323I, TYR324F, TYR324I, TYR329F, TYR329I, TYR338F, TYR338I
• F-J: GLU332F, LEU256J, LYS328F
• I-J: ALA263I, ALA263J, ALA267I, ALA267J, ARG268I, ARG268J, ARG286I, ARG286J, ASN255I, ASN255J, ASP264I, ASP264J, GLN333I, GLN333J, GLU266I, GLU266J, GLU332I, GLU332J, ILE269I, ILE269J, LEU256I, LEU256J, LYS328I, LYS328J, PRO257I, PRO257J, PRO260I, PRO260J, SER261I, SER261J, THR254I, THR254J, TYR265I, TYR265J, TYR329I, TYR329J