3BF1

type iii pantothenate kinase from thermotoga maritima complexed with pantothenate and adp

• Total interactions analyzed: 15
• Total true interactions: 15
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 199
  • Norm. En. per Res.: -4.2431
• Hub Node: A(5)

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	-146.9715	-38.2334	-637.49	-822.6949	197	25	31	25878	4	30	34
A-C	0.0	0.0	-0.011	-0.011	8	0	0	6	0	2	1
A-D	-24.1534	-23.2065	-138.623	-185.9829	68	7	0	5704	1	25	20
A-E	0.0	0.0	-4.2358	-4.2358	17	0	0	520	0	4	3
A-F	-36.7722	-14.4604	-135.461	-186.6937	66	4	0	5429	0	25	19
B-C	-20.9047	-1.3763	-134.291	-156.572	68	4	0	5533	0	27	20
B-D	0.0	0.0	-2.4941	-2.4941	16	0	0	360	0	4	3
B-E	-21.4716	-5.3977	-130.249	-157.1183	66	5	0	5298	0	25	21
B-F	0.0	0.0	-0.0101	-0.0101	4	0	0	2	0	2	1
C-D	-146.3406	-42.2822	-655.75	-844.3727	199	29	33	26272	5	30	36
C-E	-28.217	-9.0714	-128.518	-165.8064	67	10	0	5355	0	26	19
C-F	0.0	0.0	-5.5578	-5.5578	17	0	0	575	0	4	3
D-E	0.0	0.0	-0.0006	-0.0006	2	0	0	2	0	1	1
D-F	-39.5746	-7.9877	-131.093	-178.6554	67	9	0	5445	0	23	21
E-F	-125.5918	-31.2929	-628.852	-785.7367	197	31	32	25526	5	30	35

Interface residues

• A-B: ALA104A, ALA104B, ALA129A, ALA129B, ALA144A, ALA144B, ALA161A, ALA161B, ALA171A, ALA171B, ALA194A, ALA194B, ARG106A, ARG106B, ARG158A, ARG158B, ARG184A, ARG184B, ARG201A, ARG201B, ASN182A, ASN182B, ASN189A, ASN189B, ASN67A, ASN67B, ASN95A, ASN95B, ASN98A, ASN98B, ASN9A, ASN9B, ASP105A, ASP105B, ASP133A, ASP133B, ASP172A, ASP178A, ASP178B, GLN66A, GLN66B, GLU101A, GLU101B, GLU141A, GLU141B, GLU180A, GLU180B, GLU181A, GLU181B, GLU196A, GLU196B, GLU204A, GLU204B, GLY103A, GLY103B, GLY142A, GLY142B, GLY143A, GLY143B, GLY148A, GLY148B, GLY159A, GLY159B, GLY176A, GLY176B, GLY186A, GLY186B, GLY190A, GLY190B, GLY197A, GLY197B, GLY200A, GLY200B, GLY207A, GLY8A, GLY8B, HIS154A, HIS154B, ILE122A, ILE122B, ILE145A, ILE145B, ILE183A, ILE183B, ILE198A, ILE198B, ILE199A, ILE199B, ILE202A, ILE202B, LEU134A, LEU134B, LEU146A, LEU146B, LEU156A, LEU156B, LEU163A, LEU163B, LEU185A, LEU185B, LEU195A, LEU195B, LEU209B, LYS162A, LYS162B, LYS177A, LYS177B, LYS203A, LYS203B, LYS86B, LYS97A, LYS97B, MET151A, MET151B, MET152A, MET152B, PHE149A, PHE149B, PHE150A, PHE150B, PHE157A, PHE157B, PHE173A, PHE173B, PRO147A, PRO147B, PRO164A, PRO164B, PRO64A, PRO64B, PRO99A, PRO99B, SER100A, SER100B, SER139A, SER139B, SER155A, SER155B, SER191A, SER191B, SER61A, SER61B, THR10A, THR10B, THR128A, THR128B, THR130A, THR130B, THR131A, THR131B, THR160A, THR160B, THR179A, THR179B, THR30A, THR30B, THR65A, THR65B, TRP94A, TRP94B, TYR140A, TYR140B, TYR193A, TYR193B, TYR206A, TYR206B, VAL102A, VAL102B, VAL132A, VAL132B, VAL135A, VAL135B, VAL136A, VAL136B, VAL153A, VAL153B, VAL166A, VAL166B, VAL174A, VAL174B, VAL175A, VAL175B, VAL187A, VAL187B, VAL188A, VAL188B, VAL192A, VAL192B, VAL205A, VAL205B, VAL62A, VAL62B, VAL63A, VAL63B, VAL7B, VAL96A, VAL96B
• A-C: ASN98A, ASN98C, GLU101A, GLU101C, GLY159A, GLY159C, PHE33A, PHE33C
• A-D: ARG158D, ARG24D, ARG25D, ARG27D, ARG72A, ASN67A, ASN9D, ASP37A, GLN217D, GLN34A, GLN34D, GLN66A, GLU167D, GLU36A, GLU38A, GLU38D, GLY216D, GLY31A, GLY31D, GLY48D, HIS11D, HIS154D, HIS42A, HIS42D, HIS44A, HIS44D, ILE220D, LEU165D, LEU28D, LEU39A, LEU39D, LEU43A, LEU43D, LEU46D, LEU47D, LYS219D, LYS76A, MET51A, PHE14D, PHE150D, PHE157D, PHE33A, PHE40A, PHE40D, PHE73A, PRO45A, PRO45D, PRO64A, SER12D, SER29D, SER41A, SER41D, THR10D, THR128D, THR30D, THR35A, THR65A, THR68A, TRP26D, TYR77A, VAL13D, VAL153D, VAL166D, VAL168D, VAL32A, VAL32D, VAL63A, VAL69A
• A-E: ALA161A, ALA161E, ARG158A, ARG158E, GLY159A, LEU163A, LEU163E, LEU165A, LEU165E, LYS162A, LYS162E, PHE157A, PHE157E, PRO164A, PRO164E, THR160A, THR160E
• A-F: ARG158A, ARG24A, ARG25A, ARG27A, ARG72F, ASN67F, ASN9A, ASP37F, GLN217A, GLN34A, GLN34F, GLN66F, GLU167A, GLU36F, GLU38A, GLU38F, GLY216A, GLY31A, GLY31F, GLY48A, HIS11A, HIS154A, HIS42A, HIS42F, HIS44A, HIS44F, ILE220A, LEU165A, LEU28A, LEU39A, LEU39F, LEU43A, LEU43F, LEU46A, LEU47A, LYS219A, LYS76F, PHE14A, PHE150A, PHE157A, PHE33F, PHE40A, PHE40F, PRO45A, PRO45F, PRO64F, SER12A, SER29A, SER41A, SER41F, THR10A, THR128A, THR30A, THR35F, THR65F, THR68F, TRP26A, TYR77F, VAL13A, VAL153A, VAL166A, VAL168A, VAL32A, VAL32F, VAL63F, VAL69F
• B-C: ARG158B, ARG24B, ARG25B, ARG27B, ARG72C, ASN67C, ASN9B, ASP37C, GLN217B, GLN34B, GLN34C, GLN66C, GLU167B, GLU36C, GLU38B, GLU38C, GLY216B, GLY31B, GLY31C, GLY48B, HIS11B, HIS154B, HIS42B, HIS42C, HIS44B, HIS44C, ILE220B, LEU165B, LEU28B, LEU39B, LEU39C, LEU43B, LEU43C, LEU46B, LEU47B, LYS219B, LYS76C, MET51C, PHE14B, PHE150B, PHE157B, PHE33C, PHE40B, PHE40C, PHE73C, PRO45B, PRO45C, PRO64C, SER12B, SER29B, SER41B, SER41C, THR10B, THR128B, THR30B, THR35C, THR65C, THR68C, TRP26B, TYR77C, VAL13B, VAL153B, VAL166B, VAL168B, VAL32B, VAL32C, VAL63C, VAL69C
• B-D: ALA161B, ALA161D, ARG158B, ARG158D, LEU163B, LEU163D, LEU165B, LEU165D, LYS162B, LYS162D, PHE157B, PHE157D, PRO164B, PRO164D, THR160B, THR160D
• B-E: ARG158E, ARG24E, ARG25E, ARG27E, ARG72B, ASN67B, ASN9E, ASP37B, GLN217E, GLN34B, GLN34E, GLN66B, GLU167E, GLU232E, GLU36B, GLU38B, GLU38E, GLY216E, GLY31B, GLY31E, HIS11E, HIS154E, HIS42B, HIS42E, HIS44B, HIS44E, ILE220E, LEU165E, LEU28E, LEU39B, LEU43B, LEU43E, LEU46E, LEU47E, LYS219E, LYS76B, MET51B, PHE14E, PHE150E, PHE157E, PHE33B, PHE40B, PHE40E, PRO45B, PRO45E, PRO64B, SER12E, SER29E, SER41B, SER41E, THR10E, THR128E, THR30E, THR35B, THR65B, THR68B, TRP26E, TYR77B, VAL13E, VAL153E, VAL166E, VAL168E, VAL32B, VAL32E, VAL63B, VAL69B
• B-F: GLU101B, GLU101F, GLY159B, PHE33F
• C-D: ALA104C, ALA104D, ALA129C, ALA129D, ALA144C, ALA144D, ALA161C, ALA161D, ALA171C, ALA171D, ALA194C, ALA194D, ARG106C, ARG106D, ARG158C, ARG158D, ARG184C, ARG184D, ARG201C, ARG201D, ASN182C, ASN182D, ASN189C, ASN189D, ASN67C, ASN67D, ASN95C, ASN95D, ASN98C, ASN98D, ASN9C, ASN9D, ASP105C, ASP105D, ASP133C, ASP133D, ASP172C, ASP172D, ASP178C, ASP178D, GLN66C, GLN66D, GLU101C, GLU101D, GLU141C, GLU141D, GLU180C, GLU180D, GLU181C, GLU181D, GLU196C, GLU196D, GLU204C, GLU204D, GLY103C, GLY103D, GLY142C, GLY142D, GLY143C, GLY143D, GLY148C, GLY148D, GLY159C, GLY159D, GLY176C, GLY176D, GLY186C, GLY186D, GLY190C, GLY190D, GLY197C, GLY197D, GLY200C, GLY200D, GLY8C, GLY8D, HIS154C, HIS154D, ILE122C, ILE122D, ILE145C, ILE145D, ILE183C, ILE183D, ILE198C, ILE198D, ILE199C, ILE199D, ILE202C, ILE202D, LEU134C, LEU134D, LEU146C, LEU146D, LEU156C, LEU156D, LEU163C, LEU163D, LEU185C, LEU185D, LEU195C, LEU195D, LYS162C, LYS162D, LYS177C, LYS177D, LYS203C, LYS203D, LYS86C, LYS97C, LYS97D, MET151C, MET151D, MET152C, MET152D, MET224C, PHE149C, PHE149D, PHE150C, PHE150D, PHE157C, PHE157D, PHE173C, PHE173D, PRO147C, PRO147D, PRO164C, PRO164D, PRO170C, PRO64C, PRO64D, PRO99C, PRO99D, SER100C, SER100D, SER139C, SER139D, SER155C, SER155D, SER191C, SER191D, SER61C, SER61D, THR10C, THR10D, THR128C, THR128D, THR130C, THR130D, THR131C, THR131D, THR160C, THR160D, THR179C, THR179D, THR30C, THR30D, THR65C, THR65D, TRP94C, TRP94D, TYR140C, TYR140D, TYR193C, TYR193D, TYR206C, TYR206D, VAL102C, VAL102D, VAL132C, VAL132D, VAL135C, VAL135D, VAL136C, VAL136D, VAL153C, VAL153D, VAL166C, VAL166D, VAL174C, VAL174D, VAL175C, VAL175D, VAL187C, VAL187D, VAL188C, VAL188D, VAL192C, VAL192D, VAL205C, VAL205D, VAL32C, VAL62C, VAL62D, VAL63C, VAL63D, VAL7D, VAL96C, VAL96D
• C-E: ARG158C, ARG24C, ARG25C, ARG27C, ARG72E, ASN67E, ASN9C, ASP37E, GLN217C, GLN34C, GLN34E, GLN66E, GLU167C, GLU36E, GLU38C, GLU38E, GLY216C, GLY31C, GLY31E, GLY48C, HIS11C, HIS154C, HIS42C, HIS42E, HIS44C, HIS44E, ILE220C, LEU165C, LEU28C, LEU39C, LEU39E, LEU43C, LEU43E, LEU46C, LEU47C, LYS219C, LYS76E, MET51E, PHE14C, PHE150C, PHE157C, PHE33E, PHE40C, PHE40E, PRO45C, PRO45E, PRO64E, SER12C, SER29C, SER41C, SER41E, THR10C, THR128C, THR30C, THR35E, THR65E, THR68E, TRP26C, TYR77E, VAL13C, VAL153C, VAL166C, VAL168C, VAL32C, VAL32E, VAL63E, VAL69E
• C-F: ALA161C, ALA161F, ARG158C, ARG158F, GLY159F, LEU163C, LEU163F, LEU165C, LEU165F, LYS162C, LYS162F, PHE157C, PHE157F, PRO164C, PRO164F, THR160C, THR160F
• D-E: GLY159E, PHE33D
• D-F: ARG158F, ARG24F, ARG25F, ARG27F, ARG72D, ASN67D, ASN9F, ASP37D, GLN217F, GLN34D, GLN34F, GLN66D, GLU167F, GLU36D, GLU38D, GLU38F, GLY216F, GLY31D, GLY31F, GLY48F, HIS11F, HIS154F, HIS42D, HIS42F, HIS44D, HIS44F, ILE220F, LEU165F, LEU28F, LEU39D, LEU39F, LEU43D, LEU43F, LEU46F, LEU47F, LYS219F, LYS76D, PHE14F, PHE150F, PHE157F, PHE33D, PHE40D, PHE40F, PHE73D, PRO45D, PRO45F, PRO64D, SER12F, SER29F, SER41D, SER41F, THR10F, THR128F, THR30F, THR35D, THR65D, THR68D, TRP26F, TYR77D, VAL13F, VAL153F, VAL166F, VAL168F, VAL32D, VAL32F, VAL63D, VAL69D
• E-F: ALA104E, ALA104F, ALA129E, ALA129F, ALA144E, ALA144F, ALA161E, ALA161F, ALA171E, ALA171F, ALA194E, ALA194F, ARG106E, ARG106F, ARG158E, ARG158F, ARG184E, ARG184F, ARG201E, ARG201F, ASN182E, ASN182F, ASN189E, ASN189F, ASN67E, ASN67F, ASN95E, ASN95F, ASN98E, ASN98F, ASN9E, ASN9F, ASP105E, ASP105F, ASP133E, ASP133F, ASP172E, ASP172F, ASP178E, ASP178F, GLN66E, GLN66F, GLU101E, GLU101F, GLU141E, GLU141F, GLU180E, GLU180F, GLU181E, GLU181F, GLU196E, GLU196F, GLU204E, GLU204F, GLY103E, GLY103F, GLY142E, GLY142F, GLY143E, GLY143F, GLY148E, GLY148F, GLY159E, GLY159F, GLY176E, GLY176F, GLY186E, GLY186F, GLY190E, GLY190F, GLY197E, GLY197F, GLY200E, GLY200F, GLY207E, GLY8E, GLY8F, HIS154E, HIS154F, ILE122E, ILE122F, ILE145E, ILE145F, ILE183E, ILE183F, ILE198E, ILE198F, ILE199E, ILE199F, ILE202E, ILE202F, LEU134E, LEU134F, LEU146E, LEU146F, LEU156E, LEU156F, LEU163E, LEU163F, LEU185E, LEU185F, LEU195E, LEU195F, LYS162E, LYS162F, LYS177E, LYS177F, LYS203E, LYS203F, LYS93F, LYS97E, LYS97F, MET151E, MET151F, MET152E, MET152F, PHE149E, PHE149F, PHE150E, PHE150F, PHE157E, PHE157F, PHE173E, PHE173F, PRO147E, PRO147F, PRO164E, PRO164F, PRO64E, PRO64F, PRO99E, PRO99F, SER100E, SER100F, SER139E, SER139F, SER155E, SER155F, SER191E, SER191F, SER61E, SER61F, THR10E, THR10F, THR128E, THR128F, THR130E, THR130F, THR131E, THR131F, THR160E, THR160F, THR179E, THR179F, THR30E, THR30F, THR65E, THR65F, TRP94E, TRP94F, TYR140E, TYR140F, TYR193E, TYR193F, TYR206E, TYR206F, VAL102E, VAL102F, VAL132E, VAL132F, VAL135E, VAL135F, VAL136E, VAL136F, VAL153E, VAL153F, VAL166E, VAL166F, VAL174E, VAL174F, VAL175E, VAL175F, VAL187E, VAL187F, VAL188E, VAL188F, VAL192E, VAL192F, VAL205E, VAL205F, VAL62E, VAL62F, VAL63E, VAL63F, VAL7F, VAL96E, VAL96F