2AAG

crystal structures of the wild-type, mutant-p1a and inactivated malonate semialdehyde decarboxylase: a structural basis for the decarboxylase and hydratase activities

• Total interactions analyzed: 15
• Total true interactions: 15
• Strongest Interaction:
  • Chains: D-F
  • Int. Res.: 115
  • Norm. En. per Res.: -5.9834
• Hub Node: A(5)

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	-146.46	-62.4118	-445.601	-654.4728	115	18	13	16545	8	40	39
A-C	-163.4981	-69.2775	-454.903	-687.6786	118	20	13	16730	7	40	39
A-D	0.0	-49.3513	-62.2382	-111.5895	32	0	1	2633	4	7	11
A-E	0.0	28.8336	-11.0468	17.7868	13	0	0	263	0	4	2
A-F	0.0	50.2746	16.9081	67.1827	10	8	0	431	0	2	4
B-C	-153.5241	-71.4856	-447.856	-672.8657	117	22	13	16559	8	41	39
B-D	0.0	30.6303	-10.2464	20.3839	14	0	0	226	0	4	2
B-E	0.0	61.4844	0.373	61.8574	10	12	0	429	0	2	4
B-F	-2.2375	-52.2153	-65.2875	-119.7403	32	0	1	2713	4	7	11
C-D	0.0	39.0705	-8.8399	30.2305	10	5	0	388	0	2	4
C-E	0.0	-52.8561	-60.1514	-113.0075	32	0	1	2598	4	6	11
C-F	0.0	28.969	-9.557	19.412	14	0	0	220	0	4	2
D-E	-166.6164	-75.6452	-453.749	-696.0106	117	23	13	16746	8	40	39
D-F	-169.3893	-68.106	-450.596	-688.0914	115	23	13	16777	7	41	39
E-F	-154.5908	-71.7857	-455.259	-681.6355	116	16	13	16783	7	41	38

Interface residues

• A-B: ALA105A, ALA112B, ALA121B, ALA14B, ALA35B, ARG118B, ARG11B, ARG120B, ARG38B, ARG46A, ARG61A, ARG73B, ARG75A, ASN109B, ASN36B, ASP100A, ASP101A, ASP111B, ASP113B, ASP127B, ASP13B, ASP21B, ASP37B, ASP54A, ASP6A, CYS82A, GLN40B, GLN44A, GLN44B, GLN79A, GLU108A, GLU108B, GLU122B, GLU49A, GLU53A, GLU77A, GLU78A, GLY10B, GLY117B, GLY119B, GLY126B, GLY48A, GLY56A, GLY58A, GLY60A, GLY89A, HIS24B, HIS45A, ILE103A, ILE16B, ILE71A, ILE71B, LEU106A, LEU124B, LEU128B, LEU20B, LEU2B, LEU3B, LEU52A, LEU57A, LEU67A, LEU68A, LEU7A, LEU7B, LEU86A, LEU87A, LYS17B, LYS4A, LYS4B, LYS80A, LYS85A, MET50A, PHE116B, PHE123B, PHE5A, PHE5B, PHE83A, PHE8A, PRO1B, PRO34B, PRO47A, PRO74A, PRO99A, SER110B, SER115B, SER43A, SER43B, SER72B, SER76A, SER98A, THR125B, THR12B, THR41B, THR55A, THR69A, THR69B, THR88A, TRP114B, TYR39B, TYR59A, TYR84A, TYR9A, TYR9B, VAL102A, VAL104A, VAL107A, VAL107B, VAL129B, VAL33B, VAL42B, VAL51A, VAL65A, VAL70A, VAL70B, VAL81A
• A-C: ALA105C, ALA112A, ALA121A, ALA14A, ALA35A, ARG118A, ARG11A, ARG120A, ARG38A, ARG46C, ARG61C, ARG73A, ARG75C, ASN109A, ASN109C, ASN36A, ASP100C, ASP101C, ASP111A, ASP113A, ASP127A, ASP13A, ASP21A, ASP37A, ASP54C, ASP6A, ASP6C, CYS82C, GLN40A, GLN44A, GLN44C, GLN79C, GLU108A, GLU108C, GLU122A, GLU49C, GLU53C, GLU77C, GLU78C, GLY10A, GLY117A, GLY119A, GLY126A, GLY48C, GLY56C, GLY58C, GLY60C, GLY89C, HIS24A, HIS45C, ILE103C, ILE16A, ILE71A, ILE71C, LEU106C, LEU124A, LEU128A, LEU20A, LEU2A, LEU3A, LEU52C, LEU57C, LEU67C, LEU68C, LEU7A, LEU7C, LEU86C, LEU87C, LYS17A, LYS4A, LYS4C, LYS80C, LYS85C, MET50C, PHE116A, PHE123A, PHE5A, PHE5C, PHE83C, PHE8C, PRO1A, PRO34A, PRO47C, PRO74C, PRO99C, SER110A, SER115A, SER43A, SER43C, SER72A, SER72C, SER76C, SER98C, THR125A, THR12A, THR41A, THR55C, THR69A, THR69C, THR88C, TRP114A, TYR39A, TYR59C, TYR84C, TYR9A, TYR9C, VAL102C, VAL104C, VAL107A, VAL107C, VAL129A, VAL33A, VAL42A, VAL51C, VAL65C, VAL70A, VAL70C, VAL81C
• A-D: ALA14A, ALA14D, ARG11A, ARG11D, ARG46A, ARG46D, ASP13A, ASP13D, GLN15A, GLN15D, GLN44A, GLN44D, GLU49A, GLU49D, GLY10A, GLY10D, GLY48A, GLY48D, HIS45A, HIS45D, ILE16A, ILE16D, PHE8A, PHE8D, PRO47A, PRO47D, SER63A, SER63D, THR12A, THR12D, TYR9A, TYR9D
• A-E: ALA14A, ALA14E, ARG11A, ARG11E, ASP13A, ASP13E, GLN44E, ILE16A, ILE16E, THR12A, THR12E, TYR9A, TYR9E
• A-F: ARG46A, ARG46F, GLU49A, GLU49F, GLY48A, GLY48F, PRO47A, PRO47F, TYR9A, TYR9F
• B-C: ALA105B, ALA112C, ALA121C, ALA14C, ALA35C, ARG118C, ARG11C, ARG120C, ARG38C, ARG46B, ARG61B, ARG73C, ARG75B, ASN109B, ASN109C, ASN36C, ASP100B, ASP101B, ASP111C, ASP113C, ASP127C, ASP13C, ASP21C, ASP37C, ASP54B, ASP6B, CYS82B, GLN40C, GLN44B, GLN44C, GLN79B, GLU108B, GLU108C, GLU122C, GLU49B, GLU53B, GLU77B, GLU78B, GLU92B, GLY10C, GLY117C, GLY119C, GLY126C, GLY48B, GLY56B, GLY58B, GLY60B, GLY89B, HIS24C, HIS45B, ILE103B, ILE16C, ILE71B, ILE71C, LEU106B, LEU124C, LEU128C, LEU20C, LEU2C, LEU3C, LEU52B, LEU57B, LEU67B, LEU68B, LEU7B, LEU7C, LEU86B, LEU87B, LYS17C, LYS4B, LYS4C, LYS80B, LYS85B, MET50B, PHE116C, PHE123C, PHE5B, PHE5C, PHE83B, PHE8B, PRO1C, PRO34C, PRO47B, PRO74B, PRO99B, SER110C, SER115C, SER43B, SER43C, SER72C, SER76B, SER98B, THR125C, THR12C, THR41C, THR55B, THR69B, THR69C, THR88B, TRP114C, TYR39C, TYR59B, TYR84B, TYR9B, TYR9C, VAL102B, VAL104B, VAL107B, VAL107C, VAL129C, VAL33C, VAL42C, VAL51B, VAL65B, VAL70B, VAL70C, VAL81B
• B-D: ALA14B, ALA14D, ARG11B, ARG11D, ASP13B, ASP13D, GLN44B, GLN44D, ILE16B, ILE16D, THR12B, THR12D, TYR9B, TYR9D
• B-E: ARG46B, ARG46E, GLU49B, GLU49E, GLY48B, GLY48E, PRO47B, PRO47E, TYR9B, TYR9E
• B-F: ALA14B, ALA14F, ARG11B, ARG11F, ARG46B, ARG46F, ASP13B, ASP13F, GLN15B, GLN15F, GLN44B, GLN44F, GLU49B, GLU49F, GLY10B, GLY10F, GLY48B, GLY48F, HIS45B, HIS45F, ILE16B, ILE16F, PHE8B, PHE8F, PRO47B, PRO47F, SER63B, SER63F, THR12B, THR12F, TYR9B, TYR9F
• C-D: ARG46C, ARG46D, GLU49C, GLU49D, GLY48C, GLY48D, PRO47C, PRO47D, TYR9C, TYR9D
• C-E: ALA14C, ALA14E, ARG11C, ARG11E, ARG46C, ARG46E, ASP13C, ASP13E, GLN15C, GLN15E, GLN44C, GLN44E, GLU49C, GLU49E, GLY10C, GLY10E, GLY48C, GLY48E, HIS45C, HIS45E, ILE16C, ILE16E, PHE8C, PHE8E, PRO47C, PRO47E, SER63C, SER63E, THR12C, THR12E, TYR9C, TYR9E
• C-F: ALA14C, ALA14F, ARG11C, ARG11F, ASP13C, ASP13F, GLN44C, GLN44F, ILE16C, ILE16F, THR12C, THR12F, TYR9C, TYR9F
• D-E: ALA105D, ALA112E, ALA121E, ALA14E, ALA35E, ARG118E, ARG11E, ARG120E, ARG38E, ARG46D, ARG61D, ARG73E, ARG75D, ASN109E, ASN36E, ASP100D, ASP101D, ASP111E, ASP113E, ASP127E, ASP13E, ASP21E, ASP37E, ASP54D, ASP6D, ASP6E, CYS82D, GLN40E, GLN44D, GLN44E, GLU108D, GLU108E, GLU122E, GLU49D, GLU53D, GLU77D, GLU78D, GLY10E, GLY117E, GLY119E, GLY126E, GLY48D, GLY56D, GLY58D, GLY60D, GLY89D, HIS24E, HIS45D, HIS45E, ILE103D, ILE16E, ILE71D, ILE71E, LEU106D, LEU124E, LEU128E, LEU20E, LEU2E, LEU3E, LEU52D, LEU57D, LEU67D, LEU68D, LEU7D, LEU7E, LEU86D, LEU87D, LYS17E, LYS4D, LYS4E, LYS80D, LYS85D, MET50D, PHE116E, PHE123E, PHE5D, PHE5E, PHE83D, PHE8D, PRO1E, PRO34E, PRO47D, PRO74D, PRO99D, SER110E, SER115E, SER43D, SER43E, SER72D, SER72E, SER76D, SER98D, THR125E, THR12E, THR41E, THR55D, THR69D, THR69E, THR88D, TRP114E, TYR39E, TYR59D, TYR84D, TYR9D, TYR9E, VAL102D, VAL104D, VAL107D, VAL107E, VAL129E, VAL33E, VAL42E, VAL51D, VAL65D, VAL70D, VAL70E, VAL81D
• D-F: ALA105F, ALA112D, ALA121D, ALA14D, ALA35D, ARG118D, ARG11D, ARG120D, ARG38D, ARG46F, ARG61F, ARG73D, ARG75F, ASN109D, ASN36D, ASP100F, ASP101F, ASP111D, ASP113D, ASP127D, ASP13D, ASP21D, ASP37D, ASP54F, ASP6F, CYS82F, GLN40D, GLN44D, GLN44F, GLU108D, GLU108F, GLU122D, GLU49F, GLU53F, GLU77F, GLU78F, GLY10D, GLY117D, GLY119D, GLY126D, GLY48F, GLY56F, GLY58F, GLY60F, GLY89F, HIS24D, HIS45F, ILE103F, ILE16D, ILE71D, ILE71F, LEU106F, LEU124D, LEU128D, LEU20D, LEU2D, LEU3D, LEU52F, LEU57F, LEU67F, LEU68F, LEU7D, LEU7F, LEU86F, LEU87F, LYS17D, LYS4D, LYS4F, LYS80F, LYS85F, MET27D, MET50F, PHE116D, PHE123D, PHE5D, PHE5F, PHE83F, PHE8F, PRO1D, PRO34D, PRO47F, PRO74F, PRO99F, SER110D, SER115D, SER43D, SER43F, SER72D, SER76F, SER98F, THR125D, THR12D, THR41D, THR55F, THR69D, THR69F, THR88F, TRP114D, TYR39D, TYR59F, TYR84F, TYR9D, TYR9F, VAL102F, VAL104F, VAL107D, VAL107F, VAL129D, VAL33D, VAL42D, VAL51F, VAL65F, VAL70D, VAL70F, VAL81F
• E-F: ALA105E, ALA112F, ALA121F, ALA14F, ALA35F, ARG118F, ARG11F, ARG120F, ARG38F, ARG46E, ARG61E, ARG73F, ARG75E, ASN109F, ASN36F, ASP100E, ASP101E, ASP111F, ASP113F, ASP127F, ASP13F, ASP21F, ASP37F, ASP54E, ASP6E, ASP6F, CYS82E, GLN40F, GLN44E, GLN44F, GLU108E, GLU108F, GLU122F, GLU49E, GLU53E, GLU77E, GLU78E, GLY10F, GLY117F, GLY119F, GLY126F, GLY48E, GLY56E, GLY58E, GLY60E, GLY89E, HIS24F, HIS45E, ILE103E, ILE16F, ILE71E, ILE71F, LEU106E, LEU124F, LEU128F, LEU20F, LEU2F, LEU3F, LEU52E, LEU57E, LEU67E, LEU68E, LEU7E, LEU7F, LEU86E, LEU87E, LYS17F, LYS4E, LYS4F, LYS80E, LYS85E, MET50E, PHE116F, PHE123F, PHE5E, PHE5F, PHE83E, PHE8E, PRO1F, PRO34F, PRO47E, PRO74E, PRO99E, SER110F, SER115F, SER43E, SER43F, SER72E, SER72F, SER76E, SER98E, THR125F, THR12F, THR41F, THR55E, THR69E, THR69F, THR88E, TRP114F, TYR39F, TYR59E, TYR84E, TYR9E, TYR9F, VAL102E, VAL104E, VAL107E, VAL107F, VAL129F, VAL33F, VAL42F, VAL51E, VAL65E, VAL70E, VAL70F, VAL81E