3ORX

pdk1 mutant bound to allosteric disulfide fragment inhibitor 1f8

• Total interactions analyzed: 28
• Total true interactions: 12
• Strongest Interaction:
  • Chains: G-H
  • Int. Res.: 56
  • Norm. En. per Res.: -1.9549
• 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-C	0.0	0.0	-0.6181	-0.6181	6	0	0	86	0	4	4
A-D	0.0	11.0834	-144.776	-133.6926	81	4	4	6145	0	22	27
A-F	-9.4808	0.9182	-35.9285	-44.4911	38	1	0	1480	1	18	11
A-G	-8.0862	-1.06	2.9176	-6.2286	33	11	0	1396	3	30	36
B-E	-5.6071	25.9853	-25.6423	-5.2641	34	6	0	1557	2	31	37
B-H	-8.6782	1.6596	-38.5362	-45.5548	38	1	0	1522	1	18	12
C-F	-5.6745	-0.5442	-9.4007	-15.6194	34	9	0	1215	3	29	35
C-G	-18.5917	29.2225	-79.9927	-69.3619	50	7	0	3648	0	25	21
D-E	-16.8266	28.7615	-80.7235	-68.7886	49	6	0	3974	0	25	21
D-G	0.0	0.0	-0.7027	-0.7027	5	0	0	81	0	0	1
D-H	-5.0241	20.3592	-19.0736	-3.7385	33	3	0	1393	2	30	36
G-H	0.0	0.0	-109.474	-109.474	56	1	6	4824	0	15	18

Interface residues

• A-C: GLU329A, GLU331A, GLU343C, LYS308C, MET330A, PRO340C
• A-D: ALA239A, ALA239D, ALA246A, ALA246D, ALA284A, ALA284D, ARG116A, ARG116D, ARG238A, ARG238D, ASN240A, ASN240D, ASN286A, ASN286D, GLN292A, GLN292D, GLU114D, GLU252A, GLU252D, GLU256A, GLU256D, GLU287A, GLU287D, GLU90A, GLU90D, GLY285A, GLY285D, GLY85D, GLY89D, GLY91A, GLY91D, HIS117A, HIS117D, ILE290A, ILE290D, ILE294A, ILE294D, ILE295A, ILE295D, ILE87A, ILE87D, LEU253A, LEU253D, LEU254A, LEU254D, LEU289A, LEU289D, LEU88D, LYS120A, LYS120D, LYS257A, LYS257D, LYS293A, LYS293D, LYS296A, LYS296D, LYS86D, PHE242A, PHE242D, PHE291A, PHE291D, PHE93A, PHE93D, PRO251A, PRO251D, SER258A, SER258D, SER92A, SER92D, SER94A, SER94D, THR255A, THR255D, THR95D, TYR288A, TYR288D, VAL243A, VAL243D, VAL249A, VAL249D, VAL97D
• A-F: ALA338A, ALA338F, ARG136A, ASN349A, ASN349F, ASP138A, GLN352A, GLN352F, GLN353F, GLU194A, GLU194F, GLU331F, GLU348A, GLU348F, GLY198F, GLY332F, GLY334F, HIS139A, HIS139F, HIS351A, LEU137A, LEU336F, LEU350F, LYS144A, LYS199A, LYS337A, LYS337F, PHE141A, PHE142A, PRO140A, PRO335F, THR346F, TRP347A, TRP347F, TYR195A, TYR195F, TYR333F, VAL345F
• A-G: ARG310A, ARG310G, ASP300A, ASP300G, ASP311G, ASP320A, ASP320G, GLU298A, GLU314A, GLU314G, GLU329G, GLU331G, ILE295A, ILE295G, LEU297A, LEU297G, LEU319A, LEU319G, LYS296A, LYS296G, LYS315A, LYS315G, LYS323A, LYS323G, MET330G, PHE301A, PHE301G, THR322A, THR322G, TYR299A, TYR299G, VAL318A, VAL318G
• B-E: ARG310B, ARG310E, ASP300B, ASP300E, ASP311B, ASP320B, ASP320E, GLU298E, GLU314B, GLU314E, GLU329B, ILE295B, ILE295E, LEU297B, LEU297E, LEU319B, LEU319E, LYS296B, LYS296E, LYS315B, LYS315E, LYS323B, LYS323E, MET330B, MET330E, PHE301B, PHE301E, PRO307B, THR255B, THR322B, THR322E, TYR299E, VAL318B, VAL318E
• B-H: ALA338B, ALA338H, ARG136B, ASN349B, ASN349H, ASP138B, GLN352B, GLN352H, GLN353H, GLU194B, GLU194H, GLU331H, GLU348B, GLU348H, GLY198H, GLY332H, GLY334H, HIS139B, HIS139H, HIS351B, LEU137B, LEU336H, LEU350H, LYS144B, LYS199B, LYS337B, LYS337H, PHE141B, PHE142B, PRO140B, PRO335H, THR346H, TRP347B, TRP347H, TYR195B, TYR195H, TYR333H, VAL345H
• C-F: ARG310C, ARG310F, ASP300C, ASP300F, ASP311F, ASP320C, ASP320F, GLU298C, GLU314C, GLU314F, GLU329F, GLU331F, ILE295C, ILE295F, LEU297C, LEU297F, LEU319C, LEU319F, LYS257F, LYS296C, LYS296F, LYS315C, LYS315F, LYS323C, LYS323F, MET330F, PHE301C, PHE301F, THR322C, THR322F, TYR299C, TYR299F, VAL318C, VAL318F
• C-G: ALA309G, ARG183C, ARG183G, ASN349C, ASP178C, ASP178G, CYS181C, CYS181G, GLN352C, GLN353C, GLN353G, GLU179C, GLU179G, GLU303G, GLU343C, GLU343G, LEU358C, LEU358G, LYS304G, LYS308G, LYS357C, LYS357G, PHE184C, PHE184G, PHE305G, PHE306C, PHE306G, PHE341G, PHE342C, PHE342G, PRO307G, PRO340G, PRO355C, PRO355G, PRO356C, PRO356G, SER344C, SER344G, THR180C, THR180G, THR182C, THR182G, THR346C, THR346G, THR354C, THR359C, THR359G, TRP347G, VAL345C, VAL345G
• D-E: ARG183D, ARG183E, ASN349D, ASP178D, ASP178E, CYS181D, CYS181E, GLN352D, GLN353D, GLN353E, GLU179D, GLU179E, GLU303E, GLU343D, GLU343E, LEU358D, LEU358E, LYS304E, LYS308E, LYS357D, LYS357E, PHE184D, PHE184E, PHE305E, PHE306D, PHE306E, PHE341E, PHE342E, PRO307E, PRO340E, PRO355D, PRO355E, PRO356D, PRO356E, SER344D, SER344E, THR180D, THR180E, THR182D, THR182E, THR346D, THR346E, THR354D, THR354E, THR359D, THR359E, TRP347E, VAL345D, VAL345E
• D-G: GLN292D, GLN292G, LYS296D, LYS296G, TYR288D
• D-H: ARG310D, ARG310H, ASP300H, ASP311D, ASP320D, ASP320H, GLU298H, GLU314D, GLU314H, GLU329D, ILE295D, ILE295H, LEU297D, LEU297H, LEU319D, LEU319H, LYS296D, LYS296H, LYS315D, LYS315H, LYS323D, LYS323H, MET330D, MET330H, PHE301D, PHE301H, PRO307D, THR255D, THR322D, THR322H, TYR299H, VAL318D, VAL318H
• G-H: ALA246G, ALA246H, ALA284H, ASN286G, ASN286H, GLN292G, GLN292H, GLU252G, GLU252H, GLU256G, GLU256H, GLU287G, GLU287H, GLU90G, GLU90H, GLY285G, GLY285H, GLY91G, GLY91H, HIS117G, HIS117H, ILE290G, ILE290H, ILE294G, ILE294H, ILE295G, ILE295H, LEU253G, LEU253H, LEU254G, LEU254H, LEU289G, LEU289H, LYS120G, LYS257G, LYS257H, LYS293G, LYS293H, LYS296G, LYS296H, PHE242G, PHE242H, PHE291G, PHE291H, PRO251G, PRO251H, SER92G, SER92H, THR255G, THR255H, TYR288G, TYR288H, VAL243G, VAL243H, VAL249G, VAL249H