3PXT

crystal structure of ferrous co adduct of maug in complex with pre- methylamine dehydrogenase

• Total interactions analyzed: 15
• Total true interactions: 11
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 148
  • Norm. En. per Res.: -5.0202
• 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-C	-28.5856	-30.6662	-178.09	-237.3419	91	7	7	8209	2	13	15
A-D	-29.6188	-40.9141	-82.1508	-152.6837	48	4	0	3300	3	15	16
A-F	-10.908	-30.1848	-59.2148	-100.3076	26	3	0	2030	2	18	12
B-D	-26.9921	-31.4743	-67.0822	-125.5486	29	4	0	2157	1	20	12
B-E	-31.556	-27.4148	-181.258	-240.2288	93	8	7	8582	2	12	16
B-F	-20.7674	-48.0823	-78.6103	-147.4599	49	2	0	3255	2	13	15
C-D	-122.4071	-96.9895	-523.591	-742.9876	148	20	10	19210	12	57	46
C-F	-90.8042	-41.1484	-360.25	-492.2026	123	8	8	14107	3	20	18
D-E	-104.9028	-37.8823	-363.365	-506.15	125	10	8	14164	3	20	17
D-F	-16.6186	-78.5496	-143.742	-238.9102	83	4	7	6273	10	24	20
E-F	-132.3562	-90.5566	-507.807	-730.7198	150	21	11	19064	9	58	46

Interface residues

• A-C: ALA112C, ALA130C, ALA213A, ALA326A, ALA53C, ALA55C, ALA59C, ALA73C, ARG180A, ARG202A, ARG208A, ARG27C, ARG338A, ARG75C, ARG99C, ASN200A, ASN45C, ASP115C, ASP335A, ASP76C, CYS109C, CYS201A, GLN210A, GLN329A, GLN68C, GLU101C, GLU113C, GLU182A, GLU183A, GLU190A, GLU216A, GLU327A, GLY111C, GLY128C, GLY181A, GLY192A, GLY211A, GLY331A, ILE106C, ILE107C, ILE123C, ILE126C, ILE197A, ILE72C, LEU203A, LEU325A, LEU328A, LEU332A, LEU334A, LEU43C, LEU52C, LEU71C, LYS129C, LYS184A, LYS209A, MET117C, MET179A, MET206A, PHE102C, PHE110C, PHE185A, PHE191A, PHE196A, PRO100C, PRO125C, PRO187A, SER124C, SER131C, SER330A, SER56C, SER60C, SER69C, THR194A, THR198A, THR298A, THR44C, THR54C, TRP108C, TRP199A, TRP26C, TYR175A, TYR193A, TYR70C, TYR74C, TYR98C, VAL127C, VAL178A, VAL195A, VAL212A, VAL58C, VAL97C
• A-D: ALA130D, ALA159D, ALA161D, ALA341A, ARG197D, ARG300A, ARG301A, ARG338A, ASN295A, ASP129D, ASP177D, ASP180D, ASP335A, ASP336A, CYS181D, GLN155D, GLU190A, GLU223D, GLU303A, GLY192A, GLY331A, GLY337A, ILE214D, LEU188A, LEU332A, LEU334A, MET175D, MET333A, PHE133D, PHE156D, PHE191A, PRO128D, PRO131D, PRO158D, PRO160D, PRO179D, PRO187A, PRO302A, SER157D, SER299A, SER330A, THR194A, THR298A, TRP199A, TYR182D, TYR297A, VAL178D, VAL195A
• A-F: ALA213A, ALA22F, ALA28F, ARG202A, ARG208A, ARG35F, ASN84A, ASP25F, ASP31F, ASP32F, ASP82A, GLN207A, GLN210A, GLN30F, GLU214A, GLU222A, GLU33F, GLY211A, GLY29F, LEU203A, LEU26F, LYS209A, LYS86A, LYS88A, PRO34F, VAL212A
• B-D: ALA213B, ALA22D, ALA27D, ALA28D, ARG202B, ARG208B, ARG35D, ASN220B, ASN84B, ASP25D, ASP31D, ASP32D, ASP82B, GLN207B, GLN210B, GLN30D, GLU214B, GLU222B, GLU327B, GLU33D, GLY211B, GLY29D, LEU203B, LEU26D, LYS209B, LYS86B, LYS88B, PRO34D, VAL212B
• B-E: ALA103E, ALA112E, ALA130E, ALA213B, ALA326B, ALA53E, ALA55E, ALA59E, ALA73E, ARG177B, ARG180B, ARG202B, ARG208B, ARG27E, ARG338B, ARG75E, ARG99E, ASN200B, ASN45E, ASP114E, ASP115E, ASP335B, ASP76E, CYS109E, GLN210B, GLN329B, GLN68E, GLU101E, GLU113E, GLU183B, GLU190B, GLU214B, GLU216B, GLU327B, GLY111E, GLY128E, GLY181B, GLY211B, GLY331B, ILE106E, ILE107E, ILE123E, ILE126E, ILE197B, ILE72E, LEU203B, LEU325B, LEU328B, LEU332B, LEU334B, LEU43E, LEU52E, LEU71E, LEU95E, LYS129E, LYS184B, LYS209B, MET117E, MET179B, MET206B, PHE102E, PHE110E, PHE185B, PHE191B, PHE196B, PRO100E, PRO125E, PRO187B, SER124E, SER131E, SER330B, SER56E, SER60E, SER69E, THR194B, THR198B, THR298B, THR44E, THR54E, TRP108E, TRP199B, TRP26E, TYR175B, TYR193B, TYR70E, TYR74E, TYR98E, VAL127E, VAL178B, VAL195B, VAL212B, VAL58E, VAL97E
• B-F: ALA130F, ALA159F, ALA161F, ALA341B, ARG107F, ARG197F, ARG300B, ARG301B, ARG338B, ASN295B, ASP129F, ASP177F, ASP180F, ASP335B, ASP336B, CYS181F, GLN155F, GLU190B, GLU223F, GLU303B, GLY192B, GLY331B, GLY337B, LEU176F, LEU188B, LEU332B, LEU334B, MET175F, MET333B, PHE133F, PHE156F, PHE191B, PRO128F, PRO131F, PRO158F, PRO160F, PRO179F, PRO187B, PRO302B, SER157F, SER299B, SER330B, THR194B, THR298B, TRP199B, TYR182F, TYR297B, VAL178F, VAL195B
• C-D: ALA103C, ALA103D, ALA116C, ALA11C, ALA130D, ALA309D, ALA53D, ALA55C, ALA56D, ALA57D, ARG101D, ARG104D, ARG107D, ARG10C, ARG132D, ARG197D, ARG278D, ARG301D, ARG305D, ARG311D, ARG99C, ASN104C, ASN229D, ASN34C, ASN81C, ASN90C, ASP105C, ASP114C, ASP115C, ASP180D, ASP198D, ASP224D, ASP24C, ASP299D, ASP302D, ASP32C, ASP334D, ASP8C, CYS109C, CYS121C, CYS181D, CYS196D, CYS23C, CYS29C, CYS78C, CYS88C, GLN155D, GLN300D, GLN378D, GLU101C, GLU106D, GLU113C, GLU223D, GLU225D, GLU303D, GLU332D, GLU92C, GLU94C, GLY105D, GLY111C, GLY136D, GLY199D, GLY276D, GLY280D, GLY281D, GLY33C, GLY49C, GLY79C, GLY84C, GLY93C, HIS120C, HIS183D, HIS195D, HIS221D, HIS230D, HIS306D, HIS331D, HIS375D, HIS54D, ILE102D, ILE106C, ILE107C, ILE228D, ILE31C, ILE333D, LEU134D, LEU227D, LEU297D, LEU80D, LEU89C, LEU95C, LYS12C, LYS307D, LYS51C, MET117C, MET141D, PHE102C, PHE110C, PHE133D, PHE156D, PHE226D, PHE312D, PHE55D, PHE79D, PHE99D, PRO100C, PRO158D, PRO160D, PRO222D, PRO231D, PRO243D, PRO52D, PRO87C, PRO96C, PRO9C, SER157D, SER30C, SER310D, SER83C, THR118C, THR122C, THR137D, THR244D, THR308D, THR351D, THR50C, THR7C, THR91C, THR97D, TRP108C, TRP13C, TRP242D, TRP282D, TRP304D, TYR119C, TYR138D, TYR154D, TYR182D, TYR245D, TYR80C, TYR98C, VAL135D, VAL14C, VAL298D, VAL58D, VAL82C, VAL97C, VAL98D
• C-F: ALA112C, ALA17F, ALA18F, ALA19F, ALA21F, ALA22C, ALA22F, ALA23F, ALA24F, ALA27F, ALA39F, ALA53C, ALA56F, ALA73C, ARG20F, ARG27C, ARG35F, ARG46F, ARG70F, ARG75C, ARG85C, ASN18C, ASN34C, ASN371F, ASN45C, ASN63C, ASN81C, ASP114C, ASP115F, ASP17C, ASP19C, ASP25F, ASP31F, ASP32F, ASP37C, ASP66C, ASP76F, CYS36C, CYS38C, CYS46C, CYS77C, CYS78C, CYS86C, GLN14F, GLN16C, GLN16F, GLN21C, GLN372F, GLN60F, GLN61F, GLN68C, GLU113C, GLU12F, GLU33F, GLU38F, GLY15F, GLY374F, GLY40C, GLY41C, GLY49C, GLY69F, GLY73F, GLY77F, GLY79C, GLY84C, HIS120C, HIS375F, ILE123C, ILE126C, ILE20C, ILE35C, ILE36F, ILE64F, ILE72C, ILE72F, ILE75F, LEU119F, LEU120F, LEU26F, LEU356F, LEU373F, LEU37F, LEU43C, LEU52C, LYS129C, LYS354F, LYS51C, MET74F, PHE114F, PHE62F, PRO116F, PRO121F, PRO125C, PRO34F, PRO40F, PRO47C, PRO48C, PRO87C, SER124C, SER369F, SER39C, SER42C, SER83C, THR118C, THR118F, THR13F, THR355F, THR44C, THR50C, THR59F, THR65C, TRP26C, TYR119C, TYR25C, TYR70C, TYR80C, VAL117F, VAL127C, VAL370F, VAL58F, VAL63F, VAL71F, VAL82C
• D-E: ALA112E, ALA17D, ALA18D, ALA19D, ALA21D, ALA22D, ALA22E, ALA23D, ALA24D, ALA27D, ALA39D, ALA53E, ALA56D, ALA73E, ARG20D, ARG27E, ARG35D, ARG46D, ARG70D, ARG75E, ARG85E, ASN18E, ASN34E, ASN371D, ASN45E, ASN63E, ASN81E, ASP114E, ASP115D, ASP17E, ASP19E, ASP25D, ASP31D, ASP32D, ASP37E, ASP66E, ASP76D, ASP76E, CYS36E, CYS38E, CYS46E, CYS77E, CYS78E, CYS86E, GLN14D, GLN16D, GLN16E, GLN21E, GLN372D, GLN60D, GLN61D, GLN68E, GLU113E, GLU12D, GLU33D, GLU38D, GLY15D, GLY374D, GLY40E, GLY41E, GLY49E, GLY69D, GLY73D, GLY77D, GLY79E, GLY84E, HIS120E, HIS375D, ILE123E, ILE126E, ILE20E, ILE35E, ILE36D, ILE64D, ILE72D, ILE72E, ILE75D, ILE92D, LEU119D, LEU120D, LEU26D, LEU356D, LEU373D, LEU37D, LEU43E, LEU52E, LYS129E, LYS354D, LYS51E, MET74D, PHE114D, PHE62D, PRO116D, PRO121D, PRO125E, PRO34D, PRO40D, PRO47E, PRO48E, PRO87E, SER124E, SER369D, SER39E, SER42E, SER83E, THR118D, THR118E, THR13D, THR355D, THR44E, THR50E, THR54E, THR59D, THR65E, TRP26E, TYR25E, TYR70E, TYR80E, VAL117D, VAL127E, VAL370D, VAL58D, VAL63D, VAL71D, VAL82E
• D-F: ALA103D, ALA103F, ALA123D, ALA123F, ALA53D, ALA53F, ALA56D, ALA56F, ALA57D, ALA57F, ARG101D, ARG101F, ARG104D, ARG104F, ASP109D, ASP109F, ASP124D, ASP124F, ASP76D, ASP76F, GLN60D, GLN60F, GLU112D, GLU112F, GLU126D, GLU126F, GLY374F, GLY77D, GLY77F, GLY78D, GLY78F, HIS375D, HIS375F, HIS54D, HIS54F, HIS94D, HIS94F, ILE102D, ILE102F, ILE125D, ILE125F, ILE75D, ILE75F, LEU119D, LEU119F, LEU120D, LEU120F, LEU127D, LEU127F, LYS354D, LYS354F, PHE114D, PHE114F, PHE79D, PHE79F, PHE99D, PHE99F, PRO121D, PRO121F, PRO81D, PRO81F, SER100D, SER100F, SER96D, SER96F, THR108D, THR108F, THR122D, THR122F, THR59D, THR59F, THR97D, THR97F, TYR110D, TYR110F, VAL111D, VAL111F, VAL113D, VAL113F, VAL58D, VAL58F, VAL98D, VAL98F
• E-F: ALA103E, ALA103F, ALA116E, ALA11E, ALA130F, ALA309F, ALA53F, ALA55E, ALA56F, ALA57F, ARG101F, ARG104F, ARG107F, ARG10E, ARG132F, ARG197F, ARG278F, ARG301F, ARG305F, ARG311F, ARG99E, ASN104E, ASN229F, ASN34E, ASN81E, ASN90E, ASP105E, ASP114E, ASP115E, ASP180F, ASP198F, ASP224F, ASP24E, ASP299F, ASP302F, ASP32E, ASP334F, ASP8E, CYS109E, CYS121E, CYS181F, CYS196F, CYS23E, CYS29E, CYS78E, CYS88E, GLN155F, GLN300F, GLN378F, GLU101E, GLU106F, GLU223F, GLU225F, GLU303F, GLU332F, GLU92E, GLU94E, GLY105F, GLY111E, GLY136F, GLY199F, GLY276F, GLY280F, GLY281F, GLY33E, GLY49E, GLY79E, GLY84E, GLY93E, HIS120E, HIS183F, HIS195F, HIS221F, HIS230F, HIS250F, HIS28E, HIS306F, HIS331F, HIS375F, HIS54F, ILE102F, ILE106E, ILE107E, ILE228F, ILE31E, ILE333F, LEU134F, LEU227F, LEU297F, LEU80F, LEU89E, LEU95E, LYS12E, LYS307F, LYS51E, MET117E, MET141F, PHE102E, PHE110E, PHE133F, PHE156F, PHE226F, PHE312F, PHE55F, PHE79F, PHE99F, PRO100E, PRO158F, PRO160F, PRO222F, PRO231F, PRO243F, PRO52F, PRO87E, PRO96E, PRO9E, SER157F, SER30E, SER310F, SER83E, THR118E, THR122E, THR137F, THR244F, THR308F, THR351F, THR50E, THR7E, THR91E, THR97F, TRP108E, TRP13E, TRP242F, TRP277F, TRP282F, TRP304F, TYR119E, TYR138F, TYR154F, TYR182F, TYR245F, TYR80E, TYR98E, VAL135F, VAL14E, VAL298F, VAL58F, VAL82E, VAL97E, VAL98F