3IDY

crystal structure of hiv-gp120 core in complex with cd4-binding site antibody b13, space group c2221

• Total interactions analyzed: 15
• Total true interactions: 11
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 85
  • Norm. En. per Res.: -3.5053
• Hub Node: H(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
G-H	-41.8652	-50.1689	-181.738	-273.772	81	8	3	7234	5	27	22
G-L	0.0	0.0	-0.1136	-0.1136	4	0	0	37	0	1	1
H-L	-19.7267	-40.8795	-449.604	-510.2103	203	35	15	19798	3	31	30
H-A	0.0	0.0	-8.9665	-8.9665	16	0	0	393	0	2	2
H-B	0.0	0.0	-30.8516	-30.8516	22	0	0	1614	0	0	0
H-C	0.0	0.0	-9.6907	-9.6907	23	0	0	825	0	0	0
L-A	0.0	-4.7779	-4.3082	-9.0861	6	0	0	140	0	1	2
L-B	0.0	0.0	-9.8275	-9.8275	20	0	0	735	0	0	0
A-B	-47.9972	-51.5854	-198.372	-297.9546	85	9	3	7940	5	23	22
A-C	0.0	0.0	-0.1212	-0.1212	4	0	0	35	0	1	1
B-C	-24.2611	5.1242	-415.217	-434.3539	201	11	14	18058	1	29	29

Interface residues

• G-H: ALA100H, ALA281G, ALA33H, ARG30H, ARG419G, ARG469G, ARG476G, ARG480G, ARG55H, ARG71H, ARG94H, ASN280G, ASN31H, ASN386G, ASN425G, ASN56H, ASN73H, ASN76H, ASP100H, ASP368G, ASP474G, ASP477G, ASP53H, ASP95H, CYS385G, CYS418G, GLN363G, GLU370G, GLY100H, GLY366G, GLY367G, GLY471G, GLY472G, GLY473G, GLY54H, GLY97H, HIS100H, HIS105G, ILE100H, ILE371G, ILE420G, ILE423G, ILE424G, ILE51H, ILE96H, LEU100H, LEU50H, LEU98H, LYS282G, LYS421G, LYS429G, LYS52H, LYS57H, LYS99H, MET34H, MET426G, MET475G, PHE27H, PHE382G, PHE383G, PRO369G, PRO417G, PRO470G, SER257G, SER364G, SER365G, SER74H, THR100H, THR283G, THR28H, THR373G, THR455G, TRP375G, TRP427G, TYR100H, TYR32H, TYR384G, TYR52H, TYR58H, VAL255G, VAL372G
• G-L: ARG30L, ARG419G, LYS421G, TYR32L
• H-L: ALA100H, ALA125H, ALA130L, ALA136H, ALA137H, ALA168H, ALA40H, ALA43L, ALA49H, ALA60H, ALA93H, ARG142L, ARG30L, ARG94H, ASN137L, ASN138L, ASN31L, ASN34L, ASN53L, ASN93L, ASP100H, ASP101H, ASP122L, ASP144H, ASP167L, ASP170L, ASP1L, ASP50L, ASP61H, ASP95H, CYS134L, CYS140H, CYS216H, CYS88L, CYS92H, GLN105H, GLN124L, GLN160L, GLN166L, GLN171H, GLN37L, GLN38L, GLN39H, GLN89L, GLN90L, GLN92L, GLU100H, GLU123L, GLU161L, GLU165L, GLU213L, GLU46H, GLU55L, GLU6H, GLY100H, GLY100L, GLY101L, GLY104H, GLY106H, GLY128L, GLY139H, GLY162H, GLY41L, GLY42H, GLY44H, GLY99L, HIS100H, HIS164H, HIS35H, HIS91L, ILE100H, ILE117L, ILE29L, ILE48L, ILE96H, LEU100H, LEU124H, LEU125L, LEU135L, LEU136L, LEU138H, LEU141H, LEU170H, LEU175H, LEU175L, LEU178H, LEU179L, LEU181L, LEU189H, LEU33L, LEU45H, LEU46L, LEU47L, LEU50H, LEU95L, LEU98H, LYS103L, LYS117H, LYS126L, LYS143H, LYS169L, LYS207L, LYS209H, LYS210H, LYS214H, LYS39L, LYS42L, LYS43H, LYS45L, LYS52H, LYS57H, LYS64H, LYS99H, PHE116L, PHE118L, PHE122H, PHE139L, PHE166H, PHE209L, PHE98L, PRO100H, PRO119L, PRO120L, PRO123H, PRO126H, PRO167H, PRO213H, PRO40L, PRO44L, PRO95L, SER114L, SER120H, SER121L, SER127H, SER127L, SER128H, SER131L, SER132H, SER159L, SER161H, SER162L, SER168L, SER172H, SER173H, SER174L, SER176L, SER177H, SER177L, SER179H, SER180H, SER186H, SER215H, SER52L, SER54L, SER62H, THR100H, THR129L, THR131H, THR135H, THR160H, THR164L, THR165H, THR172L, THR178L, THR180L, THR183H, THR56L, THR85L, THR96L, THR97L, TRP103H, TRP35L, TRP36H, TRP47H, TYR100H, TYR102H, TYR173L, TYR176H, TYR32L, TYR36L, TYR49L, TYR58H, TYR59H, TYR86L, TYR87L, TYR91H, VAL115L, VAL121H, VAL132L, VAL133L, VAL142H, VAL163H, VAL163L, VAL169H, VAL181H, VAL182H, VAL184H, VAL207H, VAL37H, VAL48H, VAL63H, VAL89H, VAL94L
• H-A: ALA211H, ARG469A, ASN460A, ASN463A, ASP208H, CYS216H, GLN363A, GLU212H, GLY459A, ILE467A, LYS209H, LYS210H, LYS362A, SER215H, SER365A, SER461A
• H-B: ALA158B, ALA211H, GLN105B, GLN192H, GLN1B, GLN3B, GLU212H, GLY157B, GLY190H, GLY26B, LEU189H, LEU4B, LYS210H, SER161H, SER25B, THR160H, THR191H, THR193H, TRP103B, TYR102B, TYR194H, VAL2B
• H-C: ARG61C, GLN79C, GLU81C, GLY133H, GLY134H, GLY190H, GLY57C, LEU189H, LYS39C, LYS42C, LYS45C, PHE62C, PRO59C, SER127H, SER128H, SER132H, SER186H, SER187H, SER215H, SER60C, THR131H, THR56C, VAL58C
• L-A: ASN397A, ASN463A, ASP122L, GLU123L, GLU464A, LYS126L
• L-B: ALA158B, ARG61L, GLN192B, GLN79L, GLU81L, GLY16L, GLY190B, LEU189B, LEU78L, LYS169L, PRO185B, PRO59L, PRO80L, SER187B, SER188B, SER60L, SER76L, SER77L, THR191B, VAL15L
• A-B: ALA100B, ALA281A, ALA33B, ARG30B, ARG419A, ARG469A, ARG476A, ARG55B, ARG71B, ARG94B, ASN280A, ASN31B, ASN386A, ASN425A, ASN56B, ASN73B, ASP100B, ASP368A, ASP457A, ASP474A, ASP477A, ASP53B, ASP95B, CYS385A, CYS418A, GLN363A, GLU100B, GLU370A, GLY100B, GLY366A, GLY367A, GLY471A, GLY472A, GLY473A, GLY54B, GLY97B, HIS100B, HIS105A, HIS374A, ILE100B, ILE371A, ILE420A, ILE423A, ILE424A, ILE51B, ILE96B, LEU100B, LEU416A, LEU50B, LEU98B, LYS282A, LYS421A, LYS429A, LYS52B, LYS99B, MET34B, MET426A, MET475A, PHE27B, PHE29B, PHE382A, PHE383A, PRO369A, PRO417A, PRO470A, SER257A, SER364A, SER365A, SER387A, SER74B, THR100B, THR283A, THR28B, THR373A, THR388A, THR455A, TRP375A, TRP427A, TYR100B, TYR32B, TYR384A, TYR52B, TYR58B, VAL255A, VAL372A
• A-C: ARG30C, ARG419A, LYS421A, TYR32C
• B-C: ALA100B, ALA125B, ALA130C, ALA136B, ALA137B, ALA168B, ALA43C, ALA49B, ALA60B, ALA93B, ARG142C, ARG30C, ARG94B, ASN137C, ASN138C, ASN158C, ASN31C, ASN34C, ASN53C, ASN93C, ASP100B, ASP101B, ASP122C, ASP144B, ASP167C, ASP170C, ASP1C, ASP50C, ASP61B, ASP95B, CYS134C, CYS140B, CYS216B, CYS88C, CYS92B, GLN105B, GLN124C, GLN160C, GLN166C, GLN171B, GLN37C, GLN38C, GLN39B, GLN89C, GLN90C, GLN92C, GLU100B, GLU123C, GLU161C, GLU165C, GLU213C, GLU46B, GLU55C, GLU6B, GLY100B, GLY100C, GLY101C, GLY104B, GLY106B, GLY128C, GLY139B, GLY157C, GLY162B, GLY41C, GLY42B, GLY44B, GLY57C, GLY99C, HIS100B, HIS164B, HIS35B, HIS91C, ILE100B, ILE117C, ILE29C, ILE48C, ILE96B, LEU100B, LEU124B, LEU125C, LEU135C, LEU136C, LEU138B, LEU141B, LEU170B, LEU175B, LEU175C, LEU178B, LEU181C, LEU189B, LEU33C, LEU45B, LEU46C, LEU47C, LEU50B, LEU95C, LEU98B, LYS103C, LYS117B, LYS126C, LYS143B, LYS169C, LYS207C, LYS209B, LYS210B, LYS214B, LYS39C, LYS42C, LYS43B, LYS45C, LYS52B, LYS57B, LYS64B, LYS99B, PHE116C, PHE118C, PHE122B, PHE139C, PHE166B, PHE209C, PHE98C, PRO100B, PRO119C, PRO120C, PRO123B, PRO126B, PRO167B, PRO40C, PRO44C, PRO95C, SER114C, SER120B, SER121C, SER127B, SER127C, SER128B, SER131C, SER132B, SER159C, SER161B, SER162C, SER168C, SER172B, SER173B, SER174C, SER176C, SER177B, SER177C, SER179B, SER180B, SER186B, SER215B, SER54C, SER62B, THR100B, THR129C, THR131B, THR135B, THR160B, THR164C, THR165B, THR172C, THR178C, THR180C, THR183B, THR56C, THR85C, THR96C, THR97C, TRP103B, TRP35C, TRP47B, TYR100B, TYR102B, TYR173C, TYR176B, TYR32C, TYR36C, TYR49C, TYR58B, TYR59B, TYR86C, TYR87C, TYR91B, VAL115C, VAL121B, VAL132C, VAL133C, VAL142B, VAL163B, VAL163C, VAL169B, VAL181B, VAL182B, VAL184B, VAL207B, VAL37B, VAL48B, VAL63B, VAL89B, VAL94C