3USU

crystal structure of butea monosperma seed lectin

• Total interactions analyzed: 28
• Total true interactions: 14
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 100
  • Norm. En. per Res.: -4.2247
• 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	-12.9176	-21.7739	-226.597	-261.2885	102	20	16	10240	1	16	9
A-C	0.0	-0.8015	-0.991	-1.7925	15	0	0	177	0	2	4
A-D	-101.9629	-31.7331	-251.27	-384.9661	100	39	1	10967	2	13	7
A-H	0.0	7.0297	-14.5488	-7.5191	29	1	0	980	0	6	5
B-C	-114.8899	-30.8261	-276.758	-422.4741	100	23	0	10563	2	13	8
B-D	0.0	0.0	-1.5556	-1.5556	11	0	0	146	0	0	1
B-G	-36.3676	12.4273	-80.5214	-104.4617	56	7	1	3006	0	4	6
C-D	-4.9542	-20.6496	-217.096	-242.6998	102	11	17	10286	0	16	9
E-F	-11.2236	-16.7855	-230.098	-258.1071	102	15	18	10623	0	16	10
E-G	0.0	0.0	-0.471	-0.471	16	0	1	119	0	2	4
E-H	-113.0887	-25.2225	-300.03	-438.3412	105	30	0	11255	2	13	7
F-G	-89.36	-23.7476	-297.871	-410.9786	103	43	1	11428	2	13	8
F-H	0.0	0.0	-0.1488	-0.1488	9	0	1	57	0	0	1
G-H	-16.0496	-15.7623	-236.718	-268.53	102	14	17	10578	0	15	9

Interface residues

• A-B: ALA177A, ALA177B, ALA182A, ALA182B, ALA183A, ALA183B, ALA235B, ALA250A, ALA255A, ALA69B, ALA72A, ALA72B, ARG76B, ASN256A, ASP174A, ASP174B, ASP197A, ASP197B, ASP248A, ASP5B, ILE144B, ILE146A, ILE146B, ILE154A, ILE154B, ILE171B, ILE194A, ILE194B, LEU170A, LEU170B, LEU179A, LEU179B, LEU180A, LEU180B, LEU184A, LEU184B, LEU195A, LEU195B, LEU238B, LEU247A, LEU249A, LEU253A, LYS155A, LYS155B, LYS158B, LYS168A, LYS168B, LYS178A, LYS178B, LYS190A, LYS190B, LYS237B, PHE193A, PHE193B, PHE234B, PHE252A, PHE71B, PHE75B, PHE7B, PRO187A, PRO187B, SER10B, SER175B, SER176A, SER176B, SER188A, SER188B, SER189A, SER189B, SER192A, SER192B, SER196A, SER196B, SER233B, SER236B, SER251A, SER6B, SER70B, SER74B, THR172A, THR172B, THR191A, THR191B, THR4B, THR73B, THR8B, TRP232B, TYR173B, TYR186A, TYR186B, VAL157A, VAL157B, VAL169B, VAL181A, VAL181B, VAL185A, VAL185B, VAL198A, VAL198B, VAL199A, VAL199B, VAL254A
• A-C: ALA255A, ALA255C, ASP248A, ASP248C, LEU247A, LYS237A, LYS237C, SER251A, SER251C, SER6A, SER6C, THR2A, THR2C, THR4A, THR4C
• A-D: ALA235A, ALA235D, ALA255A, ALA55A, ALA55D, ASN15A, ASN15D, ASN18A, ASN18D, ASN256A, ASN3A, ASN3D, ASN59A, ASN59D, ASP5A, ASP5D, ASP62A, ASP62D, GLN16A, GLN16D, GLU207A, GLU207D, GLY31D, ILE58A, ILE58D, ILE60A, ILE60D, LEU19A, LEU19D, LEU238A, LEU238D, LYS11A, LYS11D, LYS13A, LYS13D, LYS237A, LYS237D, LYS64A, LYS64D, PHE12A, PHE12D, PHE230D, PHE234A, PHE234D, PHE240A, PHE240D, PHE7A, PHE7D, PHE9A, PHE9D, PRO14A, PRO14D, PRO17A, PRO17D, PRO57A, PRO57D, SER10A, SER10D, SER231A, SER231D, SER233A, SER233D, SER236A, SER236D, SER239A, SER239D, SER29A, SER29D, SER30A, SER30D, SER56A, SER56D, SER63A, SER63D, SER6A, SER6D, THR1A, THR1D, THR2A, THR2D, THR4A, THR4D, THR65A, THR65D, THR8A, THR8D, TRP208A, TRP208D, TRP232A, TRP232D, TRP61A, TRP61D, TYR54A, TYR54D, VAL209A, VAL209D, VAL67A, VAL67D, VAL98A, VAL98D
• A-H: ALA85H, ASN118A, ASN133H, ASN149A, ASP138H, ASP141H, ASP200A, GLN122A, GLU132H, LEU137H, LEU205A, LYS158H, LYS178A, LYS202A, LYS64A, PHE117A, PHE136H, PRO139H, PRO140H, SER119A, SER120A, SER203A, SER63A, THR134H, TYR121A, VAL116A, VAL135H, VAL148A, VAL204A
• B-C: ALA235B, ALA235C, ALA241B, ALA255C, ALA55B, ALA55C, ASN15B, ASN15C, ASN18B, ASN18C, ASN256C, ASN3B, ASN3C, ASN59B, ASN59C, ASP5B, ASP5C, ASP62B, ASP62C, GLN16B, GLN16C, GLU207B, GLU207C, GLY66B, GLY66C, ILE58B, ILE58C, ILE60B, ILE60C, LEU19B, LEU19C, LEU238B, LEU238C, LYS11B, LYS11C, LYS13B, LYS13C, LYS237B, LYS237C, LYS64B, LYS64C, PHE12B, PHE12C, PHE234B, PHE234C, PHE240B, PHE240C, PHE7B, PHE7C, PHE9B, PHE9C, PRO14B, PRO14C, PRO17B, PRO17C, PRO57B, PRO57C, SER10B, SER10C, SER231B, SER231C, SER233B, SER233C, SER236B, SER236C, SER239B, SER239C, SER29B, SER29C, SER30C, SER56B, SER56C, SER63B, SER63C, SER6B, SER6C, THR1B, THR1C, THR2B, THR2C, THR4B, THR4C, THR65B, THR65C, THR8B, THR8C, TRP208B, TRP208C, TRP232B, TRP232C, TRP61B, TRP61C, TYR54B, TYR54C, VAL209B, VAL209C, VAL67B, VAL67C, VAL98B, VAL98C
• B-D: ALA241B, ALA241D, ALA242B, ALA242D, LYS237B, LYS237D, SER239B, THR1B, THR1D, THR2B, THR2D
• B-G: ALA115G, ALA162B, ALA166B, ALA219G, ALA81B, ALA85B, ALA85G, ALA88G, ASN133G, ASN163B, ASN41B, ASN83B, ASN83G, ASP138G, ASP141G, ASP228B, ASP39B, GLU132G, GLU165B, GLY164B, GLY218G, GLY222G, GLY42B, ILE79B, ILE84B, ILE84G, ILE87B, ILE87G, LEU137G, LYS152G, LYS158G, LYS190B, LYS40B, PHE136G, PRO139G, PRO140G, PRO44B, PRO82B, SER114G, SER188B, SER189B, SER220G, SER221G, THR134G, THR142G, THR226B, THR78B, THR86B, THR86G, TYR131G, TYR223G, TYR80B, VAL116G, VAL135G, VAL38B, VAL43B
• C-D: ALA177C, ALA177D, ALA182C, ALA182D, ALA183C, ALA183D, ALA235D, ALA250C, ALA255C, ALA69D, ALA72C, ALA72D, ARG76C, ARG76D, ASN256C, ASP174C, ASP174D, ASP197C, ASP197D, ASP248C, ASP5D, ILE146C, ILE146D, ILE154C, ILE154D, ILE171D, ILE194C, ILE194D, LEU170C, LEU170D, LEU179C, LEU179D, LEU180C, LEU180D, LEU184C, LEU184D, LEU195C, LEU195D, LEU238D, LEU247C, LEU249C, LEU253C, LYS155C, LYS155D, LYS168C, LYS168D, LYS178C, LYS178D, LYS190C, LYS190D, LYS237C, LYS237D, PHE193C, PHE193D, PHE234D, PHE252C, PHE71D, PHE75D, PHE7D, PRO187C, PRO187D, SER175D, SER176C, SER176D, SER188C, SER188D, SER189C, SER189D, SER192C, SER192D, SER196C, SER196D, SER233D, SER236D, SER251C, SER6D, SER70D, SER74D, THR172C, THR172D, THR191C, THR191D, THR2D, THR4D, THR73D, THR8D, TRP232D, TYR173D, TYR186C, TYR186D, VAL157C, VAL157D, VAL169D, VAL181C, VAL181D, VAL185C, VAL185D, VAL198C, VAL198D, VAL199C, VAL199D, VAL254C
• E-F: ALA177E, ALA177F, ALA182E, ALA182F, ALA183E, ALA183F, ALA235F, ALA250E, ALA255E, ALA69F, ALA72E, ALA72F, ARG76E, ARG76F, ASN256E, ASP174E, ASP174F, ASP197E, ASP197F, ASP248E, ASP5F, ILE144F, ILE146E, ILE146F, ILE154E, ILE154F, ILE171F, ILE194E, ILE194F, LEU170E, LEU170F, LEU179E, LEU179F, LEU180E, LEU180F, LEU184E, LEU184F, LEU195E, LEU195F, LEU238F, LEU249E, LEU253E, LYS155E, LYS155F, LYS168E, LYS168F, LYS178E, LYS178F, LYS190E, LYS190F, LYS237F, PHE193E, PHE193F, PHE234F, PHE252E, PHE71F, PHE75F, PHE7F, PRO187E, PRO187F, SER10F, SER175F, SER176E, SER176F, SER188E, SER188F, SER189E, SER189F, SER192E, SER192F, SER196E, SER196F, SER233F, SER236F, SER251E, SER6F, SER70F, SER74F, THR172E, THR172F, THR191E, THR191F, THR2F, THR4F, THR73F, THR8F, TRP232F, TYR173F, TYR186E, TYR186F, VAL157E, VAL157F, VAL169F, VAL181E, VAL181F, VAL185E, VAL185F, VAL198E, VAL198F, VAL199E, VAL199F, VAL254E
• E-G: ALA255E, ALA255G, ASN256G, ASP248E, ASP248G, LEU247E, LYS237E, LYS237G, SER251E, SER251G, SER6E, SER6G, THR2E, THR2G, THR4E, THR4G
• E-H: ALA235E, ALA235H, ALA241H, ALA255E, ALA55E, ALA55H, ASN15E, ASN15H, ASN18E, ASN18H, ASN256E, ASN3E, ASN3H, ASN59E, ASN59H, ASP5E, ASP5H, ASP62E, ASP62H, GLN16E, GLN16H, GLU207E, GLU207H, GLY31E, GLY31H, GLY66H, ILE58E, ILE58H, ILE60E, ILE60H, LEU19E, LEU19H, LEU238E, LEU238H, LEU247E, LYS11E, LYS11H, LYS13E, LYS13H, LYS237E, LYS237H, LYS64E, LYS64H, PHE12E, PHE12H, PHE230E, PHE234E, PHE234H, PHE240E, PHE240H, PHE7E, PHE7H, PHE9E, PHE9H, PRO14E, PRO14H, PRO17E, PRO17H, PRO206E, PRO206H, PRO57E, PRO57H, SER10E, SER10H, SER231E, SER231H, SER233E, SER233H, SER236E, SER236H, SER239E, SER239H, SER29E, SER29H, SER30H, SER56E, SER56H, SER63E, SER63H, SER6E, SER6H, THR1E, THR1H, THR2E, THR2H, THR4E, THR4H, THR65E, THR65H, THR8E, THR8H, TRP208E, TRP208H, TRP232E, TRP232H, TRP61E, TRP61H, TYR54E, TYR54H, VAL209E, VAL209H, VAL67E, VAL67H, VAL98E, VAL98H
• F-G: ALA235F, ALA235G, ALA241F, ALA255G, ALA55F, ALA55G, ASN15F, ASN15G, ASN18F, ASN18G, ASN256G, ASN3F, ASN3G, ASN59F, ASN59G, ASP5F, ASP5G, ASP62F, ASP62G, GLN16F, GLN16G, GLU207F, GLU207G, GLY31F, GLY31G, ILE58F, ILE58G, ILE60F, ILE60G, LEU19F, LEU19G, LEU238F, LEU238G, LYS11F, LYS11G, LYS13F, LYS13G, LYS237F, LYS237G, LYS64F, LYS64G, PHE12F, PHE12G, PHE230F, PHE234F, PHE234G, PHE240F, PHE240G, PHE7F, PHE7G, PHE9F, PHE9G, PRO14F, PRO14G, PRO17F, PRO17G, PRO57F, PRO57G, SER10F, SER10G, SER231F, SER231G, SER233F, SER233G, SER236F, SER236G, SER239F, SER239G, SER29F, SER29G, SER30F, SER30G, SER56F, SER56G, SER63F, SER63G, SER6F, SER6G, THR1F, THR1G, THR28F, THR2F, THR2G, THR4F, THR4G, THR65F, THR65G, THR8F, THR8G, TRP208F, TRP208G, TRP232F, TRP232G, TRP61F, TRP61G, TYR54F, TYR54G, VAL209F, VAL209G, VAL67F, VAL67G, VAL98F, VAL98G
• F-H: ALA241F, ALA241H, ALA242H, LYS237F, LYS237H, THR1F, THR2F, THR2H, THR4F
• G-H: ALA177G, ALA177H, ALA182G, ALA182H, ALA183G, ALA183H, ALA235H, ALA250G, ALA255G, ALA69H, ALA72G, ALA72H, ARG76G, ARG76H, ASN256G, ASN3H, ASP174G, ASP174H, ASP197G, ASP197H, ASP248G, ASP5H, ILE146G, ILE146H, ILE154G, ILE154H, ILE171H, ILE194G, ILE194H, LEU170G, LEU170H, LEU179G, LEU179H, LEU180G, LEU180H, LEU184G, LEU184H, LEU195G, LEU195H, LEU238H, LEU249G, LEU253G, LYS155G, LYS155H, LYS168G, LYS168H, LYS178G, LYS178H, LYS190G, LYS190H, LYS237H, PHE193G, PHE193H, PHE234H, PHE252G, PHE71H, PHE75H, PHE7H, PRO187G, PRO187H, SER175H, SER176G, SER176H, SER188G, SER188H, SER189G, SER189H, SER192G, SER192H, SER196G, SER196H, SER233H, SER236H, SER251G, SER6H, SER70H, SER74H, THR172G, THR172H, THR191G, THR191H, THR2H, THR4H, THR73H, THR8G, THR8H, TRP232H, TYR173H, TYR186G, TYR186H, VAL157G, VAL157H, VAL169H, VAL181G, VAL181H, VAL185G, VAL185H, VAL198G, VAL198H, VAL199G, VAL199H, VAL254G