2GD4

crystal structure of the antithrombin-s195a factor xa-pentasaccharide complex

• Total interactions analyzed: 15
• Total true interactions: 5
• Strongest Interaction:
  • Chains: H-I
  • Int. Res.: 127
  • Norm. En. per Res.: -4.3203
• Hub Node: I(1)

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
L-H	-16.0675	-17.172	533.311	500.0715	82	35	3	9214	1	20	17
H-I	-109.3459	-81.7986	-357.531	-548.6755	127	33	3	13701	7	37	36
I-C	0.0	8.7833	-10.6442	-1.8609	19	0	0	440	0	4	12
A-B	-16.6598	-13.4437	514.27	484.1665	80	30	3	9228	1	18	16
B-C	-88.6456	-75.9503	-350.107	-514.7029	127	26	3	13574	6	36	36

Interface residues

• L-H: ALA112L, ALA119H, ALA121H, ALA123L, ALA128H, ARG113L, ARG115H, ARG125H, ARG139L, ARG202H, ASN117H, ASN93L, ASP126H, ASP205H, ASP239H, ASP24H, ASP92L, ASP95L, ASP97L, CYS100L, CYS111L, CYS122H, CYS124L, CYS132L, CYS22H, CYS27H, CYS89L, CYS96L, GLN135L, GLN98L, GLU124H, GLU138L, GLU26H, GLU49H, GLY114L, GLY128L, GLY133L, GLY25H, GLY69H, GLY94L, HIS101L, ILE137H, ILE46H, LEU123H, LEU131H, LEU137L, LEU47H, LYS134L, LYS204H, LYS23H, MET116H, MET157H, MET242H, PHE114H, PHE203H, PHE208H, PHE50H, PHE99L, PRO120H, PRO124H, PRO126L, PRO129L, PRO131L, PRO28H, SER110L, SER130H, SER48H, SER90L, THR113H, THR131H, THR136L, THR201H, THR206H, TRP127H, TRP29H, TYR115L, TYR130L, TYR207H, TYR51H, VAL118H, VAL200H, VAL209H
• H-I: ALA183H, ALA190H, ALA195H, ALA221H, ALA249I, ALA387I, ALA391I, ALA55H, ALA56H, ALA61H, ARG143H, ARG150H, ARG154H, ARG222H, ARG235I, ARG262I, ARG393I, ARG399I, ARG63H, ASN233I, ASN35H, ASN38H, ASN396I, ASN398I, ASP100H, ASP102H, ASP189H, ASP194H, CYS191H, CYS220H, CYS42H, CYS58H, GLN151H, GLN192H, GLN254I, GLN268I, GLN61H, GLU147H, GLU188H, GLU217H, GLU232I, GLU237I, GLU255I, GLU36H, GLU37H, GLU39H, GLU74H, GLU97H, GLY142H, GLY149H, GLY193H, GLY196H, GLY197H, GLY216H, GLY219H, GLY226H, GLY256I, GLY392I, GLY40H, GLY43H, HIS145H, HIS319I, HIS57H, ILE16H, ILE175H, ILE176H, ILE227H, ILE34H, ILE390I, LEU238I, LEU316I, LEU32H, LEU33H, LEU395I, LEU59H, LYS148H, LYS224H, LYS236I, LYS403I, LYS62H, LYS96H, MET180H, MET251I, MET252I, MET314I, MET315I, MET320I, PHE141H, PHE174H, PHE229I, PHE41H, PHE64H, PHE94H, PRO231I, PRO321I, PRO397I, SER152H, SER172H, SER173H, SER214H, SER230I, SER250I, SER385I, SER394I, THR144H, THR153H, THR234I, THR401I, THR54H, THR73H, THR95H, THR98H, TRP215H, TYR225H, TYR228H, TYR253I, TYR260I, TYR60H, TYR99H, VAL138H, VAL17H, VAL213H, VAL317I, VAL318I, VAL388I, VAL389I, VAL400I
• I-C: ALA206I, ALA348C, ARG183I, ARG24C, ASN208I, ASP342C, ASP97C, GLN100C, GLN101C, GLU104C, GLU180I, GLU205I, GLY339C, PRO203I, PRO26C, SER204I, SER25C, TYR23C, VAL341C
• A-B: ALA112A, ALA119B, ALA121B, ALA123A, ALA128B, ARG113A, ARG115B, ARG202B, ASN117B, ASN93A, ASP126B, ASP205B, ASP239B, ASP24B, ASP92A, ASP95A, ASP97A, CYS100A, CYS111A, CYS122B, CYS124A, CYS132A, CYS22B, CYS27B, CYS89A, CYS96A, GLN135A, GLN98A, GLU124B, GLU138A, GLU26B, GLU49B, GLY114A, GLY128A, GLY133A, GLY25B, GLY69B, GLY94A, HIS101A, ILE137B, ILE46B, LEU123B, LEU131B, LEU137A, LEU47B, LYS134A, LYS204B, LYS23B, MET116B, MET157B, MET242B, PHE114B, PHE203B, PHE208B, PHE50B, PHE99A, PRO120B, PRO124B, PRO126A, PRO129A, PRO131A, PRO28B, SER110A, SER130B, SER48B, SER90A, THR113B, THR131B, THR136A, THR201B, THR206B, TRP127B, TRP29B, TYR115A, TYR130A, TYR207B, TYR51B, VAL118B, VAL200B, VAL209B
• B-C: ALA183B, ALA190B, ALA195B, ALA221B, ALA249C, ALA387C, ALA391C, ALA55B, ALA56B, ALA61B, ARG143B, ARG150B, ARG154B, ARG222B, ARG235C, ARG262C, ARG393C, ARG399C, ARG63B, ASN233C, ASN35B, ASN38B, ASN396C, ASN398C, ASP100B, ASP102B, ASP189B, ASP194B, CYS191B, CYS220B, CYS42B, CYS58B, GLN151B, GLN192B, GLN254C, GLN268C, GLN61B, GLU147B, GLU188B, GLU217B, GLU232C, GLU237C, GLU255C, GLU36B, GLU37B, GLU39B, GLU74B, GLU97B, GLY142B, GLY149B, GLY193B, GLY196B, GLY197B, GLY216B, GLY219B, GLY226B, GLY256C, GLY392C, GLY40B, GLY43B, HIS145B, HIS319C, HIS57B, ILE16B, ILE175B, ILE176B, ILE227B, ILE34B, ILE390C, LEU238C, LEU316C, LEU32B, LEU33B, LEU395C, LEU59B, LYS148B, LYS224B, LYS236C, LYS403C, LYS62B, LYS96B, MET180B, MET251C, MET252C, MET314C, MET315C, MET320C, PHE141B, PHE174B, PHE229C, PHE41B, PHE64B, PHE94B, PRO231C, PRO321C, PRO397C, SER152B, SER172B, SER173B, SER214B, SER230C, SER250C, SER385C, SER394C, THR144B, THR153B, THR234C, THR401C, THR54B, THR73B, THR95B, THR98B, TRP215B, TYR225B, TYR228B, TYR253C, TYR260C, TYR60B, TYR99B, VAL138B, VAL17B, VAL213B, VAL317C, VAL318C, VAL388C, VAL389C, VAL400C