3FO9

crystal structure of aldolase antibody 33f12 fab' in complex with hapten 1,3-diketone

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: L-H
  • Int. Res.: 194
  • Norm. En. per Res.: -2.9166
• Hub Node: H(2)

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	-64.4568	-17.4723	-483.894	-565.8231	194	14	9	18846	1	15	13
L-A	0.0	0.0	-0.0016	-0.0016	2	0	0	1	0	3	1
H-A	-19.5779	1.5153	-84.1562	-102.2188	84	2	1	4656	0	13	14
H-B	-24.1804	3.3571	-85.6758	-106.4991	50	7	0	3635	0	18	15
A-B	-32.9181	-22.5469	-480.52	-535.9849	189	16	9	18498	2	15	13

Interface residues

• L-H: ALA125H, ALA130L, ALA176H, ALA49H, ALA60H, ARG211L, ARG228H, ARG38H, ARG52H, ARG54L, ASN137L, ASN138L, ASN161L, ASN210L, ASN212L, ASN30L, ASN34L, ASN53L, ASP165L, ASP167L, ASP170L, CYS128H, CYS134L, CYS142H, CYS214L, CYS88L, CYS92H, GLN105H, GLN124L, GLN179H, GLN38L, GLN39H, GLN42L, GLN90L, GLU123L, GLU1H, GLU1L, GLU213L, GLU226H, GLU46H, GLU50H, GLU61H, GLU6H, GLY100L, GLY101L, GLY104H, GLY106H, GLY128L, GLY129H, GLY129L, GLY141H, GLY146H, GLY158L, GLY169H, GLY29L, GLY41L, GLY44H, GLY91L, GLY99L, HIS172H, HIS27L, HIS58H, HIS93L, ILE117L, ILE223H, ILE51H, ILE89H, ILE94H, LEU124H, LEU125L, LEU136L, LEU140H, LEU143H, LEU160L, LEU178H, LEU179L, LEU181L, LEU184H, LEU187H, LEU27H, LEU45H, LEU46L, LEU47L, LEU4H, LYS145H, LYS169L, LYS207L, LYS221H, LYS222H, LYS3H, LYS43H, LYS45L, LYS50L, LYS64H, LYS93H, MET175L, MET34H, PHE118L, PHE135L, PHE139L, PHE174H, PHE209L, PHE32L, PHE55L, PHE87L, PHE96H, PHE98L, PHE99H, PRO119L, PRO120L, PRO123H, PRO126H, PRO175H, PRO44L, PRO95L, SER100H, SER116L, SER120H, SER121L, SER122L, SER127L, SER131L, SER137H, SER162L, SER167H, SER168H, SER174L, SER176L, SER177L, SER180H, SER188H, SER189H, SER190H, SER208L, SER27L, SER35H, SER40L, SER43L, SER56L, SER62H, SER89L, SER98H, THR114L, THR126L, THR134H, THR139H, THR164L, THR172L, THR173H, THR178L, THR180L, THR186H, THR192H, THR57H, THR92L, THR97L, TRP103H, TRP157H, TRP163L, TRP199H, TRP33H, TRP35L, TRP36H, TRP47H, TYR102H, TYR122H, TYR173L, TYR185H, TYR186L, TYR192L, TYR36L, TYR49L, TYR59H, TYR86L, TYR91H, TYR95H, TYR96L, TYR97H, VAL115L, VAL121H, VAL127H, VAL132L, VAL133L, VAL138H, VAL144H, VAL159L, VAL171H, VAL177H, VAL191H, VAL2H, VAL37H, VAL48H, VAL85L, VAL94L
• L-A: ASP143A, LYS169L
• H-A: ALA19A, ALA211H, ALA214H, ARG24A, ARG77H, ASP17A, ASP220H, ASP70A, CYS23A, GLN105H, GLN18A, GLN203H, GLN27A, GLN6A, GLU1A, GLU1H, GLU5H, GLU6H, GLY100A, GLY10H, GLY164H, GLY26H, GLY66A, GLY8H, GLY99A, GLY9H, HIS212H, ILE21A, LEU108H, LEU11A, LEU160A, LEU27H, LEU2A, LEU73A, LEU9A, LYS107A, LYS218H, LYS3H, LYS74A, LYS75H, MET4A, PHE71A, PHE98A, PRO12A, PRO151H, PRO213H, PRO8A, PRO95A, SER10A, SER163H, SER165H, SER167H, SER196H, SER20A, SER215H, SER216H, SER21H, SER22A, SER25A, SER25H, SER26A, SER65A, SER67A, SER76H, SER7H, THR102A, THR107H, THR153H, THR156H, THR198H, THR217H, THR5A, THR69A, THR72A, THR7A, THR97A, VAL13A, VAL152H, VAL210H, VAL219H, VAL23H, VAL24H, VAL2H, VAL3A
• H-B: ARG38B, ARG83B, ASN162H, ASN209H, ASP183B, ASP220H, ASP86B, CYS208H, GLN179B, GLN203H, GLU226H, GLU42B, GLU46B, GLU85B, GLY164H, GLY44B, ILE205H, LEU166H, LEU178B, LEU184B, LEU45B, LYS218H, LYS221H, LYS222H, LYS43B, PHE148B, PRO14B, PRO200H, PRO227H, PRO41B, SER112B, SER163H, SER165H, SER180B, SER196H, SER202H, SER204H, SER40B, SER62B, THR156H, THR194H, THR198H, THR206H, THR84B, THR87B, TRP157H, TYR185B, VAL111B, VAL177B, VAL219H
• A-B: ALA125B, ALA130A, ALA176B, ALA49B, ALA60B, ARG211A, ARG228B, ARG38B, ARG52B, ARG54A, ASN137A, ASN138A, ASN161A, ASN210A, ASN30A, ASN34A, ASN53A, ASP165A, ASP167A, ASP170A, CYS128B, CYS134A, CYS142B, CYS214A, CYS88A, CYS92B, GLN105B, GLN124A, GLN179B, GLN38A, GLN39B, GLN42A, GLN90A, GLU123A, GLU1A, GLU213A, GLU226B, GLU46B, GLU50B, GLU61B, GLU6B, GLY100A, GLY101A, GLY104B, GLY106B, GLY128A, GLY129A, GLY129B, GLY141B, GLY158A, GLY169B, GLY29A, GLY41A, GLY44B, GLY91A, GLY99A, HIS172B, HIS27A, HIS58B, HIS93A, ILE117A, ILE223B, ILE48A, ILE51B, ILE89B, ILE94B, LEU124B, LEU125A, LEU136A, LEU140B, LEU143B, LEU160A, LEU178B, LEU179A, LEU181A, LEU184B, LEU187B, LEU45B, LEU46A, LEU47A, LEU4B, LYS145B, LYS169A, LYS207A, LYS221B, LYS222B, LYS39A, LYS43B, LYS45A, LYS50A, LYS93B, MET175A, MET34B, PHE118A, PHE135A, PHE139A, PHE174B, PHE209A, PHE32A, PHE55A, PHE87A, PHE96B, PHE98A, PHE99B, PRO119A, PRO120A, PRO123B, PRO126B, PRO175B, PRO44A, PRO95A, SER100B, SER116A, SER120B, SER121A, SER122A, SER127A, SER131A, SER137B, SER162A, SER167B, SER168B, SER174A, SER176A, SER177A, SER180B, SER188B, SER189B, SER190B, SER208A, SER35B, SER40A, SER43A, SER56A, SER62B, SER89A, SER98B, THR114A, THR126A, THR134B, THR139B, THR164A, THR172A, THR173B, THR178A, THR180A, THR186B, THR192B, THR57B, THR92A, THR97A, TRP103B, TRP157B, TRP163A, TRP199B, TRP33B, TRP35A, TRP36B, TRP47B, TYR102B, TYR122B, TYR173A, TYR185B, TYR186A, TYR192A, TYR36A, TYR49A, TYR59B, TYR91B, TYR95B, TYR96A, TYR97B, VAL115A, VAL121B, VAL127B, VAL132A, VAL133A, VAL138B, VAL144B, VAL159A, VAL171B, VAL177B, VAL191B, VAL219B, VAL2B, VAL37B, VAL48B, VAL85A, VAL94A