1SB3

structure of 4-hydroxybenzoyl-coa reductase from thauera aromatica

• Total interactions analyzed: 15
• Total true interactions: 10
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 181
  • Norm. En. per Res.: -4.5287
• 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	-55.9474	-89.8401	-374.205	-519.9925	154	14	6	15526	5	66	45
A-C	-129.2808	-73.4052	-617.004	-819.69	181	26	15	24164	9	44	54
A-D	-135.9329	9.4155	-443.416	-569.9334	211	20	5	19092	8	83	75
A-F	-11.7256	-0.5037	-54.578	-66.8073	43	1	1	2655	0	7	3
B-C	-103.9552	-87.0301	-322.941	-513.9263	122	19	2	13001	8	35	32
C-D	-11.7467	-0.5654	-52.7008	-65.0129	43	1	1	2606	0	7	2
C-F	-9.647	-17.303	-71.9611	-98.9111	29	8	3	3016	0	12	15
D-E	-56.121	-91.0128	-368.73	-515.8638	154	14	6	15522	5	66	46
D-F	-129.3085	-73.1797	-611.585	-814.0731	180	26	13	24015	9	44	54
E-F	-103.6361	-87.0256	-323.732	-514.3936	122	16	2	13054	8	35	33

Interface residues

• A-B: ALA102B, ALA116A, ALA121A, ALA230B, ALA236B, ALA311B, ALA764A, ARG101A, ARG107B, ARG121B, ARG132B, ARG226B, ARG228B, ARG270A, ARG275A, ARG296B, ARG305B, ARG307B, ARG314B, ARG41B, ARG42B, ARG43A, ARG46A, ARG685A, ARG695A, ARG757A, ASN126B, ASN135B, ASN2B, ASN683A, ASN690A, ASP103A, ASP112A, ASP229B, ASP232B, ASP318B, ASP633A, ASP682A, ASP693A, ASP6B, ASP756A, ASP763A, CYS122B, GLN127B, GLN319B, GLU113A, GLU117A, GLU129B, GLU276A, GLU277A, GLU634A, GLU677A, GLU678A, GLU701A, GLU760A, GLU766A, GLY102A, GLY103B, GLY134B, GLY136B, GLY301B, GLY43B, GLY637A, GLY672A, GLY684A, GLY689A, HIS106B, HIS147B, HIS46B, HIS49A, HIS688A, ILE227B, ILE280A, ILE299B, ILE312B, ILE3B, ILE44A, ILE635A, ILE691A, ILE699A, ILE758A, LEU120A, LEU193A, LEU235B, LEU272A, LEU309B, LEU310B, LEU45A, LEU4B, LEU675A, LEU692A, LEU753A, LEU761A, LEU762A, LYS118A, LYS145B, LYS224B, LYS303B, LYS315B, LYS638A, MET1B, MET671A, MET686A, PHE124B, PHE233B, PHE279A, PRO104B, PRO352A, PRO38B, PRO48A, PRO697A, PRO752A, PRO755A, SER128B, SER133B, SER223B, SER313B, SER47A, SER676A, SER702A, SER754A, THR115A, THR123B, THR274A, THR297B, THR298B, THR300B, THR5B, THR636A, THR640A, THR679A, THR698A, THR759A, TRP130B, TRP131B, TRP668A, TYR100A, TYR137B, TYR304B, TYR681A, TYR694A, VAL105A, VAL114A, VAL189A, VAL225B, VAL231B, VAL308B, VAL316B, VAL41A, VAL639A, VAL680A, VAL687A, VAL696A, VAL700A
• A-C: ALA128C, ALA129C, ALA131C, ALA28A, ALA32A, ALA35A, ALA48C, ALA641A, ALA658A, ALA80C, ALA90C, ALA91C, ARG123C, ARG136C, ARG14A, ARG248A, ARG270A, ARG275A, ARG285A, ARG29C, ARG358A, ARG695A, ASN133C, ASN187A, ASN21C, ASN655A, ASN690A, ASP124C, ASP19A, ASP33A, ASP42C, ASP480A, ASP693A, ASP704A, CYS100C, CYS103C, CYS135C, CYS137C, CYS41C, CYS46C, GLN273A, GLN39C, GLN483A, GLN662A, GLN664A, GLN673A, GLN82C, GLN89C, GLN99C, GLU113A, GLU192A, GLU22A, GLU276A, GLU277A, GLU30C, GLU45C, GLU660A, GLU677A, GLU701A, GLU706A, GLU77C, GLU94C, GLY101C, GLY132C, GLY139C, GLY20A, GLY242A, GLY243A, GLY244A, GLY26A, GLY33C, GLY36C, GLY40C, GLY43C, GLY44C, GLY47C, GLY482A, GLY484A, GLY661A, GLY665A, GLY666A, GLY670A, GLY672A, GLY689A, GLY83C, GLY97C, HIS188A, HIS190A, HIS642A, HIS93C, ILE108C, ILE126C, ILE143C, ILE144C, ILE34A, ILE481A, ILE691A, ILE699A, ILE705A, ILE709A, LEU130C, LEU134C, LEU17A, LEU193A, LEU241A, LEU25C, LEU272A, LEU34C, LEU657A, LEU692A, LEU729A, LEU79C, LEU85C, LEU88C, LEU96C, LYS127C, LYS142C, LYS145C, LYS23A, LYS27A, LYS29A, LYS38C, LYS643A, LYS95C, MET107C, MET191A, MET357A, MET669A, MET671A, PHE102C, PHE240A, PHE245A, PHE279A, PHE92C, PRO105C, PRO16A, PRO656A, PRO697A, PRO703A, SER146C, SER676A, SER702A, SER78C, SER86C, THR104C, THR138C, THR15A, THR212A, THR25A, THR274A, THR278A, THR31A, THR35C, THR37C, THR487A, THR640A, THR663A, THR698A, THR75C, THR81C, THR84C, THR98C, TRP668A, TYR140C, TYR30A, TYR694A, VAL114A, VAL141C, VAL147C, VAL186A, VAL189A, VAL18A, VAL21A, VAL24A, VAL644A, VAL659A, VAL667A, VAL696A, VAL700A, VAL707A, VAL76C
• A-D: ALA224A, ALA224D, ALA232A, ALA232D, ALA35A, ALA35D, ALA460A, ALA460D, ALA512A, ALA512D, ALA584A, ALA584D, ALA585A, ALA585D, ARG204A, ARG204D, ARG233A, ARG233D, ARG235A, ARG235D, ARG500A, ARG500D, ARG503A, ARG503D, ARG505A, ARG505D, ASN463A, ASN463D, ASP19A, ASP19D, ASP201A, ASP201D, ASP205A, ASP205D, ASP230A, ASP230D, ASP38A, ASP38D, ASP467A, ASP467D, ASP469A, ASP469D, ASP510A, ASP510D, ASP517A, ASP517D, ASP588A, ASP588D, GLN579A, GLN579D, GLU199A, GLU199D, GLU22A, GLU22D, GLU457A, GLU457D, GLU564A, GLU564D, GLY20A, GLY20D, GLY267A, GLY267D, GLY456A, GLY456D, GLY470A, GLY470D, GLY471A, GLY471D, GLY477A, GLY477D, GLY590A, GLY590D, GLY596A, GLY596D, HIS220A, HIS220D, HIS459A, HIS459D, ILE234A, ILE234D, ILE237A, ILE472A, ILE472D, ILE504A, ILE504D, ILE507A, ILE507D, ILE592A, ILE592D, LEU17A, LEU17D, LEU207A, LEU207D, LEU209A, LEU209D, LEU221A, LEU221D, LEU464A, LEU464D, LEU466A, LEU466D, LEU474A, LEU474D, LEU475A, LEU475D, LEU513A, LEU513D, LYS23A, LYS23D, LYS266A, LYS266D, LYS27A, LYS27D, LYS29A, LYS29D, LYS465A, LYS465D, LYS516A, LYS516D, LYS583A, LYS583D, LYS595A, LYS595D, MET206A, MET206D, MET229A, MET229D, MET586A, MET586D, PHE240A, PHE240D, PHE468A, PHE468D, PHE578A, PHE578D, PRO202A, PRO202D, PRO216A, PRO216D, PRO37A, PRO37D, PRO458A, PRO458D, PRO515A, PRO515D, SER231A, SER231D, SER502A, SER502D, SER508A, SER508D, SER511A, SER511D, SER589A, SER589D, THR208A, THR208D, THR25A, THR25D, THR268A, THR268D, THR455A, THR455D, THR461A, THR461D, THR473A, THR473D, THR476A, THR476D, THR514A, THR514D, THR591A, THR591D, THR593A, THR593D, THR597A, THR597D, THR599A, THR599D, TRP454A, TRP454D, TYR200A, TYR200D, TYR217A, TYR217D, TYR218A, TYR218D, VAL18A, VAL18D, VAL203A, VAL203D, VAL219A, VAL219D, VAL21A, VAL21D, VAL236A, VAL236D, VAL24A, VAL24D, VAL462A, VAL462D, VAL506A, VAL506D, VAL543A, VAL543D, VAL582A, VAL582D, VAL587A, VAL587D, VAL594A, VAL594D
• A-F: ALA109A, ALA110A, ALA262A, ALA265A, ALA39A, ALA70A, ALA80F, ALA90F, ARG12F, ARG204A, ASP112A, ASP201A, ASP38A, GLN82F, GLN89F, GLU199A, GLU77F, GLU94F, GLY11F, GLY267A, GLY33F, GLY83F, HIS93F, ILE111A, ILE69A, LEU34F, LEU40A, LEU85F, LYS264A, LYS266A, PRO202A, PRO37A, SER78F, SER86F, THR268A, THR35F, THR81F, THR84F, TYR200A, VAL203A, VAL269A, VAL32F, VAL41A
• B-C: ALA102B, ALA108B, ALA109B, ALA110B, ALA110C, ALA113C, ALA128C, ALA129C, ALA131C, ALA230B, ALA32B, ALA49B, ALA60C, ALA65C, ALA69C, ALA80B, ARG107B, ARG11B, ARG121B, ARG226B, ARG228B, ARG29C, ARG41B, ARG42B, ARG56C, ARG58C, ARG6C, ARG8B, ASN126B, ASN133C, ASN21C, ASN2B, ASN39B, ASN3C, ASP20C, ASP229B, ASP26C, ASP35B, ASP42C, ASP52B, ASP55C, ASP6B, CYS41C, CYS46C, CYS49C, CYS61C, GLN39C, GLN67C, GLU125C, GLU30C, GLU45C, GLU79B, GLU83B, GLU99B, GLY103B, GLY106C, GLY132C, GLY31B, GLY33B, GLY40C, GLY43C, GLY44C, GLY47C, GLY55B, GLY70C, HIS106B, HIS10B, HIS66C, ILE126C, ILE3B, LEU114C, LEU130C, LEU134C, LEU23C, LEU24C, LEU25C, LEU30B, LEU36B, LEU37B, LEU40B, LEU4B, LEU50B, LEU52C, LEU53B, LEU59C, LEU5C, LEU64C, LYS117C, LYS127C, LYS2C, LYS71C, MET109C, MET1B, MET1C, MET22C, PHE233B, PHE7B, PRO104B, PRO19C, PRO38B, PRO47B, PRO57C, SER128B, SER62C, THR105B, THR111B, THR31C, THR34B, THR50C, THR54B, THR5B, THR63C, THR77B, THR9B, TYR140C, TYR27C, VAL18C, VAL231B, VAL51B, VAL51C, VAL53C, VAL68C
• C-D: ALA109D, ALA110D, ALA262D, ALA265D, ALA39D, ALA70D, ALA80C, ALA90C, ARG12C, ARG204D, ASN10C, ASP112D, ASP201D, ASP38D, GLN82C, GLN89C, GLU199D, GLU77C, GLU94C, GLY11C, GLY267D, GLY33C, GLY83C, HIS93C, ILE111D, ILE69D, LEU34C, LEU40D, LEU85C, LYS264D, LYS266D, PRO202D, PRO37D, SER78C, THR268D, THR35C, THR81C, THR84C, TYR200D, VAL203D, VAL269D, VAL32C, VAL41D
• C-F: ALA13C, ALA13F, ARG14C, ARG14F, ARG6C, ARG6F, ASN3C, ASN3F, ASP16C, ASP16F, GLU15C, GLU15F, ILE4C, ILE4F, LEU17C, LEU17F, LEU5C, LEU5F, LYS2C, LYS2F, MET1C, MET1F, PRO19C, PRO19F, THR31C, THR31F, TYR27F, VAL18C, VAL18F
• D-E: ALA102E, ALA116D, ALA121D, ALA230E, ALA236E, ALA311E, ALA641D, ALA764D, ARG101D, ARG107E, ARG121E, ARG132E, ARG226E, ARG228E, ARG270D, ARG275D, ARG296E, ARG305E, ARG307E, ARG314E, ARG41E, ARG42E, ARG43D, ARG46D, ARG685D, ARG695D, ARG757D, ASN126E, ASN135E, ASN2E, ASN683D, ASN690D, ASP103D, ASP112D, ASP229E, ASP232E, ASP318E, ASP633D, ASP682D, ASP693D, ASP6E, ASP756D, ASP763D, CYS122E, GLN127E, GLN319E, GLU113D, GLU117D, GLU129E, GLU276D, GLU277D, GLU634D, GLU677D, GLU678D, GLU701D, GLU760D, GLU766D, GLY102D, GLY103E, GLY134E, GLY136E, GLY301E, GLY43E, GLY637D, GLY672D, GLY684D, GLY689D, HIS106E, HIS147E, HIS46E, HIS49D, HIS688D, ILE227E, ILE280D, ILE299E, ILE312E, ILE3E, ILE44D, ILE635D, ILE691D, ILE699D, ILE758D, LEU120D, LEU193D, LEU235E, LEU272D, LEU310E, LEU45D, LEU4E, LEU675D, LEU692D, LEU753D, LEU761D, LEU762D, LYS118D, LYS145E, LYS224E, LYS303E, LYS315E, LYS638D, MET1E, MET671D, MET686D, PHE124E, PHE233E, PHE279D, PRO104E, PRO352D, PRO38E, PRO48D, PRO697D, PRO752D, PRO755D, SER128E, SER133E, SER223E, SER313E, SER47D, SER676D, SER702D, SER754D, THR115D, THR123E, THR274D, THR297E, THR298E, THR300E, THR5E, THR636D, THR640D, THR679D, THR698D, THR759D, TRP130E, TRP131E, TRP668D, TYR100D, TYR137E, TYR304E, TYR681D, TYR694D, VAL105D, VAL114D, VAL189D, VAL225E, VAL231E, VAL308E, VAL316E, VAL41D, VAL639D, VAL680D, VAL687D, VAL696D, VAL700D
• D-F: ALA128F, ALA129F, ALA131F, ALA28D, ALA32D, ALA35D, ALA48F, ALA641D, ALA658D, ALA80F, ALA90F, ALA91F, ARG123F, ARG136F, ARG14D, ARG248D, ARG270D, ARG275D, ARG285D, ARG29F, ARG358D, ARG695D, ASN133F, ASN187D, ASN21F, ASN655D, ASN690D, ASP124F, ASP19D, ASP33D, ASP42F, ASP480D, ASP693D, ASP704D, CYS100F, CYS103F, CYS135F, CYS137F, CYS41F, CYS46F, GLN273D, GLN39F, GLN483D, GLN662D, GLN664D, GLN673D, GLN82F, GLN89F, GLN99F, GLU113D, GLU192D, GLU22D, GLU276D, GLU277D, GLU30F, GLU45F, GLU660D, GLU677D, GLU701D, GLU706D, GLU77F, GLU94F, GLY101F, GLY132F, GLY139F, GLY20D, GLY242D, GLY243D, GLY244D, GLY26D, GLY33F, GLY36F, GLY40F, GLY43F, GLY44F, GLY47F, GLY482D, GLY484D, GLY661D, GLY665D, GLY666D, GLY670D, GLY672D, GLY689D, GLY83F, GLY97F, HIS188D, HIS190D, HIS642D, HIS93F, ILE108F, ILE126F, ILE143F, ILE144F, ILE34D, ILE481D, ILE691D, ILE699D, ILE705D, ILE709D, LEU130F, LEU134F, LEU17D, LEU193D, LEU241D, LEU25F, LEU272D, LEU34F, LEU657D, LEU692D, LEU729D, LEU79F, LEU85F, LEU88F, LEU96F, LYS127F, LYS142F, LYS145F, LYS23D, LYS27D, LYS29D, LYS38F, LYS643D, LYS95F, MET107F, MET191D, MET357D, MET669D, MET671D, PHE102F, PHE240D, PHE245D, PHE279D, PHE92F, PRO105F, PRO16D, PRO656D, PRO697D, PRO703D, SER146F, SER676D, SER702D, SER78F, SER86F, THR104F, THR138F, THR15D, THR212D, THR25D, THR274D, THR278D, THR31D, THR35F, THR37F, THR487D, THR663D, THR698D, THR75F, THR81F, THR84F, THR98F, TRP668D, TYR140F, TYR30D, TYR694D, VAL114D, VAL141F, VAL147F, VAL186D, VAL189D, VAL18D, VAL21D, VAL24D, VAL644D, VAL659D, VAL667D, VAL696D, VAL700D, VAL707D, VAL76F
• E-F: ALA102E, ALA108E, ALA109E, ALA110E, ALA110F, ALA113F, ALA128F, ALA129F, ALA131F, ALA230E, ALA32E, ALA49E, ALA60F, ALA65F, ALA69F, ALA80E, ARG107E, ARG11E, ARG121E, ARG226E, ARG228E, ARG29F, ARG41E, ARG42E, ARG56F, ARG58F, ARG6F, ARG8E, ASN126E, ASN133F, ASN21F, ASN2E, ASN39E, ASN3F, ASP20F, ASP229E, ASP26F, ASP35E, ASP42F, ASP52E, ASP55F, ASP6E, CYS41F, CYS46F, CYS49F, CYS61F, GLN39F, GLN67F, GLU125F, GLU30F, GLU45F, GLU79E, GLU83E, GLU99E, GLY103E, GLY106F, GLY132F, GLY31E, GLY33E, GLY40F, GLY43F, GLY44F, GLY47F, GLY55E, GLY70F, HIS106E, HIS10E, HIS66F, ILE126F, ILE3E, LEU114F, LEU130F, LEU134F, LEU23F, LEU24F, LEU25F, LEU30E, LEU36E, LEU37E, LEU40E, LEU4E, LEU50E, LEU52F, LEU53E, LEU59F, LEU5F, LEU64F, LYS117F, LYS127F, LYS2F, LYS71F, MET109F, MET1E, MET1F, MET22F, PHE233E, PHE7E, PRO104E, PRO19F, PRO38E, PRO47E, PRO57F, SER128E, SER62F, THR105E, THR111E, THR31F, THR34E, THR50F, THR54E, THR5E, THR63F, THR77E, THR9E, TYR140F, TYR27F, VAL18F, VAL231E, VAL51E, VAL51F, VAL53F, VAL68F