3OTP

crystal structure of the degp dodecamer with a model substrate

• Total interactions analyzed: 66
• Total true interactions: 23
• Strongest Interaction:
  • Chains: A-G
  • Int. Res.: 88
  • Norm. En. per Res.: -3.6249
• Hub Node: A(7)

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	-26.0313	-10.0048	-286.124	-322.1601	111	16	6	11651	1	14	14
A-C	-40.1586	-7.9065	-274.274	-322.3391	111	16	7	11507	2	15	16
A-D	0.0	0.0	-1.1514	-1.1514	7	0	0	135	0	1	1
A-E	-10.8793	0.0	-124.073	-134.9523	53	4	8	5426	0	2	2
A-G	-102.6113	0.0	-216.378	-318.9893	88	22	14	8469	0	0	0
A-H	0.0	0.0	-0.0833	-0.0833	4	0	0	32	0	0	0
A-K	0.0	0.0	-1.1026	-1.1026	9	0	0	199	0	0	0
B-C	-26.4528	-14.7404	-269.101	-310.2942	114	9	6	11244	2	15	15
B-D	0.0	0.0	-85.0207	-85.0207	50	0	7	4045	0	2	2
B-H	-72.2011	0.0	-222.377	-294.5781	92	19	15	8691	0	0	0
B-I	0.0	0.0	-0.2701	-0.2701	8	0	0	61	0	3	0
C-G	0.0	0.0	-0.069	-0.069	4	0	0	30	0	0	0
C-I	-101.9222	14.0189	-252.671	-340.5742	100	25	16	9732	0	4	4
D-E	-41.8537	-13.6547	-278.577	-334.0855	109	18	7	11518	2	16	16
D-F	-42.9728	-7.7841	-271.69	-322.4469	112	20	7	11599	2	15	16
D-H	0.0	0.0	-2.6038	-2.6038	10	0	0	333	0	0	0
D-J	-84.5509	0.0	-208.223	-292.7739	90	21	14	8252	0	0	0
D-K	0.0	0.0	-0.1243	-0.1243	5	0	0	41	0	0	0
E-F	-20.8573	-13.7211	-259.651	-294.2293	114	11	6	11048	2	15	14
E-K	-94.3206	0.0	-216.811	-311.1316	88	24	14	8511	0	0	0
E-L	0.0	0.0	-0.0682	-0.0682	4	0	0	28	0	0	0
F-J	0.0	0.0	-0.0991	-0.0991	4	0	0	36	0	0	0
F-L	-89.5525	0.0	-215.832	-305.3845	90	18	14	8452	0	0	0

Interface residues

• A-B: ALA153B, ALA157B, ALA166A, ALA16A, ALA184B, ALA203A, ALA203B, ALA204A, ALA230A, ALA230B, ALA277B, ALA284B, ALA9A, ARG121A, ARG159B, ARG187B, ARG207A, ARG286B, ASN169A, ASN206A, ASN209A, ASN216B, ASN218B, ASN235A, ASN235B, ASN273B, ASP119A, ASP124A, ASP162B, ASP202A, ASP202B, ASP232A, ASP232B, ASP283B, GLN10A, GLN116A, GLN11A, GLN200B, GLN285B, GLU175A, GLU20A, GLU220B, GLU275B, GLY120A, GLY161B, GLY168A, GLY172A, GLY174A, GLY180A, GLY180B, GLY189B, GLY219B, GLY233A, GLY233B, GLY234A, GLY234B, GLY237A, GLY237B, GLY239B, ILE167A, ILE181B, ILE205A, ILE222B, ILE228A, ILE236A, ILE236B, ILE238B, LEU117A, LEU158B, LEU15A, LEU173A, LEU185B, LEU190B, LEU19A, LEU217A, LEU217B, LEU229B, LEU272B, LEU276B, LYS122A, LYS145A, LYS151B, LYS278B, MET12A, MET18A, MET23A, PHE123A, PHE171A, PHE240B, PRO13A, PRO13B, PRO170A, PRO17A, PRO231B, SER118A, SER14A, SER179A, SER183B, SER188B, SER274B, SER28A, THR164A, THR176A, THR178A, THR201B, TYR163A, TYR163B, VAL160B, VAL165A, VAL177A, VAL182B
• A-C: ALA153A, ALA157A, ALA166C, ALA16C, ALA184A, ALA203A, ALA203C, ALA204C, ALA230A, ALA230C, ALA277A, ALA284A, ARG121C, ARG159A, ARG187A, ARG207C, ARG286A, ASN169C, ASN206C, ASN209C, ASN216A, ASN218A, ASN235A, ASN235C, ASN273A, ASP119C, ASP162A, ASP202A, ASP202C, ASP232A, ASP232C, ASP283A, GLN116C, GLN11C, GLN200A, GLN285A, GLU175C, GLU20C, GLU220A, GLU275A, GLY120C, GLY161A, GLY168C, GLY172C, GLY174C, GLY180A, GLY180C, GLY189A, GLY219A, GLY233A, GLY233C, GLY234A, GLY234C, GLY237A, GLY237C, GLY239A, ILE167C, ILE181A, ILE205C, ILE222A, ILE228C, ILE236A, ILE236C, ILE238A, LEU117C, LEU158A, LEU15C, LEU173C, LEU185A, LEU190A, LEU19C, LEU217A, LEU217C, LEU229A, LEU272A, LEU276A, LYS114C, LYS122C, LYS145C, LYS21C, LYS278A, MET12C, MET18C, MET23C, PHE123C, PHE171C, PHE198A, PHE240A, PRO13A, PRO13C, PRO170C, PRO17C, PRO231A, PRO231C, SER118C, SER14C, SER179A, SER179C, SER183A, SER188A, SER274A, THR164C, THR176C, THR178C, THR201A, TYR163A, TYR163C, VAL160A, VAL165C, VAL177C, VAL182A
• A-D: GLN82A, GLN82D, LYS114D, LYS122D, LYS83A, LYS83D, SER430A
• A-E: ALA277E, ALA279E, ALA306E, ALA410A, ALA433A, ARG343E, ARG438A, ASN273E, ASN411A, ASN435A, ASP308E, ASP344E, ASP440A, GLN292E, GLN412A, GLN413A, GLN448A, GLU271E, GLU275E, GLY269E, GLY307E, GLY345E, GLY400A, ILE436A, ILE443A, LEU272E, LEU276E, LEU294E, LEU432A, LEU434A, LEU445A, LEU446A, LYS278E, LYS281E, LYS305E, MET268E, MET280E, MET447A, PHE289E, PRO295E, PRO429A, SER274E, SER291E, SER430A, SER441A, THR270E, THR442A, TYR444A, VAL282E, VAL290E, VAL293E, VAL424A, VAL431A
• A-G: ALA192A, ALA210A, ALA227A, ALA230A, ALA288A, ALA299A, ALA31G, ALA322A, ALA323A, ALA326A, ALA32G, ARG207A, ARG262A, ARG325A, ASN103A, ASN169A, ASN191A, ASN194A, ASN206A, ASN209A, ASN225A, ASP135A, ASP232A, GLN292A, GLN327A, GLN57G, GLU193A, GLU196A, GLU264A, GLU271A, GLY189A, GLY208A, GLY211A, GLY212A, GLY233A, GLY234A, GLY239A, GLY263A, GLY266A, GLY269A, GLY329A, GLY54G, GLY88A, HIS105A, ILE205A, ILE228A, ILE236A, ILE238A, ILE267A, ILE310A, ILE318A, ILE55G, ILE58G, LEU190A, LEU229A, LEU265A, LEU294A, LEU313A, LEU324A, LEU337A, LEU339A, LEU352A, LEU354A, LEU56G, LEU87A, MET268A, PHE171A, PHE198A, PHE240A, PHE289A, PHE321A, PRO170A, PRO231A, SER291A, SER297A, SER30G, SER320A, SER357A, SER89A, THR226A, THR270A, TRP28G, TYR195A, VAL106A, VAL290A, VAL293A, VAL29G, VAL328A
• A-H: LEU173A, PHE171A, TRP28H, VAL29H
• A-K: ARG438A, GLY400A, GLY54K, ILE399A, ILE443A, ILE55K, LEU445A, LEU446A, TYR444A
• B-C: ALA153C, ALA157C, ALA166B, ALA16B, ALA184C, ALA203B, ALA203C, ALA204B, ALA230B, ALA230C, ALA277C, ALA284C, ARG121B, ARG159C, ARG187C, ARG207B, ARG286C, ASN169B, ASN206B, ASN209B, ASN216C, ASN218C, ASN235B, ASN235C, ASN273C, ASP119B, ASP124B, ASP162C, ASP202B, ASP202C, ASP232B, ASP232C, ASP283C, GLN116B, GLN11B, GLN200C, GLN285C, GLU175B, GLU20B, GLU220C, GLU275C, GLY120B, GLY161C, GLY168B, GLY172B, GLY174B, GLY180B, GLY180C, GLY189C, GLY219C, GLY233B, GLY233C, GLY234B, GLY234C, GLY237B, GLY237C, GLY239C, ILE167B, ILE181C, ILE205B, ILE222C, ILE228B, ILE236B, ILE236C, ILE238C, LEU117B, LEU158C, LEU15B, LEU15C, LEU173B, LEU185C, LEU190C, LEU19B, LEU217B, LEU217C, LEU229C, LEU272C, LEU276C, LYS114B, LYS122B, LYS145B, LYS21B, LYS278C, MET12B, MET18B, MET18C, MET23B, PHE123B, PHE171B, PHE240C, PRO13B, PRO13C, PRO170B, PRO17B, PRO231B, PRO231C, SER118B, SER14B, SER179B, SER179C, SER183C, SER188C, SER274C, SER28B, THR164B, THR176B, THR178B, THR201C, TYR163B, TYR163C, VAL160C, VAL165B, VAL177B, VAL182C
• B-D: ALA277B, ALA279B, ALA306B, ALA410D, ALA433D, ARG438D, ASN273B, ASN411D, ASN435D, ASP308B, ASP344B, ASP440D, GLN292B, GLN412D, GLN413D, GLN448D, GLU271B, GLU275B, GLY269B, GLY307B, GLY400D, ILE436D, ILE443D, LEU272B, LEU276B, LEU294B, LEU432D, LEU434D, LEU445D, LEU446D, LYS278B, LYS281B, LYS305B, MET268B, MET280B, MET447D, PHE289B, PRO295B, PRO429D, SER274B, SER291B, SER430D, SER441D, THR270B, THR442D, TYR444D, VAL282B, VAL290B, VAL293B, VAL431D
• B-H: ALA192B, ALA210B, ALA227B, ALA230B, ALA288B, ALA299B, ALA31H, ALA322B, ALA323B, ALA326B, ALA32H, ARG207B, ARG262B, ARG325B, ASN103B, ASN169B, ASN191B, ASN194B, ASN206B, ASN209B, ASN225B, ASN360B, ASP135B, ASP232B, GLN292B, GLN327B, GLN359B, GLN57H, GLU193B, GLU196B, GLU264B, GLU271B, GLY189B, GLY208B, GLY211B, GLY212B, GLY233B, GLY234B, GLY239B, GLY263B, GLY266B, GLY269B, GLY329B, GLY54H, GLY88B, HIS105B, ILE205B, ILE228B, ILE236B, ILE238B, ILE267B, ILE310B, ILE318B, ILE55H, ILE58H, LEU190B, LEU229B, LEU265B, LEU294B, LEU313B, LEU324B, LEU337B, LEU339B, LEU352B, LEU354B, LEU56H, LEU87B, MET268B, PHE171B, PHE198B, PHE240B, PHE289B, PHE321B, PRO170B, PRO231B, SER291B, SER297B, SER298B, SER30H, SER320B, SER357B, SER358B, SER89B, THR226B, THR270B, TRP28H, TYR195B, VAL106B, VAL290B, VAL293B, VAL29H, VAL328B
• B-I: ASP52I, GLN116B, LEU173B, LYS122B, PHE171B, THR51I, TRP28I, VAL29I
• C-G: LEU173C, PHE171C, TRP28G, VAL29G
• C-I: ALA192C, ALA210C, ALA227C, ALA230C, ALA288C, ALA299C, ALA31I, ALA322C, ALA323C, ALA326C, ALA32I, ARG207C, ARG262C, ARG286C, ARG325C, ASN103C, ASN169C, ASN191C, ASN194C, ASN206C, ASN209C, ASN225C, ASN273C, ASP135C, ASP232C, ASP52I, GLN285C, GLN292C, GLN327C, GLN57I, GLU193C, GLU196C, GLU264C, GLU271C, GLU275C, GLY189C, GLY208C, GLY211C, GLY212C, GLY233C, GLY234C, GLY239C, GLY263C, GLY266C, GLY269C, GLY329C, GLY49I, GLY54I, GLY88C, HIS105C, ILE205C, ILE228C, ILE236C, ILE238C, ILE267C, ILE310C, ILE318C, ILE55I, ILE58I, LEU190C, LEU229C, LEU265C, LEU272C, LEU276C, LEU294C, LEU313C, LEU324C, LEU337C, LEU339C, LEU352C, LEU354C, LEU56I, LEU87C, MET268C, PHE171C, PHE198C, PHE240C, PHE289C, PHE321C, PRO170C, PRO231C, SER274C, SER291C, SER297C, SER30I, SER320C, SER357C, SER50I, SER89C, THR226C, THR270C, THR51I, TRP28I, TYR195C, TYR53I, VAL106C, VAL290C, VAL293C, VAL29I, VAL328C
• D-E: ALA153E, ALA157E, ALA166D, ALA16D, ALA184E, ALA203D, ALA203E, ALA204D, ALA230D, ALA230E, ALA277E, ALA284E, ARG121D, ARG159E, ARG187E, ARG207D, ARG286E, ASN169D, ASN206D, ASN209D, ASN216E, ASN218E, ASN235D, ASN235E, ASN273E, ASP119D, ASP162E, ASP202D, ASP202E, ASP232D, ASP232E, ASP283E, GLN116D, GLN11D, GLN200E, GLN285E, GLU175D, GLU20D, GLU220E, GLU275E, GLY120D, GLY161E, GLY168D, GLY172D, GLY174D, GLY180D, GLY180E, GLY189E, GLY219E, GLY233D, GLY233E, GLY234D, GLY234E, GLY237D, GLY237E, GLY239E, ILE167D, ILE181E, ILE205D, ILE222E, ILE228D, ILE236D, ILE236E, ILE238E, LEU117D, LEU158E, LEU15D, LEU15E, LEU173D, LEU185E, LEU190E, LEU19D, LEU217D, LEU217E, LEU229E, LEU272E, LEU276E, LYS114D, LYS122D, LYS145D, LYS21D, LYS278E, MET12D, MET18D, MET23D, PHE123D, PHE171D, PHE240E, PRO13D, PRO13E, PRO170D, PRO17D, PRO231E, SER118D, SER14D, SER179D, SER183E, SER188E, SER274E, THR164D, THR176D, THR178D, THR201E, TYR163D, TYR163E, VAL160E, VAL165D, VAL177D, VAL182E
• D-F: ALA153D, ALA157D, ALA166F, ALA16F, ALA184D, ALA203D, ALA203F, ALA204F, ALA230D, ALA230F, ALA277D, ALA284D, ARG121F, ARG159D, ARG187D, ARG207F, ARG286D, ASN143F, ASN169F, ASN206F, ASN209F, ASN216D, ASN218D, ASN235D, ASN235F, ASN273D, ASP119F, ASP162D, ASP202D, ASP202F, ASP232D, ASP232F, ASP283D, GLN116F, GLN11F, GLN200D, GLN285D, GLU175F, GLU20F, GLU220D, GLU275D, GLY120F, GLY161D, GLY168F, GLY172F, GLY174F, GLY180D, GLY180F, GLY189D, GLY219D, GLY233D, GLY233F, GLY234D, GLY234F, GLY237D, GLY237F, GLY239D, ILE167F, ILE181D, ILE205F, ILE222D, ILE228F, ILE236D, ILE236F, ILE238D, LEU117F, LEU158D, LEU15F, LEU173F, LEU185D, LEU190D, LEU19F, LEU217D, LEU217F, LEU229D, LEU272D, LEU276D, LYS114F, LYS122F, LYS145F, LYS21F, LYS278D, MET12F, MET18F, MET23F, PHE123F, PHE171F, PHE198D, PHE240D, PRO13D, PRO13F, PRO170F, PRO17F, PRO231D, PRO231F, SER118F, SER14F, SER179D, SER179F, SER183D, SER188D, SER274D, THR164F, THR176F, THR178F, THR201D, TYR163D, TYR163F, VAL160D, VAL165F, VAL177F, VAL182D
• D-H: ARG438D, GLN398D, GLY400D, GLY54H, ILE399D, ILE443D, ILE55H, LEU445D, LEU446D, TYR444D
• D-J: ALA192D, ALA210D, ALA227D, ALA230D, ALA288D, ALA299D, ALA31J, ALA322D, ALA323D, ALA326D, ALA32J, ARG207D, ARG262D, ARG325D, ASN103D, ASN169D, ASN191D, ASN194D, ASN206D, ASN209D, ASN225D, ASP135D, ASP232D, GLN292D, GLN327D, GLN356D, GLN57J, GLU193D, GLU196D, GLU264D, GLU271D, GLY189D, GLY208D, GLY211D, GLY212D, GLY233D, GLY234D, GLY239D, GLY263D, GLY266D, GLY269D, GLY329D, GLY54J, GLY88D, HIS105D, ILE205D, ILE228D, ILE236D, ILE238D, ILE267D, ILE310D, ILE318D, ILE55J, ILE58J, LEU190D, LEU229D, LEU265D, LEU294D, LEU313D, LEU324D, LEU337D, LEU339D, LEU352D, LEU354D, LEU56J, LEU87D, MET268D, PHE171D, PHE198D, PHE240D, PHE289D, PHE321D, PRO170D, PRO231D, SER188D, SER291D, SER297D, SER30J, SER320D, SER357D, SER89D, THR226D, THR270D, TRP28J, TYR195D, VAL106D, VAL290D, VAL293D, VAL29J, VAL328D
• D-K: ARG207D, LEU173D, PHE171D, TRP28K, VAL29K
• E-F: ALA153F, ALA157F, ALA166E, ALA16E, ALA184F, ALA203E, ALA203F, ALA204E, ALA230E, ALA230F, ALA277F, ALA284F, ARG121E, ARG159F, ARG187F, ARG207E, ARG286F, ASN169E, ASN206E, ASN209E, ASN216F, ASN218F, ASN235E, ASN235F, ASN273F, ASP119E, ASP162F, ASP202E, ASP202F, ASP232E, ASP232F, ASP283F, GLN116E, GLN11E, GLN200F, GLN285F, GLU175E, GLU20E, GLU220F, GLU275F, GLY120E, GLY161F, GLY168E, GLY172E, GLY174E, GLY180E, GLY180F, GLY189F, GLY219F, GLY233E, GLY233F, GLY234E, GLY234F, GLY237E, GLY237F, GLY239F, ILE167E, ILE181F, ILE205E, ILE222F, ILE228E, ILE236E, ILE236F, ILE238F, LEU117E, LEU158F, LEU15E, LEU15F, LEU173E, LEU185F, LEU190F, LEU19E, LEU217E, LEU217F, LEU229F, LEU272F, LEU276F, LYS114E, LYS122E, LYS145E, LYS21E, LYS278F, MET12E, MET18E, MET18F, MET23E, PHE123E, PHE171E, PHE240F, PRO13E, PRO13F, PRO170E, PRO17E, PRO231E, PRO231F, SER118E, SER14E, SER179E, SER179F, SER183F, SER188F, SER274F, SER28E, THR164E, THR176E, THR178E, THR201F, TYR163E, TYR163F, VAL160F, VAL165E, VAL177E, VAL182F, VAL215F
• E-K: ALA192E, ALA210E, ALA227E, ALA230E, ALA288E, ALA299E, ALA31K, ALA322E, ALA323E, ALA326E, ALA32K, ARG207E, ARG325E, ASN103E, ASN169E, ASN191E, ASN194E, ASN206E, ASN209E, ASN225E, ASP135E, ASP232E, GLN292E, GLN327E, GLN57K, GLU193E, GLU196E, GLU264E, GLU271E, GLY189E, GLY208E, GLY211E, GLY212E, GLY233E, GLY234E, GLY239E, GLY263E, GLY266E, GLY269E, GLY329E, GLY54K, GLY88E, HIS105E, ILE205E, ILE228E, ILE236E, ILE238E, ILE267E, ILE310E, ILE318E, ILE55K, ILE58K, LEU190E, LEU229E, LEU265E, LEU294E, LEU313E, LEU324E, LEU337E, LEU339E, LEU352E, LEU354E, LEU56K, LEU87E, MET268E, PHE171E, PHE198E, PHE240E, PHE289E, PHE321E, PRO170E, PRO231E, SER291E, SER297E, SER298E, SER30K, SER320E, SER357E, SER89E, THR226E, THR270E, TRP28K, TYR195E, VAL106E, VAL290E, VAL293E, VAL29K, VAL328E
• E-L: LEU173E, PHE171E, TRP28L, VAL29L
• F-J: LEU173F, PHE171F, TRP28J, VAL29J
• F-L: ALA192F, ALA210F, ALA227F, ALA230F, ALA288F, ALA299F, ALA31L, ALA322F, ALA323F, ALA326F, ALA32L, ARG207F, ARG262F, ARG325F, ASN103F, ASN169F, ASN191F, ASN194F, ASN206F, ASN209F, ASN225F, ASP135F, ASP232F, GLN292F, GLN327F, GLN355F, GLN356F, GLN57L, GLU193F, GLU196F, GLU264F, GLU271F, GLY189F, GLY208F, GLY211F, GLY212F, GLY233F, GLY234F, GLY239F, GLY263F, GLY266F, GLY269F, GLY329F, GLY54L, GLY88F, HIS105F, ILE205F, ILE228F, ILE236F, ILE238F, ILE267F, ILE310F, ILE318F, ILE55L, ILE58L, LEU190F, LEU229F, LEU265F, LEU294F, LEU313F, LEU324F, LEU337F, LEU339F, LEU352F, LEU354F, LEU56L, LEU87F, MET268F, PHE171F, PHE198F, PHE240F, PHE289F, PHE321F, PRO170F, PRO231F, SER291F, SER297F, SER30L, SER320F, SER357F, SER89F, THR226F, THR270F, TRP28L, TYR195F, VAL106F, VAL290F, VAL293F, VAL29L, VAL328F