3ORZ

pdk1 mutant bound to allosteric disulfide fragment activator 2a2

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 97
  • Norm. En. per Res.: -2.3161
• 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	-21.0695	-61.1989	-142.392	-224.6603	97	6	0	6722	4	40	30
A-C	0.0	10.4855	-9.849	0.6366	21	0	1	929	0	18	17
A-D	-5.3092	4.3939	-81.6367	-82.552	47	0	1	3442	4	32	27
B-C	-5.7149	4.44	-81.6739	-82.9488	47	0	1	3450	4	32	27
B-D	0.0	15.3309	-9.2767	6.0542	23	0	0	915	0	18	17

Interface residues

• A-B: ALA103B, ALA162B, ARG106B, ARG136B, ARG183A, ARG75B, ASN164A, ASN214A, ASN214B, ASN349A, ASN349B, ASP138B, ASP178A, ASP216A, ASP216B, ASP81B, CYS181A, GLN220B, GLN352A, GLN352B, GLN353A, GLN73B, GLU101B, GLU107A, GLU107B, GLU179A, GLU215A, GLU215B, GLU343A, GLU348A, GLU348B, GLY165A, HIS139B, HIS218A, HIS218B, HIS351A, HIS351B, ILE174A, ILE219B, LEU102B, LEU137B, LEU145B, LEU213A, LEU350B, LEU358A, LEU88A, LEU98A, LYS144B, LYS163A, LYS163B, LYS169A, LYS173A, LYS199B, LYS308A, LYS337B, LYS357A, LYS76B, LYS77B, LYS86A, MET134B, MET217A, PHE141B, PHE142B, PHE147B, PHE177A, PHE184A, PHE306A, PHE341A, PHE342A, PRO140B, PRO307A, PRO355A, PRO356A, PRO74B, SER105B, SER135B, SER160B, SER191B, SER344A, THR104B, THR180A, THR182A, THR346A, THR346B, THR354A, THR359A, TRP347A, TRP347B, TYR108B, TYR146B, TYR161A, TYR161B, TYR170A, TYR185A, TYR195B, VAL143B, VAL345A
• A-C: ALA103A, ARG75A, ASP320C, ASP81A, GLU101A, GLU256C, GLU298C, GLU80A, LEU102A, LEU297C, LEU319C, LYS296C, LYS315C, LYS323C, LYS83A, MET330C, PHE82A, SER105A, THR104A, THR322C, VAL318C
• A-D: ALA309A, ALA338A, ALA338D, ARG183A, ARG310A, ARG324D, ASP311A, ASP311D, ASP320D, CYS327D, GLU179A, GLU303A, GLU314A, GLU328D, GLU329D, GLU331D, GLU343A, GLU343D, GLY326D, GLY332D, GLY334D, HIS339A, HIS339D, LEU312A, LEU325A, LEU325D, LEU336D, LYS304A, LYS308A, LYS308D, LYS315A, LYS315D, LYS323D, LYS337D, MET330D, PHE301A, PHE305A, PHE306A, PHE341A, PHE341D, PRO302A, PRO307A, PRO335D, PRO340A, PRO340D, SER344A, THR322D
• B-C: ALA309C, ALA338B, ALA338C, ARG183C, ARG310C, ARG324B, ASP311B, ASP311C, ASP320B, CYS327B, GLU179C, GLU303C, GLU314C, GLU328B, GLU329B, GLU331B, GLU343B, GLU343C, GLY326B, GLY332B, GLY334B, HIS339B, HIS339C, LEU312C, LEU325B, LEU325C, LEU336B, LYS304C, LYS308B, LYS308C, LYS315B, LYS315C, LYS323B, LYS337B, MET330B, PHE301C, PHE305C, PHE306C, PHE341B, PHE341C, PRO302C, PRO307C, PRO335B, PRO340B, PRO340C, SER344C, THR322B
• B-D: ALA103B, ARG75B, ASP320D, ASP81B, GLU101B, GLU256D, GLU298D, GLU80B, ILE295D, LEU102B, LEU297D, LEU319D, LYS296D, LYS315D, LYS323D, LYS83B, MET330D, PHE82B, SER105B, THR104B, THR255D, THR322D, VAL318D