3AB0

crystal structure of complex of the bacillus anthracis major spore surface protein bcla with scfv antibody fragment

• Total interactions analyzed: 15
• Total true interactions: 10
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 87
  • Norm. En. per Res.: -3.5174
• 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	-21.3246	-13.5282	-72.4079	-107.2606	52	4	1	3536	0	10	6
A-C	-20.3161	-28.1363	-101.206	-149.6584	45	6	1	4022	1	8	0
A-D	0.0	0.0	-0.0351	-0.0351	2	0	0	23	0	0	0
A-F	-7.0473	0.0	-114.292	-121.3393	65	6	0	5212	0	0	0
B-C	-27.2845	2.4706	-281.197	-306.0109	87	10	5	10153	0	5	9
C-D	-9.4723	0.0	-126.763	-136.2353	64	4	0	5497	0	0	0
C-F	0.0	0.0	-25.0322	-25.0322	43	0	0	1494	0	0	1
D-E	-31.319	-11.6168	-70.8145	-113.7503	52	3	1	3486	0	9	5
D-F	0.0	-29.5912	-101.854	-131.4452	49	3	0	4022	4	7	0
E-F	-13.556	1.1285	-252.242	-264.6696	86	7	4	9761	0	3	9

Interface residues

• A-B: ALA123A, ALA33B, ARG71B, ARG97B, ARG99B, ASN108A, ASN98B, ASP122A, ASP124A, ASP56B, GLN120A, GLU190A, GLY100B, GLY54B, GLY55B, HIS58B, ILE118A, ILE128A, ILE51B, ILE95A, LEU121A, LEU188A, LEU87A, LYS113A, LYS64B, MET34B, PHE103B, PHE107A, PHE126A, PRO104A, PRO106A, PRO186A, SER119A, SER129A, SER30B, SER31B, SER35B, SER50B, SER52B, SER96A, THR109A, THR125A, THR28B, THR53B, THR57B, TRP101B, TRP47B, TYR102B, TYR32B, TYR59B, VAL110A, VAL127A
• A-C: ARG50C, ASN102A, ASN156A, ASN53C, ASP103A, ASP122A, ASP124A, GLN154A, GLN90C, GLU190A, GLY100A, GLY157A, HIS92C, ILE101A, ILE192A, LEU121A, LEU188A, PHE126A, PRO104A, PRO159A, PRO186A, PRO95C, PRO96C, SER187A, SER29C, SER31C, SER52C, SER93C, THR125A, THR152A, THR184A, THR185A, THR194A, THR51C, TYR32C, TYR34C, TYR49C, TYR91C, TYR94C, VAL127A, VAL155A, VAL158A, VAL189A, VAL193A, VAL30C
• A-D: VAL158A, VAL158D
• A-F: ALA10F, ALA178A, ALA26F, ARG27F, ASN102A, ASP103A, CYS24F, GLN154A, GLN177A, GLN7F, GLY149A, GLY150A, GLY157A, GLY162A, GLY164A, GLY195A, GLY197A, GLY66F, GLY68F, ILE101A, ILE11F, ILE153A, ILE168A, ILE176A, ILE192A, ILE22F, ILE3F, LEU148A, LEU151A, LEU167A, LEU196A, LEU73F, LYS19F, MET12F, PRO159A, PRO161A, PRO9F, SER165A, SER166A, SER23F, SER25F, SER28F, SER29F, SER65F, SER67F, SER70F, SER72F, SER8F, THR102F, THR152A, THR163A, THR194A, THR21F, THR69F, THR6F, THR74F, TRP35F, TYR71F, VAL147A, VAL158A, VAL160A, VAL175A, VAL193A, VAL20F, VAL30F
• B-C: ALA108B, ALA49B, ALA55C, ALA96B, ARG38B, ARG44B, ARG50C, ARG97B, ARG99B, ASN53C, ASN98B, ASP104B, ASP61B, CYS88C, CYS95B, GLN2C, GLN37C, GLN38C, GLN39B, GLN60B, GLN7C, GLN89C, GLN90C, GLU42B, GLU46B, GLU6B, GLY100B, GLY100C, GLY101C, GLY107B, GLY109B, GLY41C, GLY99C, HIS58B, HIS92C, ILE48C, LEU45B, LEU54C, LEU5C, LYS103C, LYS39C, LYS43B, LYS45C, LYS64B, MET33C, MET92B, PHE103B, PHE98C, PRO44C, PRO46C, PRO95C, PRO96C, SER1C, SER35B, SER40C, SER42C, SER43C, SER50B, SER56C, SER62B, SER93C, THR40B, THR57B, THR85C, THR97C, TRP101B, TRP106B, TRP35C, TRP36B, TRP47B, TRP47C, TYR102B, TYR32C, TYR34C, TYR36C, TYR49C, TYR59B, TYR86C, TYR87C, TYR91C, TYR94B, TYR94C, VAL105B, VAL37B, VAL48B, VAL4C, VAL58C
• C-D: ALA10C, ALA26C, ARG27C, ASN102D, ASP103D, CYS24C, GLN154D, GLN177D, GLN7C, GLY149D, GLY150D, GLY157D, GLY162D, GLY164D, GLY195D, GLY197D, GLY66C, GLY68C, ILE101D, ILE11C, ILE153D, ILE168D, ILE176D, ILE192D, ILE22C, ILE3C, LEU148D, LEU151D, LEU167D, LEU196D, LEU73C, LYS19C, MET12C, PRO159D, PRO161D, PRO9C, SER165D, SER166D, SER23C, SER25C, SER28C, SER29C, SER65C, SER67C, SER70C, SER72C, SER8C, THR102C, THR152D, THR163D, THR194D, THR21C, THR69C, THR6C, THR74C, TYR71C, VAL147D, VAL158D, VAL160D, VAL175D, VAL193D, VAL20C, VAL30C, VAL4C
• C-F: ALA60C, ALA60F, ARG50C, ARG50F, ASN53C, ASN53F, GLY64C, GLY64F, GLY66C, GLY66F, GLY68C, GLY68F, MET33C, MET33F, SER29C, SER31C, SER31F, SER52C, SER52F, SER63C, SER63F, SER65C, SER65F, SER67C, SER67F, SER70C, SER70F, SER72C, SER72F, SER76C, SER76F, THR51C, THR51F, THR69C, THR69F, THR74C, THR74F, TYR32C, TYR32F, TYR71C, TYR71F, VAL30C, VAL30F
• D-E: ALA123D, ALA33E, ARG71E, ARG97E, ARG99E, ASN108D, ASN98E, ASP103D, ASP122D, ASP124D, ASP56E, GLN120D, GLU190D, GLY100E, GLY54E, GLY55E, HIS58E, ILE118D, ILE128D, ILE51E, ILE95D, LEU121D, LEU188D, LEU87D, LYS113D, LYS64E, MET34E, PHE103E, PHE107D, PHE126D, PRO104D, PRO106D, PRO186D, SER119D, SER129D, SER30E, SER31E, SER35E, SER50E, SER52E, THR109D, THR116D, THR125D, THR53E, THR57E, TRP101E, TRP47E, TYR102E, TYR32E, TYR59E, VAL110D, VAL127D
• D-F: ARG50F, ASN102D, ASN156D, ASN53F, ASP103D, ASP122D, ASP124D, GLN154D, GLN2F, GLN90F, GLU190D, GLY100D, GLY157D, HIS92F, ILE101D, ILE192D, LEU121D, LEU188D, LEU99D, PHE126D, PRO104D, PRO159D, PRO186D, PRO95F, PRO96F, SER187D, SER29F, SER31F, SER52F, SER93F, THR125D, THR152D, THR184D, THR185D, THR194D, THR51F, TYR32F, TYR34F, TYR49F, TYR91F, TYR94F, VAL105D, VAL127D, VAL155D, VAL158D, VAL189D, VAL191D, VAL193D, VAL30F
• E-F: ALA108E, ALA49E, ALA55F, ALA96E, ARG38E, ARG44E, ARG50F, ARG97E, ARG99E, ASN53F, ASN98E, ASP104E, ASP61E, CYS88F, CYS95E, GLN2F, GLN38F, GLN39E, GLN60E, GLN7F, GLN89F, GLN90F, GLU42E, GLU46E, GLU6E, GLY100E, GLY100F, GLY101F, GLY107E, GLY109E, GLY41F, GLY99F, HIS58E, HIS92F, ILE48F, LEU45E, LEU4E, LEU54F, LEU5F, LYS103F, LYS39F, LYS43E, LYS45F, LYS64E, MET33F, MET92E, PHE103E, PHE98F, PRO41E, PRO44F, PRO46F, PRO95F, PRO96F, SER1F, SER35E, SER40F, SER42F, SER43F, SER50E, SER56F, THR40E, THR57E, THR6F, THR85F, THR97F, TRP101E, TRP106E, TRP35F, TRP36E, TRP47E, TRP47F, TYR102E, TYR34F, TYR36F, TYR49F, TYR59E, TYR86F, TYR87F, TYR91F, TYR94E, TYR94F, VAL105E, VAL2E, VAL37E, VAL48E, VAL4F