3VAV

crystal structure of 3-methyl-2-oxobutanoate hydroxymethyltransferase from burkholderia thailandensis

• Total interactions analyzed: 45
• Total true interactions: 20
• Strongest Interaction:
  • Chains: A-F
  • Int. Res.: 113
  • Norm. En. per Res.: -3.2177
• Hub Node: A(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
A-B	-10.2731	0.0	-170.884	-181.1571	76	4	1	6830	0	15	13
A-E	-18.0199	0.0	-128.359	-146.3789	60	5	1	4934	0	13	7
A-F	-67.7961	-12.1005	-283.708	-363.6046	113	19	8	11077	0	10	15
A-J	0.0	0.0	-0.1476	-0.1476	4	0	0	56	0	0	3
B-C	-10.2271	0.0	-173.832	-184.0591	79	2	3	6965	0	16	14
B-F	0.0	0.0	-0.1713	-0.1713	4	0	0	63	0	0	3
B-G	-57.3871	-12.5028	-175.442	-245.3318	126	21	9	11468	0	10	16
C-D	-15.0111	2.3724	-125.56	-138.1987	58	1	1	4744	0	13	7
C-G	0.0	0.0	-0.1751	-0.1751	4	0	0	76	0	0	3
C-H	-62.4651	-12.0785	-284.394	-358.9376	114	20	9	11415	0	10	17
D-E	-13.6943	0.0	-156.098	-169.7923	75	6	2	6445	0	14	13
D-H	0.0	0.0	-0.3074	-0.3074	4	0	0	96	0	0	3
D-I	-40.8209	-12.0828	-266.199	-319.1026	109	14	8	10831	0	10	15
E-I	0.0	0.0	345.538	345.538	29	37	0	651	0	0	3
E-J	-47.6424	-12.3524	-292.959	-352.9538	114	19	8	11762	0	10	16
F-G	-11.4225	0.0	-122.7	-134.1225	56	1	1	4704	0	13	7
F-J	-10.7302	0.0	-174.79	-185.5202	79	4	2	6794	0	14	13
G-H	-9.6118	0.0	-177.889	-187.5008	80	2	3	6994	0	15	14
H-I	-10.5862	0.0	-122.878	-133.4642	59	2	1	4660	0	13	7
I-J	-20.9038	0.0	-165.777	-186.6808	80	6	1	6869	0	14	14

Interface residues

• A-B: ALA102B, ALA106B, ALA108B, ALA114B, ALA116B, ALA11B, ALA138B, ALA154A, ALA81B, ARG113B, ARG137B, ASP103A, ASP53A, ASP71A, ASP72A, GLN117B, GLN150A, GLN184B, GLN62A, GLN84B, GLU122A, GLU125A, GLU129A, GLU136B, GLY115B, GLY123A, GLY124A, GLY156A, GLY61A, GLY96A, GLY99A, HIS153A, ILE89B, LEU111B, LEU127A, LEU134B, LEU66A, LEU70A, LEU88B, LEU93A, LYS110B, LYS16B, MET112B, MET118B, PHE105B, PHE133B, PHE155A, PHE95A, PRO101A, PRO101B, PRO140B, PRO149A, PRO15B, PRO67A, PRO94A, SER151A, THR100A, THR130A, THR13B, THR148A, THR63A, THR64A, THR65A, THR69A, THR97A, TRP126A, TYR98A, VAL109B, VAL119B, VAL12B, VAL135B, VAL139B, VAL141B, VAL14B, VAL152A, VAL68A
• A-E: ALA102A, ALA106A, ALA108A, ALA114A, ALA116A, ALA138A, ALA81A, ARG113A, ARG137A, ASP103E, ASP53E, ASP71E, ASP72E, GLN117A, GLN150E, GLN62E, GLN84A, GLU122E, GLU125E, GLU129E, GLU136A, GLY115A, GLY123E, GLY124E, GLY61E, GLY96E, GLY99E, LEU111A, LEU127E, LEU134A, LEU66E, LEU70E, LEU93E, LYS110A, MET112A, PHE105A, PHE133A, PHE95E, PRO101A, PRO101E, PRO140A, PRO149E, PRO67E, PRO94E, SER151E, THR100E, THR130E, THR148E, THR63E, THR64E, THR65E, THR69E, THR97E, TRP126E, TYR98E, VAL109A, VAL119A, VAL135A, VAL139A, VAL68E
• A-F: ALA250A, ALA250F, ALA251A, ALA251F, ALA35A, ALA35F, ALA38A, ALA38F, ALA39A, ALA39F, ALA78A, ALA78F, ALA81A, ALA81F, ALA83A, ALA83F, ARG43A, ARG43F, ARG82A, ARG82F, ASN57A, ASN57F, ASP225A, ASP240A, ASP240F, ASP34A, ASP34F, ASP71A, ASP71F, ASP72A, ASP72F, CYS79A, CYS79F, GLN243A, GLN243F, GLN245A, GLN245F, GLN60A, GLN60F, GLN62A, GLN62F, GLN84A, GLN84F, GLY228A, GLY228F, GLY232A, GLY244A, GLY244F, GLY56A, GLY56F, GLY61A, GLY61F, HIS224A, HIS224F, HIS76A, HIS76F, ILE248A, ILE248F, ILE73A, ILE73F, LEU223A, LEU223F, LEU227A, LEU227F, LEU40A, LEU40F, LEU41A, LEU55A, LEU55F, LEU59A, LEU59F, MET226A, MET226F, MET242A, MET242F, PHE230A, PHE230F, PHE249A, PHE249F, PHE37A, PHE37F, PRO231A, PRO246A, PRO246F, PRO67A, PRO67F, SER247A, SER247F, SER36A, SER36F, SER54F, THR63A, THR63F, THR64A, THR64F, THR69A, THR69F, TYR33A, TYR33F, TYR75A, TYR75F, VAL222A, VAL222F, VAL229A, VAL229F, VAL252A, VAL252F, VAL58A, VAL58F, VAL68A, VAL68F, VAL80A, VAL80F
• A-J: ARG82A, ARG82J, GLN84A, GLN84J
• B-C: ALA102C, ALA106C, ALA108C, ALA114C, ALA116C, ALA11C, ALA138C, ALA154B, ALA81C, ARG113C, ARG137C, ASP103B, ASP53B, ASP71B, ASP72B, GLN117C, GLN150B, GLN184C, GLN62B, GLN84C, GLU122B, GLU125B, GLU129B, GLU136C, GLY115C, GLY123B, GLY124B, GLY156B, GLY157B, GLY61B, GLY96B, GLY99B, HIS153B, ILE89C, LEU111C, LEU127B, LEU134C, LEU66B, LEU70B, LEU88C, LEU93B, LYS110C, LYS159B, LYS16C, MET112C, MET118C, PHE105C, PHE133C, PHE155B, PHE158B, PHE95B, PRO101B, PRO101C, PRO140C, PRO149B, PRO15C, PRO67B, PRO94B, SER151B, THR100B, THR130B, THR13C, THR148B, THR63B, THR64B, THR65B, THR69B, THR97B, TRP126B, TYR98B, VAL109C, VAL119C, VAL12C, VAL135C, VAL139C, VAL141C, VAL14C, VAL152B, VAL68B
• B-F: ARG82B, ARG82F, GLN84B, GLN84F
• B-G: ALA190G, ALA250B, ALA250G, ALA251B, ALA251G, ALA35B, ALA35G, ALA38B, ALA38G, ALA39B, ALA39G, ALA78B, ALA78G, ALA81B, ALA81G, ALA83B, ALA83G, ARG43B, ARG43G, ARG82B, ARG82G, ASN57B, ASN57G, ASP225G, ASP240B, ASP240G, ASP34B, ASP34G, ASP71B, ASP71G, ASP72B, ASP72G, CYS79B, CYS79G, GLN243B, GLN243G, GLN245B, GLN245G, GLN60B, GLN60G, GLN62B, GLN62G, GLN84B, GLN84G, GLU189G, GLY211G, GLY228B, GLY228G, GLY244B, GLY244G, GLY56B, GLY56G, GLY61B, GLY61G, HIS144G, HIS224B, HIS224G, HIS76B, HIS76G, ILE210G, ILE248B, ILE248G, ILE73B, ILE73G, LEU188G, LEU221G, LEU223B, LEU223G, LEU227B, LEU227G, LEU40B, LEU40G, LEU41B, LEU41G, LEU55B, LEU55G, LEU59B, LEU59G, MET226B, MET226G, MET242B, MET242G, PHE230B, PHE230G, PHE237G, PHE249B, PHE249G, PHE2B, PHE37B, PHE37G, PRO235G, PRO246B, PRO246G, PRO67B, PRO67G, SER247B, SER247G, SER36B, SER36G, SER54B, SER54G, THR63B, THR63G, THR64B, THR64G, THR69B, THR69G, TYR33B, TYR33G, TYR75B, TYR75G, VAL187G, VAL220G, VAL222B, VAL222G, VAL229B, VAL229G, VAL238G, VAL252B, VAL252G, VAL58B, VAL58G, VAL68B, VAL68G, VAL80B, VAL80G
• C-D: ALA102D, ALA106D, ALA108D, ALA114D, ALA116D, ALA138D, ALA81D, ARG113D, ARG137D, ARG82D, ASP103C, ASP53C, ASP71C, ASP72C, GLN117D, GLN62C, GLN84D, GLU122C, GLU125C, GLU129C, GLU136D, GLY115D, GLY123C, GLY124C, GLY61C, GLY96C, GLY99C, ILE73C, LEU111D, LEU127C, LEU134D, LEU66C, LEU70C, LEU93C, LYS110D, MET112D, PHE105D, PHE133D, PHE95C, PRO101C, PRO101D, PRO140D, PRO67C, PRO94C, THR100C, THR130C, THR63C, THR64C, THR65C, THR69C, THR97C, TRP126C, TYR98C, VAL109D, VAL119D, VAL135D, VAL139D, VAL68C
• C-G: ARG82C, ARG82G, GLN84C, GLN84G
• C-H: ALA250C, ALA250H, ALA251C, ALA251H, ALA35C, ALA35H, ALA38C, ALA38H, ALA39C, ALA39H, ALA78C, ALA78H, ALA81C, ALA81H, ALA83C, ALA83H, ARG234H, ARG43C, ARG43H, ARG82C, ARG82H, ASN57C, ASN57H, ASP225H, ASP240C, ASP240H, ASP34C, ASP34H, ASP71C, ASP71H, ASP72C, ASP72H, CYS79C, CYS79H, GLN243C, GLN243H, GLN245C, GLN245H, GLN60C, GLN60H, GLN62C, GLN62H, GLN84C, GLN84H, GLY228C, GLY228H, GLY232C, GLY232H, GLY244C, GLY244H, GLY56C, GLY56H, GLY61C, GLY61H, HIS224C, HIS224H, HIS76C, HIS76H, ILE248C, ILE248H, ILE73C, ILE73H, LEU223C, LEU223H, LEU227C, LEU227H, LEU40C, LEU40H, LEU41C, LEU55C, LEU55H, LEU59C, LEU59H, MET226C, MET226H, MET242C, MET242H, PHE230C, PHE230H, PHE249C, PHE249H, PHE37C, PHE37H, PRO231C, PRO231H, PRO246C, PRO246H, PRO67C, PRO67H, SER247C, SER247H, SER36C, SER36H, THR63C, THR63H, THR64C, THR64H, THR69C, THR69H, TYR33C, TYR33H, TYR75C, TYR75H, VAL222H, VAL229C, VAL229H, VAL252C, VAL252H, VAL58C, VAL58H, VAL68C, VAL68H, VAL80C, VAL80H
• D-E: ALA102E, ALA106E, ALA108E, ALA114E, ALA116E, ALA11E, ALA138E, ALA154D, ALA81E, ARG113E, ARG137E, ASP103D, ASP53D, ASP71D, ASP72D, GLN117E, GLN150D, GLN184E, GLN62D, GLN84E, GLU122D, GLU125D, GLU129D, GLU136E, GLY115E, GLY123D, GLY124D, GLY61D, GLY96D, GLY99D, HIS153D, ILE89E, LEU111E, LEU127D, LEU134E, LEU66D, LEU70D, LEU88E, LEU93D, LYS110E, LYS16E, MET112E, MET118E, PHE105E, PHE133E, PHE155D, PHE95D, PRO101D, PRO101E, PRO140E, PRO149D, PRO15E, PRO67D, PRO94D, SER151D, THR100D, THR100E, THR130D, THR13E, THR148D, THR63D, THR64D, THR65D, THR69D, THR97D, TRP126D, TYR98D, VAL109E, VAL119E, VAL135E, VAL139E, VAL141E, VAL14E, VAL152D, VAL68D
• D-H: ARG82D, ARG82H, GLN84D, GLN84H
• D-I: ALA250I, ALA251D, ALA251I, ALA35D, ALA35I, ALA38D, ALA38I, ALA39D, ALA39I, ALA78D, ALA78I, ALA81D, ALA81I, ALA83D, ALA83I, ARG43D, ARG43I, ARG82D, ARG82I, ASN57D, ASN57I, ASP240D, ASP240I, ASP34D, ASP34I, ASP71D, ASP71I, ASP72D, ASP72I, CYS79D, CYS79I, GLN243D, GLN243I, GLN245D, GLN245I, GLN60D, GLN60I, GLN62D, GLN62I, GLN84D, GLN84I, GLY228D, GLY228I, GLY232D, GLY232I, GLY244D, GLY244I, GLY56D, GLY56I, GLY61D, GLY61I, HIS224D, HIS224I, HIS76D, HIS76I, ILE248D, ILE248I, ILE73D, ILE73I, LEU223D, LEU223I, LEU227D, LEU227I, LEU40D, LEU40I, LEU41D, LEU55D, LEU55I, LEU59D, LEU59I, MET226D, MET226I, MET242D, MET242I, PHE230D, PHE230I, PHE249D, PHE249I, PHE37D, PHE37I, PRO231D, PRO231I, PRO246D, PRO246I, PRO67D, PRO67I, SER247D, SER247I, SER36D, SER36I, THR63D, THR63I, THR64D, THR64I, THR69D, THR69I, TYR33D, TYR33I, TYR75D, TYR75I, VAL229D, VAL229I, VAL252D, VAL58D, VAL58I, VAL68D, VAL68I, VAL80D, VAL80I
• E-I: ALA143I, ALA175I, ALA190I, ALA196I, ALA212I, ARG82E, ARG82I, ASP174I, CYS216I, GLN84E, GLN84I, GLU122I, GLU189I, GLY146I, GLY209I, HIS144I, ILE186I, ILE208I, ILE210I, LEU171I, LEU188I, LEU203I, PHE2E, THR207I, VAL145I, VAL187I, VAL191I, VAL195I, VAL199I
• E-J: ALA250E, ALA250J, ALA251E, ALA251J, ALA35E, ALA35J, ALA38E, ALA38J, ALA39E, ALA39J, ALA78E, ALA78J, ALA81E, ALA81J, ALA83E, ALA83J, ARG43E, ARG43J, ARG82E, ARG82J, ASN57E, ASN57J, ASP225E, ASP240E, ASP240J, ASP34E, ASP34J, ASP71E, ASP71J, ASP72E, ASP72J, CYS79E, CYS79J, GLN243E, GLN243J, GLN245E, GLN245J, GLN60E, GLN60J, GLN62E, GLN62J, GLN84E, GLN84J, GLY228E, GLY228J, GLY232E, GLY232J, GLY244E, GLY244J, GLY56E, GLY56J, GLY61E, GLY61J, HIS224E, HIS224J, HIS76E, HIS76J, ILE248E, ILE248J, ILE73E, ILE73J, LEU223E, LEU223J, LEU227E, LEU227J, LEU40E, LEU40J, LEU41E, LEU41J, LEU55E, LEU55J, LEU59E, LEU59J, MET226E, MET226J, MET242E, MET242J, PHE230E, PHE230J, PHE249E, PHE249J, PHE37E, PHE37J, PRO231E, PRO231J, PRO246E, PRO246J, PRO67E, PRO67J, SER247E, SER247J, SER36E, SER36J, THR63E, THR63J, THR64E, THR64J, THR69E, THR69J, TYR33E, TYR33J, TYR75E, TYR75J, VAL222E, VAL222J, VAL229E, VAL229J, VAL252J, VAL58E, VAL58J, VAL68E, VAL68J, VAL80E, VAL80J
• F-G: ALA102F, ALA106F, ALA108F, ALA114F, ALA116F, ALA138F, ALA81F, ARG113F, ARG137F, ASP103G, ASP53G, ASP71G, ASP72G, GLN117F, GLN62G, GLN84F, GLU122G, GLU125G, GLU129G, GLU136F, GLY115F, GLY123G, GLY124G, GLY61G, GLY96G, GLY99G, LEU111F, LEU127G, LEU134F, LEU66G, LEU70G, LEU93G, LYS110F, MET112F, PHE105F, PHE133F, PHE95G, PRO101F, PRO101G, PRO140F, PRO67G, PRO94G, THR100G, THR130G, THR63G, THR64G, THR65G, THR69G, THR97G, TRP126G, TYR98G, VAL109F, VAL119F, VAL135F, VAL139F, VAL68G
• F-J: ALA102J, ALA106J, ALA108J, ALA114J, ALA116J, ALA11J, ALA138J, ALA154F, ALA81J, ARG113J, ARG137J, ASP103F, ASP53F, ASP71F, ASP72F, GLN117J, GLN150F, GLN184J, GLN62F, GLN84J, GLU122F, GLU125F, GLU129F, GLU136J, GLY115J, GLY123F, GLY124F, GLY156F, GLY61F, GLY96F, GLY99F, HIS153F, ILE73F, ILE89J, LEU111J, LEU127F, LEU134J, LEU17J, LEU66F, LEU70F, LEU88J, LEU93F, LYS110J, LYS16J, MET112J, MET118J, PHE105J, PHE133J, PHE155F, PHE95F, PRO101F, PRO101J, PRO140J, PRO149F, PRO15J, PRO67F, PRO94F, SER107F, SER151F, THR100F, THR130F, THR13J, THR148F, THR63F, THR64F, THR65F, THR69F, THR97F, TRP126F, TYR98F, VAL109J, VAL119J, VAL12J, VAL135J, VAL139J, VAL141J, VAL14J, VAL152F, VAL68F
• G-H: ALA102G, ALA106G, ALA108G, ALA114G, ALA116G, ALA11G, ALA138G, ALA154H, ALA81G, ARG113G, ARG132G, ARG137G, ASP103H, ASP53H, ASP71H, ASP72H, GLN117G, GLN150H, GLN184G, GLN62H, GLN84G, GLU122H, GLU125H, GLU129H, GLU136G, GLY115G, GLY123H, GLY124H, GLY156H, GLY157H, GLY61H, GLY96H, GLY99H, HIS153H, ILE89G, LEU111G, LEU127H, LEU134G, LEU66H, LEU70H, LEU88G, LEU93H, LYS110G, LYS159H, LYS16G, MET112G, MET118G, PHE105G, PHE133G, PHE155H, PHE158H, PHE95H, PRO101G, PRO101H, PRO140G, PRO149H, PRO15G, PRO67H, PRO94H, SER151H, THR100H, THR130H, THR13G, THR148H, THR63H, THR64H, THR65H, THR69H, THR97H, TRP126H, TYR98H, VAL109G, VAL119G, VAL12G, VAL135G, VAL139G, VAL141G, VAL14G, VAL152H, VAL68H
• H-I: ALA102H, ALA106H, ALA108H, ALA114H, ALA116H, ALA138H, ALA81H, ARG113H, ARG137H, ARG82H, ASP103I, ASP53I, ASP71I, ASP72I, GLN117H, GLN62I, GLN84H, GLU122I, GLU125I, GLU129I, GLU136H, GLY115H, GLY123I, GLY124I, GLY61I, GLY96I, GLY99I, ILE73I, LEU111H, LEU127I, LEU134H, LEU66I, LEU70I, LEU93I, LYS110H, MET112H, PHE105H, PHE133H, PHE95I, PRO101H, PRO101I, PRO140H, PRO67I, PRO94I, SER107I, THR100I, THR130I, THR63I, THR64I, THR65I, THR69I, THR97I, TRP126I, TYR98I, VAL109H, VAL119H, VAL135H, VAL139H, VAL68I
• I-J: ALA102I, ALA106I, ALA108I, ALA114I, ALA116I, ALA11I, ALA138I, ALA154J, ALA81I, ARG113I, ARG137I, ASP103J, ASP53J, ASP71J, ASP72J, GLN117I, GLN150J, GLN184I, GLN62J, GLN84I, GLU122J, GLU125J, GLU129J, GLU136I, GLY115I, GLY123J, GLY124J, GLY156J, GLY157J, GLY61J, GLY96J, GLY99J, HIS153J, ILE89I, LEU111I, LEU127J, LEU134I, LEU66J, LEU70J, LEU88I, LEU93J, LYS110I, LYS159J, LYS16I, MET112I, MET118I, PHE105I, PHE133I, PHE155J, PHE158J, PHE95J, PRO101I, PRO101J, PRO140I, PRO149J, PRO15I, PRO67J, PRO94J, SER107J, SER151J, THR100J, THR130J, THR13I, THR148J, THR63J, THR64J, THR65J, THR69J, THR97J, TRP126J, TYR98J, VAL109I, VAL119I, VAL12I, VAL135I, VAL139I, VAL141I, VAL14I, VAL152J, VAL68J