3UUS

crystal structure of the datp inhibited e. coli class ia ribonucleotide reductase complex

• Total interactions analyzed: 28
• Total true interactions: 8
• Strongest Interaction:
  • Chains: G-H
  • Int. Res.: 258
  • Norm. En. per Res.: -4.5867
• Hub Node: A(2)

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	-34.7306	0.539	-317.724	-351.9156	167	36	4	13634	4	33	54
A-F	-25.1987	-15.974	-212.871	-254.0437	112	35	10	11246	1	25	18
B-H	-23.6128	-40.5699	-250.977	-315.1596	118	22	10	11715	2	24	21
C-D	-33.6801	-18.3255	-286.106	-338.1115	154	43	0	12963	4	31	49
C-G	-36.5587	-55.6328	-269.046	-361.2375	123	32	11	13428	3	30	21
D-E	-19.0593	-39.0403	-210.967	-269.0667	110	19	9	10964	2	23	20
E-F	-139.6671	-168.4412	-835.904	-1144.0123	260	61	17	33812	12	77	61
G-H	-143.0298	-206.8637	-833.483	-1183.3765	258	58	18	34051	11	76	61

Interface residues

• A-B: ALA239A, ALA239B, ALA243A, ALA243B, ALA273A, ALA273B, ALA288A, ALA288B, ARG160A, ARG160B, ARG220A, ARG220B, ARG251A, ARG251B, ARG269A, ARG269B, ARG298A, ARG298B, ARG329A, ARG329B, ARG331A, ARG331B, ASN159A, ASN159B, ASN238A, ASN238B, ASN328A, ASN328B, ASN450A, ASN450B, ASN453A, ASN453B, ASP235A, ASP235B, ASP451A, ASP451B, ASP497A, ASP497B, CYS278A, CYS278B, CYS292A, CYS292B, GLN158A, GLN158B, GLN221A, GLN221B, GLN250A, GLN250B, GLN286A, GLN286B, GLN294A, GLN294B, GLU272A, GLU272B, GLU326A, GLU326B, GLY113A, GLY113B, GLY214A, GLY214B, GLY265A, GLY265B, GLY270A, GLY270B, GLY271A, GLY271B, GLY277A, GLY277B, GLY295A, GLY295B, GLY296A, GLY296B, GLY299A, GLY327A, GLY327B, HIS275A, HIS275B, HIS284A, HIS284B, HIS332A, HIS332B, ILE237A, ILE237B, ILE244A, ILE244B, ILE268A, ILE268B, ILE279A, ILE279B, ILE500A, ILE500B, LEU234A, LEU234B, LEU264A, LEU264B, LYS114A, LYS114B, LYS246A, LYS246B, LYS283A, LYS283B, LYS290A, LYS290B, PHE274A, PHE274B, PHE281A, PHE281B, PHE285A, PHE285B, PRO218A, PRO218B, PRO267A, PRO267B, PRO280A, PRO280B, PRO499A, PRO499B, SER213A, SER213B, SER233A, SER233B, SER236A, SER236B, SER241A, SER241B, SER242A, SER242B, SER249A, SER249B, SER291A, SER291B, SER293A, SER293B, THR162A, THR162B, THR217A, THR217B, THR219A, THR219B, THR240A, THR240B, THR276A, THR276B, THR287A, THR287B, TYR247A, TYR247B, TYR282A, TYR282B, VAL157A, VAL157B, VAL161A, VAL161B, VAL245A, VAL245B, VAL248A, VAL248B, VAL289A, VAL289B, VAL297A, VAL297B, VAL325A, VAL325B, VAL330A, VAL330B, VAL452A, VAL452B
• A-F: ALA213F, ALA217F, ALA219F, ALA395A, ALA721A, ALA74A, ARG221F, ARG24A, ARG328F, ARG346A, ARG44A, ASN18A, ASN300F, ASN330F, ASN336F, ASN340A, ASN35A, ASN372F, ASP20A, ASP27A, ASP293F, ASP302F, ASP368F, ASP369F, ASP586A, ASP676A, ASP717A, GLN306F, GLN374F, GLN40A, GLN48A, GLN712A, GLN713A, GLU220F, GLU222F, GLU351A, GLU42A, GLU69F, GLY294F, GLY298F, GLY350A, GLY725A, HIS23A, HIS34A, HIS419A, HIS46A, HIS68F, ILE17A, ILE22A, ILE297F, ILE303F, ILE332F, ILE335F, ILE38A, ILE47A, ILE72F, LEU19A, LEU223F, LEU26A, LEU299F, LEU304F, LEU33A, LEU342A, LEU347A, LEU348A, LEU370F, LEU375F, LEU43A, LEU679A, LEU69A, LEU714A, LEU715A, LEU718A, LEU719A, LYS301F, LYS341A, LYS349A, LYS394A, LYS584A, LYS585A, LYS716A, LYS723A, MET296F, MET343A, MET711A, PHE216F, PHE218F, PHE291F, PHE373F, PHE49A, PHE724A, PRO331F, PRO333F, PRO66F, SER295F, SER329F, SER371F, SER37A, SER39A, SER45A, THR337F, THR345A, THR367F, THR720A, TRP334F, TYR307F, TYR344A, TYR722A, TYR77A, VAL36A, VAL396A, VAL41A
• B-H: ALA213H, ALA217H, ALA219H, ALA30B, ALA395B, ALA721B, ALA74B, ARG221H, ARG24B, ARG328H, ARG346B, ARG44B, ASN18B, ASN300H, ASN330H, ASN336H, ASN340B, ASN35B, ASN372H, ASP20B, ASP27B, ASP302H, ASP366H, ASP368H, ASP369H, ASP418B, ASP586B, ASP717B, GLN306H, GLN374H, GLN40B, GLN712B, GLN713B, GLU220H, GLU222H, GLU31B, GLU351B, GLU397B, GLU42B, GLU69H, GLY294H, GLY298H, GLY350B, GLY725B, HIS23B, HIS34B, HIS419B, HIS46B, HIS68H, ILE17B, ILE22B, ILE297H, ILE303H, ILE332H, ILE335H, ILE339B, ILE38B, ILE47B, LEU19B, LEU26B, LEU299H, LEU304H, LEU33B, LEU342B, LEU347B, LEU348B, LEU370H, LEU375H, LEU43B, LEU679B, LEU69B, LEU714B, LEU715B, LEU718B, LEU719B, LYS301H, LYS341B, LYS349B, LYS394B, LYS584B, LYS585B, LYS716B, LYS723B, MET296H, MET343B, MET711B, PHE216H, PHE218H, PHE291H, PHE373H, PHE399B, PHE49B, PHE724B, PRO331H, PRO333H, PRO66H, PRO710B, SER295H, SER329H, SER371H, SER37B, SER39B, SER400B, SER45B, THR337H, THR345B, THR367H, THR589B, THR720B, TRP334H, TYR307H, TYR344B, TYR722B, TYR77B, VAL365H, VAL36B, VAL396B, VAL41B
• C-D: ALA239C, ALA239D, ALA243C, ALA243D, ALA273C, ALA273D, ALA288C, ALA288D, ARG160C, ARG160D, ARG220C, ARG220D, ARG251C, ARG251D, ARG269C, ARG269D, ARG298C, ARG298D, ARG329C, ARG329D, ARG331C, ARG331D, ASN159C, ASN159D, ASN238C, ASN238D, ASN328C, ASN328D, ASN450C, ASN450D, ASN453C, ASN453D, ASP235C, ASP235D, ASP451C, ASP451D, CYS278C, CYS278D, CYS292C, CYS292D, GLN221C, GLN221D, GLN250C, GLN250D, GLN286C, GLN286D, GLN294C, GLN294D, GLU272C, GLU272D, GLU326C, GLU326D, GLY113C, GLY113D, GLY265C, GLY265D, GLY270D, GLY271C, GLY271D, GLY277C, GLY277D, GLY295C, GLY295D, GLY296C, GLY296D, GLY327C, GLY327D, HIS275C, HIS275D, HIS284C, HIS284D, HIS332C, HIS332D, ILE237C, ILE237D, ILE244C, ILE244D, ILE268C, ILE268D, ILE279C, ILE279D, ILE500C, ILE500D, LEU234C, LEU234D, LEU264C, LEU264D, LYS114C, LYS114D, LYS246C, LYS246D, LYS283C, LYS283D, LYS290C, LYS290D, MET112D, PHE274C, PHE274D, PHE281C, PHE281D, PHE285C, PHE285D, PRO218C, PRO218D, PRO267C, PRO267D, PRO280C, PRO280D, SER233C, SER233D, SER236C, SER236D, SER241C, SER241D, SER242C, SER242D, SER249C, SER249D, SER291C, SER291D, SER293C, SER293D, THR162C, THR162D, THR217C, THR217D, THR219C, THR219D, THR240C, THR276C, THR276D, THR287C, THR287D, TYR247C, TYR247D, TYR282C, TYR282D, VAL157C, VAL161C, VAL161D, VAL245C, VAL245D, VAL248C, VAL248D, VAL289C, VAL289D, VAL297C, VAL297D, VAL325C, VAL325D, VAL330C, VAL330D, VAL452C, VAL452D
• C-G: ALA213G, ALA217G, ALA219G, ALA395C, ALA721C, ALA74C, ARG221G, ARG24C, ARG328G, ARG346C, ARG44C, ASN18C, ASN300G, ASN330G, ASN340C, ASN35C, ASN372G, ASP20C, ASP27C, ASP302G, ASP366G, ASP368G, ASP369G, ASP418C, ASP586C, ASP676C, ASP717C, GLN306G, GLN374G, GLN404C, GLN40C, GLN48C, GLN712C, GLN713C, GLU220G, GLU222G, GLU351C, GLU364G, GLU397C, GLU42C, GLU69G, GLY294G, GLY298G, GLY350C, GLY725C, HIS23C, HIS34C, HIS419C, HIS46C, HIS68G, ILE17C, ILE22C, ILE297G, ILE303G, ILE332G, ILE335G, ILE38C, ILE47C, ILE72G, LEU19C, LEU26C, LEU299G, LEU304G, LEU33C, LEU342C, LEU347C, LEU348C, LEU370G, LEU375G, LEU43C, LEU679C, LEU69C, LEU714C, LEU715C, LEU718C, LEU719C, LYS301G, LYS341C, LYS349C, LYS394C, LYS584C, LYS585C, LYS708C, LYS716C, LYS723C, MET296G, MET343C, MET403C, MET711C, PHE216G, PHE218G, PHE373G, PHE399C, PHE49C, PHE724C, PRO331G, PRO333G, PRO66G, PRO710C, SER295G, SER329G, SER363G, SER371G, SER37C, SER39C, SER400C, SER45C, THR337G, THR345C, THR367G, THR589C, THR720C, TRP334G, TRP338G, TYR307G, TYR344C, TYR722C, TYR77C, VAL365G, VAL36C, VAL396C, VAL41C, VAL709C
• D-E: ALA217E, ALA219E, ALA30D, ALA395D, ALA721D, ALA74D, ARG221E, ARG24D, ARG328E, ARG346D, ARG44D, ASN18D, ASN300E, ASN330E, ASN336E, ASN340D, ASN35D, ASN372E, ASP20D, ASP27D, ASP302E, ASP368E, ASP369E, ASP586D, ASP717D, GLN306E, GLN374E, GLN40D, GLN48D, GLN712D, GLN713D, GLU220E, GLU222E, GLU351D, GLU397D, GLU42D, GLU69E, GLY294E, GLY298E, GLY350D, HIS23D, HIS34D, HIS419D, HIS46D, HIS68E, ILE17D, ILE22D, ILE297E, ILE303E, ILE332E, ILE335E, ILE38D, ILE47D, ILE72E, LEU19D, LEU26D, LEU299E, LEU304E, LEU33D, LEU342D, LEU347D, LEU348D, LEU370E, LEU375E, LEU43D, LEU69D, LEU714D, LEU715D, LEU718D, LEU719D, LYS301E, LYS341D, LYS349D, LYS394D, LYS584D, LYS585D, LYS716D, LYS723D, MET296E, MET343D, MET711D, PHE216E, PHE218E, PHE291E, PHE373E, PHE399D, PHE49D, PHE724D, PRO331E, PRO333E, PRO66E, SER295E, SER329E, SER371E, SER37D, SER39D, SER45D, THR337E, THR345D, THR367E, THR720D, TRP334E, TRP338E, TYR307E, TYR344D, TYR722D, TYR77D, VAL36D, VAL396D, VAL41D
• E-F: ALA112E, ALA112F, ALA150E, ALA150F, ALA1E, ALA1F, ALA26E, ALA26F, ALA94E, ALA94F, ARG120E, ARG120F, ARG127E, ARG127F, ARG27E, ARG27F, ARG49E, ARG49F, ARG89E, ARG89F, ASN10E, ASN10F, ASN143E, ASN143F, ASN178E, ASN178F, ASN24E, ASN24F, ASN92E, ASN92F, ASP11E, ASP11F, ASP132E, ASP132F, ASP138E, ASP138F, ASP139E, ASP139F, ASP158E, ASP158F, ASP29E, ASP29F, ASP84E, ASP84F, GLN12E, GLN12F, GLN147E, GLN147F, GLN21E, GLN21F, GLN30E, GLN30F, GLN31E, GLN31F, GLN43E, GLN43F, GLN7E, GLN7F, GLN87E, GLN87F, GLU103E, GLU103F, GLU105E, GLU105F, GLU109E, GLU109F, GLU115E, GLU115F, GLU151E, GLU151F, GLU159E, GLU159F, GLU162E, GLU162F, GLU37E, GLU37F, GLU41E, GLU41F, GLU51E, GLU51F, GLY152E, GLY152F, GLY171E, GLY171F, GLY179E, GLY179F, GLY88E, GLY88F, HIS118E, HIS118F, HIS124E, HIS124F, HIS168E, HIS168F, HIS175E, HIS175F, ILE117E, ILE117F, ILE126E, ILE126F, ILE140E, ILE140F, ILE146E, ILE146F, ILE153E, ILE153F, ILE161E, ILE161F, ILE40E, ILE40F, ILE86E, ILE86F, ILE99E, ILE99F, LEU13E, LEU13F, LEU160E, LEU160F, LEU169E, LEU169F, LEU170E, LEU170F, LEU39E, LEU39F, LEU44E, LEU44F, LEU82E, LEU82F, LEU83E, LEU95E, LEU95F, LEU96E, LEU96F, LEU98E, LEU98F, LYS148E, LYS180E, LYS180F, LYS38E, LYS38F, LYS42E, LYS42F, LYS78E, LYS78F, LYS9E, LYS9F, MET163E, MET163F, PHE113E, PHE113F, PHE137E, PHE137F, PHE36E, PHE36F, PHE46E, PHE46F, PHE47E, PHE47F, PHE5E, PHE5F, PRO102E, PRO102F, PRO133E, PRO133F, PRO22E, PRO22F, PRO50E, PRO50F, PRO91E, PRO91F, PRO97E, PRO97F, SER114E, SER114F, SER119E, SER119F, SER121E, SER121F, SER134E, SER134F, SER154E, SER154F, SER155E, SER155F, SER165E, SER165F, SER45E, SER45F, SER6E, SER6F, SER85E, SER85F, SER90E, SER90F, THR106E, THR106F, THR110E, THR110F, THR116E, THR116F, THR123E, THR123F, THR142E, THR142F, THR164E, THR164F, THR174E, THR174F, THR176E, THR176F, THR181E, THR181F, THR3E, THR3F, THR4E, THR4F, THR81E, THR81F, THR8E, THR8F, TRP107E, TRP107F, TRP111E, TRP111F, TRP167E, TRP167F, TRP48E, TRP48F, TYR122E, TYR122F, TYR156E, TYR156F, TYR157E, TYR157F, TYR166E, TYR166F, TYR28E, TYR28F, TYR2E, TYR2F, VAL108E, VAL108F, VAL135E, VAL135F, VAL136E, VAL136F, VAL141E, VAL141F, VAL177E, VAL177F, VAL182E, VAL182F, VAL184E, VAL184F, VAL23E, VAL23F, VAL25E, VAL25F, VAL93E, VAL93F
• G-H: ALA112G, ALA112H, ALA150G, ALA150H, ALA1G, ALA1H, ALA26G, ALA26H, ALA94G, ALA94H, ARG120G, ARG120H, ARG127G, ARG127H, ARG27G, ARG27H, ARG49G, ARG49H, ARG89G, ARG89H, ASN10G, ASN10H, ASN143G, ASN143H, ASN178G, ASN178H, ASN24G, ASN24H, ASN92G, ASN92H, ASP11G, ASP11H, ASP132G, ASP132H, ASP138G, ASP138H, ASP139G, ASP139H, ASP158G, ASP158H, ASP29G, ASP29H, ASP84G, ASP84H, GLN12G, GLN12H, GLN147G, GLN147H, GLN21G, GLN21H, GLN30G, GLN30H, GLN31G, GLN31H, GLN43G, GLN43H, GLN7G, GLN7H, GLN87G, GLN87H, GLU103G, GLU103H, GLU105G, GLU105H, GLU109G, GLU109H, GLU115G, GLU115H, GLU151G, GLU151H, GLU159G, GLU159H, GLU162G, GLU162H, GLU37G, GLU37H, GLU41G, GLU41H, GLU51G, GLU51H, GLY152G, GLY152H, GLY171G, GLY171H, GLY179G, GLY179H, GLY88G, GLY88H, HIS118G, HIS118H, HIS124G, HIS124H, HIS168G, HIS168H, HIS175G, HIS175H, ILE117G, ILE117H, ILE126G, ILE126H, ILE140G, ILE140H, ILE146G, ILE146H, ILE153G, ILE153H, ILE161G, ILE161H, ILE40G, ILE40H, ILE86G, ILE86H, ILE99G, ILE99H, LEU13G, LEU13H, LEU160G, LEU160H, LEU169G, LEU169H, LEU170G, LEU170H, LEU39G, LEU39H, LEU44G, LEU44H, LEU82G, LEU82H, LEU83G, LEU83H, LEU95G, LEU95H, LEU96G, LEU96H, LEU98G, LEU98H, LYS180G, LYS180H, LYS38G, LYS38H, LYS42G, LYS42H, LYS78G, LYS78H, LYS9G, LYS9H, MET163G, MET163H, PHE113G, PHE113H, PHE137G, PHE137H, PHE36G, PHE36H, PHE46G, PHE46H, PHE47G, PHE47H, PHE5G, PHE5H, PRO102G, PRO102H, PRO133G, PRO133H, PRO22G, PRO22H, PRO50G, PRO50H, PRO91G, PRO91H, PRO97G, PRO97H, SER114G, SER114H, SER119G, SER119H, SER121G, SER121H, SER134G, SER134H, SER154G, SER154H, SER155G, SER155H, SER165G, SER165H, SER45G, SER45H, SER6G, SER6H, SER85G, SER85H, SER90G, SER90H, THR106G, THR106H, THR110G, THR110H, THR116G, THR116H, THR123G, THR123H, THR142G, THR142H, THR164G, THR164H, THR174G, THR174H, THR176G, THR176H, THR3G, THR3H, THR4G, THR4H, THR81G, THR81H, THR8G, THR8H, TRP107G, TRP107H, TRP111G, TRP111H, TRP167G, TRP167H, TRP48G, TRP48H, TYR122G, TYR122H, TYR156G, TYR156H, TYR157G, TYR157H, TYR166G, TYR166H, TYR28G, TYR28H, TYR2G, TYR2H, VAL108G, VAL108H, VAL135G, VAL135H, VAL136G, VAL136H, VAL141G, VAL141H, VAL177G, VAL177H, VAL182G, VAL182H, VAL184G, VAL184H, VAL23G, VAL23H, VAL25G, VAL25H, VAL93G, VAL93H