2GRJ

crystal structure of dephospho-coa kinase (ec 2.7.1.24) (dephosphocoenzyme a kinase) (tm1387) from thermotoga maritima at 2.60 a resolution

• Total interactions analyzed: 28
• Total true interactions: 16
• Strongest Interaction:
  • Chains: E-G
  • Int. Res.: 8
  • Norm. En. per Res.: -3.0213
• 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	-16.2066	4.7378	-114.266	-125.7348	113	5	1	5764	0	75	99
A-C	0.0	0.0	-3.519	-3.519	16	0	0	319	0	15	12
A-F	-10.238	29.2594	-76.0549	-57.0335	33	0	0	2746	2	21	17
A-G	0.0	0.0	-9.6983	-9.6983	34	0	0	1031	0	40	44
B-C	0.0	0.0	-3.7603	-3.7603	12	1	0	282	0	11	13
B-D	0.0	38.0994	-52.907	-14.8076	31	0	0	2056	0	21	23
B-G	0.0	0.0	-0.0975	-0.0975	9	0	0	43	0	9	8
C-D	-32.6439	-7.5567	-109.152	-149.3526	110	5	1	5442	2	73	98
C-F	-16.7666	-29.508	-57.8464	-104.121	51	2	0	3046	0	43	44
D-F	0.0	-0.8695	-0.0444	-0.9139	3	0	0	5	0	2	3
E-F	-14.8167	4.5518	-95.3339	-105.5988	112	7	1	5095	1	75	95
E-G	-8.197	-10.4728	-5.5008	-24.1707	8	1	0	205	2	7	14
E-H	0.0	38.1536	-29.4949	8.6587	31	0	0	1546	0	20	23
F-G	0.0	19.4741	-27.5864	-8.1123	25	1	0	1127	2	19	20
F-H	0.0	4.2227	-0.1389	4.0838	4	0	0	29	0	6	10
G-H	-27.3828	25.0591	-119.879	-122.2027	122	6	1	6542	0	89	109

Interface residues

• A-B: ALA138A, ALA138B, ALA26A, ALA26B, ARG134A, ARG134B, ARG136A, ARG136B, ARG141A, ARG141B, ARG33A, ARG33B, ARG62A, ARG62B, ARG90A, ARG90B, ASN135A, ASN135B, ASN157A, ASN157B, ASN22A, ASN22B, ASN30A, ASN30B, ASN61A, ASN61B, ASN96B, ASP32A, ASP32B, ASP57A, ASP57B, CB9.43614-41.21218, GLU105A, GLU105B, GLU137A, GLU137B, GLU162A, GLU162B, GLU165A, GLU165B, GLU18A, GLU18B, GLU37A, GLU37B, GLU40A, GLU40B, GLU56A, GLU56B, GLU93B, GLY100B, GLY10A, GLY10B, GLY12A, GLY12B, GLY25A, GLY25B, GLY58B, HIS-2A, HIS-2A5, HIS-2B, HIS27A, HIS27B, HIS36A, HIS36B, ILE102B, ILE131A, ILE131B, ILE19A, ILE19B, ILE94B, ILE9A, ILE9B, LEU101A, LEU101B, LEU132A, LEU132B, LEU161A, LEU161B, LEU164A, LEU164B, LEU20A, LEU20B, LYS133A, LYS133B, LYS13A, LYS13B, LYS21A, LYS21B, LYS23A, LYS23B, LYS59A, LYS59B, LYS63A, LYS97A, LYS97B, SER14A, SER14B, SER159A, SER159B, SER99A, SER99B, THR15A, THR15B, THR160A, THR160B, THR98A, THR98B, TRP176A, TRP176B, TYR24A, TYR24B, VAL28A, VAL28B
• A-C: ARG128C, ASN158C, ASP163C, GLU129C, GLU41A, GLU44A, GLU48A, GLU93A, LEU132C, LYS133C, LYS43A, LYS45A, SER127C, SER159C, THR130C, VAL42A
• A-F: ASN75F, ASP57A, GLU44A, GLU44F, GLU48A, GLU48F, GLU56A, GLU74F, GLY51A, GLY51F, GLY52A, GLY52F, GLY58A, LEU46F, LEU49F, LEU55A, LEU81F, LEU82F, LYS43A, LYS45A, LYS45F, LYS59A, LYS64A, LYS77F, LYS78F, PHE50F, SER53A, SER53F, SER72F, VAL47A, VAL47F, VAL54A, VAL54F
• A-G: ARG128A, ARG128G, ARG136A, ARG140A, ARG140G, ARG73G, ASN61A, ASP139A, ASP139G, GLU129G, GLU137A, GLU146G, GLU56A, GLU71A, GLU71G, GLU74G, GLY52A, GLY67A, ILE68A, LEU132A, LEU132G, LEU142G, LYS133A, LYS143G, LYS63A, LYS64A, LYS8G, PHE144G, PHE70A, PHE70G, SER127G, SER53A, SER72G, VAL54A
• B-C: ASP163C, ASP57B, GLU162C, GLU40B, GLU41B, GLU44B, GLY58B, LEU55B, LYS166C, LYS43B, LYS59B, THR160C
• B-D: ALA126D, ALA156D, ARG128D, ARG134D, ASN157D, ASN158D, ASP163D, GLU129D, GLU162D, GLU37B, GLU40B, GLU41B, GLU44B, GLU48B, GLY51B, ILE131D, LEU132D, LEU49B, LEU82B, LEU86B, LYS133D, LYS167D, LYS43B, LYS45B, SER127D, SER159D, THR130D, THR160D, VAL38B, VAL42B, VAL47B
• B-G: ARG140G, ASN75G, ASP139G, GLU71G, LYS23B, SER72G, SER99B, TRP176B, TYR24B
• C-D: ALA138C, ALA138D, ALA26C, ALA26D, ARG134C, ARG134D, ARG136C, ARG136D, ARG141C, ARG141D, ARG33C, ARG33D, ARG62C, ARG62D, ARG90C, ASN135C, ASN135D, ASN157C, ASN157D, ASN22C, ASN22D, ASN30C, ASN30D, ASN61C, ASN61D, ASN96C, ASP163C, ASP32C, ASP32D, ASP57C, ASP57D, GLU105C, GLU105D, GLU137C, GLU137D, GLU162C, GLU162D, GLU165C, GLU165D, GLU18C, GLU18D, GLU37C, GLU37D, GLU40D, GLU56C, GLU56D, GLY100D, GLY10C, GLY10D, GLY12C, GLY12D, GLY25C, GLY25D, GLY58C, GLY58D, HIS-2C, HIS-2D, HIS27C, HIS27D, HIS36C, HIS36D, ILE131C, ILE131D, ILE19C, ILE19D, ILE94C, ILE9C, ILE9D, LEU101C, LEU101D, LEU132C, LEU132D, LEU161C, LEU161D, LEU164C, LEU164D, LEU20C, LEU20D, LYS133C, LYS133D, LYS13C, LYS21C, LYS21D, LYS23C, LYS23D, LYS59C, LYS59D, LYS63C, LYS97C, LYS97D, SER14C, SER14D, SER159C, SER159D, SER99C, SER99D, THR11D, THR130C, THR15C, THR15D, THR160C, THR160D, THR98C, THR98D, TRP176C, TRP176D, TYR24C, TYR24D, VAL28C, VAL28D
• C-F: ALA138C, ALA66C, ARG128C, ARG128F, ARG136C, ARG140C, ARG140F, ARG141C, ARG73C, ARG73F, ASN135C, ASN75C, ASN75F, ASP139C, ASP139F, GLN145F, GLU129C, GLU129F, GLU137C, GLU146F, GLU71C, GLU71F, GLU74F, GLY51C, GLY52C, GLY67C, ILE68C, LEU132C, LEU132F, LEU142C, LEU142F, LEU65C, LEU76F, LYS133C, LYS143C, LYS143F, LYS63C, LYS64C, LYS77F, LYS8F, PHE144C, PHE144F, PHE50C, PHE70C, PHE70F, SER53C, SER72C, SER72F, VAL54C, VAL69C, VAL69F
• D-F: GLU71F, LYS23D, TYR24D
• E-F: ALA138E, ALA138F, ALA26E, ARG134E, ARG134F, ARG136E, ARG136F, ARG141E, ARG141F, ARG33E, ARG33F, ARG62E, ARG62F, ARG90F, ASN135E, ASN135F, ASN157E, ASN157F, ASN22E, ASN22F, ASN30E, ASN30F, ASN61E, ASN61F, ASN96E, ASN96F, ASP32E, ASP32F, ASP57E, ASP57F, GLU105E, GLU105F, GLU137E, GLU137F, GLU162E, GLU162F, GLU165E, GLU165F, GLU18E, GLU18F, GLU37E, GLU37F, GLU40E, GLU56E, GLU56F, GLU93E, GLU93F, GLY100E, GLY10E, GLY10F, GLY12E, GLY12F, GLY25E, GLY25F, GLY58E, GLY58F, HIS-2E, HIS-2F, HIS27E, HIS27F, HIS36E, HIS36F, ILE131E, ILE131F, ILE19E, ILE19F, ILE94E, ILE94F, ILE9E, ILE9F, LEU101E, LEU132E, LEU132F, LEU161E, LEU161F, LEU164E, LEU164F, LEU20E, LYS133E, LYS133F, LYS13F, LYS21E, LYS21F, LYS23E, LYS23F, LYS59E, LYS59F, LYS63E, LYS63F, LYS64E, LYS97E, LYS97F, SER14E, SER14F, SER159E, SER159F, SER99E, SER99F, THR130E, THR130F, THR15E, THR15F, THR160E, THR160F, THR98E, THR98F, TRP176E, TYR24E, TYR24F, VAL28E, VAL28F, VAL60E
• E-G: ASP57E, GLU162G, GLU40E, GLY58E, LYS166G, LYS43E, LYS59E, THR160G
• E-H: ALA126H, ALA156H, ARG128H, ARG134H, ASN157H, ASN158H, ASP163H, GLU129H, GLU162H, GLU37E, GLU40E, GLU41E, GLU44E, GLU48E, GLU93E, ILE131H, LEU55E, LEU82E, LEU86E, LYS133H, LYS166H, LYS167H, LYS43E, LYS45E, SER127H, SER159H, THR130H, THR160H, VAL38E, VAL42E, VAL47E
• F-G: ARG128G, ARG134G, ASN158G, ASP163G, GLU129G, GLU40F, GLU41F, GLU44F, GLU48F, GLU93F, ILE131G, LEU132G, LEU46F, LEU86F, LYS133G, LYS166G, LYS43F, LYS45F, LYS97F, SER127G, SER159G, THR130G, THR160G, VAL42F, VAL47F
• F-H: GLU162H, GLU40F, GLU41F, LYS43F
• G-H: ALA138G, ALA138H, ALA26G, ALA26H, ARG134G, ARG134H, ARG136G, ARG136H, ARG141G, ARG141H, ARG33G, ARG33H, ARG62G, ARG62H, ARG90G, ARG90H, ASN135G, ASN135H, ASN157G, ASN157H, ASN22G, ASN22H, ASN30G, ASN30H, ASN61G, ASN61H, ASN96G, ASN96H, ASP32G, ASP32H, ASP57G, ASP57H, GLU105G, GLU105H, GLU137G, GLU137H, GLU162G, GLU162H, GLU165G, GLU165H, GLU18G, GLU18H, GLU37G, GLU37H, GLU40G, GLU40H, GLU56G, GLU56H, GLU93G, GLU93H, GLY100G, GLY100H, GLY10G, GLY10H, GLY12G, GLY12H, GLY25G, GLY25H, GLY58G, GLY58H, HIS-2G, HIS-2H, HIS27G, HIS27H, HIS36G, HIS36H, ILE102H, ILE131G, ILE131H, ILE19G, ILE19H, ILE34G, ILE34H, ILE94G, ILE94H, ILE95G, ILE9G, ILE9H, LEU101G, LEU101H, LEU132G, LEU132H, LEU161G, LEU161H, LEU164G, LEU164H, LEU20G, LEU55H, LYS133G, LYS133H, LYS13G, LYS13H, LYS21G, LYS21H, LYS23G, LYS23H, LYS43H, LYS59G, LYS59H, LYS63G, LYS63H, LYS97G, LYS97H, SER14G, SER14H, SER159G, SER159H, SER99G, SER99H, THR15G, THR15H, THR160G, THR160H, THR98G, THR98H, TRP176G, TYR24G, TYR24H, VAL28G, VAL28H, VAL29G, VAL60H