1NC4

crystal structure of monoclonal antibody 2d12.5 fab complexed with gd- dota

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 192
  • Norm. En. per Res.: -3.5179
• Hub Node: A(3)

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	-64.9703	-24.9474	-539.883	-629.8007	187	19	9	21096	1	21	16
A-C	-5.3283	10.2244	-38.338	-33.4418	45	1	2	1939	0	5	4
A-D	0.0	0.0	-1.41	-1.41	11	0	0	191	0	0	0
C-D	-80.4704	-33.4988	-561.47	-675.4392	192	12	9	21155	2	21	18

Interface residues

• A-B: ALA131B, ALA133A, ALA174B, ALA177A, ALA2A, ALA35A, ALA58B, ALA61B, ALA62B, ALA91A, ALA96B, ARG105A, ARG219B, ARG38B, ARG56A, ARG97B, ARG98B, ASN104B, ASN172A, ASN33A, ASN36A, ASN53A, ASN54A, ASN55A, ASN96A, ASP107B, ASP141A, ASP43A, CYS137A, CYS146B, CYS90A, CYS95B, GLN111B, GLN166A, GLN170A, GLN177B, GLN1A, GLN39A, GLN39B, GLN6A, GLU126A, GLU127A, GLU129A, GLU163A, GLU40A, GLU46B, GLY101A, GLY102A, GLY103A, GLY110B, GLY112B, GLY133B, GLY145B, GLY150B, GLY161A, GLY44B, GLY48A, GLY49B, GLY51A, GLY52A, GLY99B, HIS170B, HIS35B, HIS44A, HIS97A, ILE139A, ILE216B, ILE50A, ILE64B, ILE87A, LEU120A, LEU128A, LEU130B, LEU135A, LEU144B, LEU147B, LEU176B, LEU180B, LEU181A, LEU183A, LEU183B, LEU209A, LEU45A, LEU45B, LEU48B, LEU49A, LEU92A, LYS132A, LYS149B, LYS169A, LYS174A, LYS207A, LYS214B, LYS215B, LYS3B, LYS43B, MET162A, MET176A, MET92B, PHE100A, PHE106B, PHE121A, PHE142A, PHE172B, PHE46A, PHE63B, PHE89A, PRO102B, PRO122A, PRO123A, PRO129B, PRO132B, PRO167A, PRO173B, PRO211A, PRO218B, PRO41B, PRO57A, PRO58A, SER100B, SER117A, SER124A, SER125A, SER126B, SER134B, SER168A, SER171A, SER178A, SER178B, SER179A, SER184B, SER185B, SER186B, SER208A, SER210A, SER40B, SER95A, THR114B, THR119A, THR130A, THR134A, THR138A, THR140A, THR143B, THR164A, THR165A, THR171B, THR182A, THR182B, THR188B, THR47A, THR57B, THR60B, TRP109B, TRP160B, TRP188A, TRP36B, TRP37A, TRP47B, TRP52B, TRP93A, TRP98A, TYR101B, TYR103B, TYR105B, TYR128B, TYR175A, TYR180A, TYR34A, TYR59B, TYR88A, TYR94B, VAL108B, VAL118A, VAL127B, VAL136A, VAL142B, VAL148B, VAL169B, VAL175B, VAL187B, VAL217B, VAL37B, VAL38A, VAL50B, VAL60A, VAL99A
• A-C: ALA62C, ALA78C, ALA9A, ARG105A, ARG23A, ARG56C, ARG63C, ASN55C, GLN166A, GLN81C, GLU16A, GLU16C, GLU201A, GLU7A, GLY145A, GLY15C, GLY202A, GLY79C, ILE77C, LEU106A, LEU109A, LEU10A, PRO144A, PRO14C, PRO167A, PRO58C, PRO61C, SER13A, SER13C, SER65C, SER8A, THR104A, THR107A, THR11A, THR12A, THR148A, THR17C, THR19C, THR76C, THR80C, VAL146A, VAL147A, VAL18A, VAL18C, VAL60C
• A-D: ASP150A, MET162A, PRO102D, PRO157A, THR148A, THR159A, THR199A, TRP151A, TYR101D, VAL149A, VAL158A
• C-D: ALA131D, ALA133C, ALA174D, ALA177C, ALA212C, ALA35C, ALA58D, ALA61D, ALA62D, ALA91C, ALA96D, ARG105C, ARG219D, ARG38D, ARG56C, ARG97D, ARG98D, ASN104D, ASN131C, ASN172C, ASN33C, ASN36C, ASN53C, ASN54C, ASN55C, ASN96C, ASP107D, ASP141C, ASP220D, ASP43C, CYS137C, CYS146D, CYS214C, CYS90C, CYS95D, GLN111D, GLN166C, GLN170C, GLN177D, GLN1C, GLN39C, GLN39D, GLN6C, GLU126C, GLU127C, GLU129C, GLU163C, GLU213C, GLU40C, GLU46D, GLY101C, GLY102C, GLY103C, GLY110D, GLY112D, GLY133D, GLY145D, GLY161C, GLY168D, GLY42D, GLY44D, GLY48C, GLY49D, GLY51C, GLY52C, GLY59C, GLY99D, HIS170D, HIS35D, HIS44C, HIS97C, ILE139C, ILE216D, ILE50C, ILE64D, ILE87C, LEU120C, LEU128C, LEU130D, LEU135C, LEU144D, LEU147D, LEU176D, LEU183C, LEU183D, LEU209C, LEU45C, LEU45D, LEU48D, LEU49C, LEU92C, LYS132C, LYS149D, LYS169C, LYS174C, LYS214D, LYS215D, LYS43D, MET162C, MET176C, MET92D, PHE100C, PHE106D, PHE121C, PHE142C, PHE172D, PHE46C, PHE89C, PRO102D, PRO122C, PRO123C, PRO129D, PRO132D, PRO167C, PRO173D, PRO218D, PRO41D, PRO42C, PRO57C, PRO58C, SER100D, SER117C, SER124C, SER125C, SER126D, SER134D, SER168C, SER171C, SER178C, SER179C, SER184D, SER185D, SER186D, SER208C, SER210C, SER215C, SER40D, SER95C, THR114D, THR119C, THR130C, THR134C, THR138C, THR140C, THR143D, THR164C, THR165C, THR171D, THR182C, THR182D, THR184C, THR188D, THR47C, THR57D, THR60D, TRP109D, TRP160D, TRP188C, TRP194D, TRP36D, TRP37C, TRP47D, TRP52D, TRP93C, TRP98C, TYR101D, TYR103D, TYR105D, TYR128D, TYR151D, TYR175C, TYR180C, TYR181D, TYR34C, TYR59D, TYR88C, TYR94D, VAL108D, VAL118C, VAL127D, VAL136C, VAL142D, VAL148D, VAL169D, VAL175D, VAL187D, VAL217D, VAL37D, VAL38C, VAL50D, VAL60C, VAL99C