3KHJ

c. parvum inosine monophosphate dehydrogenase bound by inhibitor c64

• Total interactions analyzed: 28
• Total true interactions: 19
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 121
  • Norm. En. per Res.: -4.5796
• Hub Node: C(5)

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	-126.1746	-6.7435	-415.588	-548.5062	127	16	11	16348	0	18	17
A-C	0.0	0.0	-0.4173	-0.4173	7	0	0	92	0	2	0
A-D	-140.7116	-12.3849	-401.036	-554.1325	121	22	11	14993	0	17	18
B-C	-119.2976	-9.3165	-396.474	-525.088	120	16	10	15000	1	17	19
B-D	0.0	0.0	-0.1738	-0.1738	5	0	0	54	0	2	1
B-G	-5.5328	-20.292	-18.5847	-44.4095	33	0	0	1173	1	24	21
B-H	0.0	1.1363	-1.2856	-0.1493	13	0	0	292	0	5	7
C-D	-128.3655	-11.1754	-440.624	-580.1649	139	18	12	17294	0	20	18
C-E	0.0	0.7001	-18.2342	-17.5341	18	0	0	865	0	11	12
C-F	0.0	0.0	-0.663	-0.663	6	0	0	100	0	1	3
C-G	0.0	0.0	-0.7566	-0.7566	11	0	0	128	0	4	6
C-H	0.0	-3.7072	-0.8545	-4.5618	30	0	0	250	0	23	11
D-E	0.0	0.0	-3.5042	-3.5042	5	0	0	166	0	0	1
D-H	0.0	0.0	-8.0883	-8.0883	17	0	0	647	0	7	11
E-F	-118.2619	-6.5724	-386.991	-511.8253	121	17	10	15107	0	17	18
E-G	0.0	0.0	-0.7733	-0.7733	8	0	0	130	0	2	0
E-H	-111.5277	-5.5837	-381.503	-498.6144	122	15	10	14750	0	17	17
F-G	-110.1944	-9.0586	-391.453	-510.706	119	19	10	14895	0	18	17
G-H	-105.2667	-2.7373	-405.966	-513.9701	128	19	11	16061	0	18	19

Interface residues

• A-B: ALA165B, ALA197B, ALA225B, ALA234B, ALA264A, ALA266A, ALA269A, ARG174B, ARG222B, ARG256A, ARG27A, ARG353A, ASN144B, ASN171B, ASN191B, ASN204B, ASN20A, ASN5B, ASP14A, ASP14B, ASP260A, CYS219B, CYS355A, GLN347A, GLU13A, GLU13B, GLU195B, GLU196B, GLU200B, GLU236A, GLU23A, GLU329B, GLU365A, GLU366A, GLU375A, GLU375B, GLY167B, GLY212B, GLY214B, GLY226B, GLY228B, GLY259A, GLY262A, GLY268A, GLY350A, GLY351A, GLY357A, GLY360A, GLY7B, GLY9B, HIS166B, HIS168B, ILE15A, ILE172B, ILE173B, ILE213B, ILE223B, ILE232A, ILE261A, ILE376A, ILE376B, ILE6B, LEU10A, LEU10B, LEU16A, LEU170B, LEU17A, LEU201B, LEU25A, LEU265A, LEU348A, LEU352A, LEU359A, LEU367A, LYS237B, LYS263A, LYS369A, LYS370A, LYS4B, LYS8A, LYS8B, MET326B, MET356A, PHE12A, PRO19A, PRO215B, PRO230B, PRO26A, PRO328B, SER164B, SER169B, SER22A, SER239A, SER258A, SER354A, SER361A, SER371A, SER372A, SER379A, THR11B, THR194B, THR220B, THR221B, THR233B, THR377A, THR377B, THR378A, THR378B, THR3B, TRP368A, TYR21A, TYR257A, TYR346A, TYR358A, TYR373A, VAL143B, VAL18A, VAL192B, VAL193B, VAL224B, VAL227B, VAL229B, VAL24A, VAL267A, VAL327B, VAL349A, VAL374A
• A-C: LYS8A, LYS8C, SER379A, THR377A, THR377C, THR378A, THR378C
• A-D: ALA165A, ALA197A, ALA225A, ALA234A, ALA266D, ALA269D, ARG174A, ARG222A, ARG256A, ARG256D, ARG353D, ASN144A, ASN171A, ASN191A, ASN204A, ASN20D, ASN5A, ASP14A, ASP14D, ASP260D, CYS355D, GLN231A, GLN347D, GLU13A, GLU13D, GLU195A, GLU196A, GLU200A, GLU236D, GLU23D, GLU28D, GLU365D, GLU366D, GLU375A, GLU375D, GLY167A, GLY212A, GLY214A, GLY226A, GLY228A, GLY259D, GLY262D, GLY268D, GLY350D, GLY351D, GLY357D, GLY360D, GLY7A, GLY9A, HIS166A, HIS168A, ILE15D, ILE172A, ILE173A, ILE213A, ILE223A, ILE232D, ILE261D, ILE376A, ILE376D, ILE6A, LEU10A, LEU10D, LEU16D, LEU170A, LEU17D, LEU201A, LEU25D, LEU265D, LEU348D, LEU352D, LEU359D, LEU367D, LYS237A, LYS263D, LYS369D, LYS370D, LYS4A, LYS8A, LYS8D, MET356D, PHE12D, PRO19D, PRO215A, PRO230A, PRO26D, SER164A, SER169A, SER22D, SER239D, SER258D, SER354D, SER361D, SER371D, SER372D, SER379A, THR11A, THR194A, THR220A, THR221A, THR233A, THR377A, THR377D, THR378A, THR378D, THR3A, TRP368D, TYR21D, TYR257D, TYR358D, TYR373D, VAL143A, VAL18D, VAL192A, VAL193A, VAL224A, VAL227A, VAL229A, VAL24D, VAL267D, VAL374D
• B-C: ALA165C, ALA197C, ALA225C, ALA234C, ALA266B, ALA269B, ARG174C, ARG222C, ARG256B, ARG353B, ASN171C, ASN191C, ASN20B, ASN5C, ASP14B, ASP14C, ASP260B, CYS219C, CYS355B, GLN231C, GLN347B, GLU13B, GLU13C, GLU195C, GLU196C, GLU200C, GLU236B, GLU23B, GLU28B, GLU366B, GLU375B, GLU375C, GLY167C, GLY214C, GLY226C, GLY228C, GLY259B, GLY262B, GLY268B, GLY350B, GLY351B, GLY357B, GLY360B, GLY7C, GLY9C, HIS166C, HIS168C, ILE15B, ILE15C, ILE172C, ILE173C, ILE213C, ILE223C, ILE232B, ILE261B, ILE376B, ILE376C, ILE6C, LEU10B, LEU10C, LEU16B, LEU170C, LEU17B, LEU201C, LEU25B, LEU265B, LEU348B, LEU352B, LEU359B, LEU367B, LYS237B, LYS237C, LYS263B, LYS369B, LYS370B, LYS4C, LYS8B, LYS8C, MET356B, PHE12B, PRO19B, PRO215C, PRO230C, PRO26B, SER164C, SER169C, SER22B, SER239B, SER240B, SER258B, SER354B, SER371B, SER372B, SER379C, THR11C, THR194C, THR220C, THR221C, THR233B, THR233C, THR377B, THR377C, THR378B, THR378C, THR3C, TRP368B, TYR21B, TYR257B, TYR358B, TYR373B, VAL143C, VAL18B, VAL192C, VAL193C, VAL224C, VAL227C, VAL229C, VAL24B, VAL267B, VAL374B
• B-D: LYS8B, LYS8D, THR377B, THR378B, THR378D
• B-G: ALA242G, ALA362B, ALA362G, GLU23G, GLU32B, GLU365B, GLU365G, GLU366B, GLU366G, GLY268G, GLY360G, ILE364B, LYS244B, LYS244G, LYS369B, LYS369G, LYS370B, LYS370G, PHE245G, SER239G, SER240B, SER240G, SER243B, SER243G, SER30B, SER361G, SER363B, SER363G, TRP368B, TRP368G, VAL241B, VAL241G, VAL24G
• B-H: ASN204H, ASN20B, ASN5B, GLU375B, LYS177H, LYS199H, LYS369B, LYS370B, LYS4H, LYS8B, THR3B, THR3H, TYR21B
• C-D: ALA165D, ALA197D, ALA225D, ALA234D, ALA264C, ALA266C, ARG174D, ARG222D, ARG256C, ARG256D, ARG27C, ARG353C, ASN144D, ASN171D, ASN191D, ASN20C, ASN5D, ASP14C, ASP14D, ASP260C, CYS219D, CYS355C, GLN231D, GLN347C, GLU13C, GLU13D, GLU195D, GLU196D, GLU200D, GLU236C, GLU23C, GLU28C, GLU329D, GLU365C, GLU366C, GLU375C, GLU375D, GLY167D, GLY212D, GLY214D, GLY226D, GLY228D, GLY259C, GLY262C, GLY268C, GLY2D, GLY343C, GLY350C, GLY351C, GLY357C, GLY360C, GLY7C, GLY7D, GLY9C, GLY9D, HIS166D, HIS168D, ILE15C, ILE15D, ILE172D, ILE173D, ILE213D, ILE223D, ILE232C, ILE261C, ILE376C, ILE376D, ILE6C, ILE6D, LEU10C, LEU10D, LEU16C, LEU170D, LEU17C, LEU201D, LEU25C, LEU265C, LEU348C, LEU352C, LEU359C, LEU367C, LYS177D, LYS237C, LYS237D, LYS263C, LYS369C, LYS370C, LYS4D, LYS8C, LYS8D, MET1D, MET326D, MET356C, PHE12C, PRO19C, PRO215D, PRO230D, PRO26C, PRO328D, SER164D, SER169D, SER22C, SER239C, SER240C, SER258C, SER354C, SER371C, SER372C, SER379C, THR11D, THR194D, THR220D, THR221D, THR233C, THR233D, THR377C, THR377D, THR378C, THR378D, THR3D, TRP368C, TYR21C, TYR257C, TYR346C, TYR358C, TYR373C, VAL143D, VAL18C, VAL192D, VAL193D, VAL224D, VAL227D, VAL229D, VAL24C, VAL267C, VAL327D, VAL345C, VAL349C, VAL374C
• C-E: ASN5E, GLU196E, GLU236C, GLY246C, GLY2E, GLY7E, HIS168E, ILE6E, LYS244C, LYS369C, LYS4E, LYS8E, PHE245C, SER239C, SER240C, SER243C, THR3E, VAL241C
• C-F: ASN5F, LYS244F, LYS37C, PHE245C, SER181C, THR3F
• C-G: ARG174C, ASN20G, GLU375G, LYS177C, LYS199C, LYS369G, LYS370G, LYS4C, THR3C, THR3G, TYR21G
• C-H: ASN20H, ASN5C, ASN5H, GLU195C, GLU195H, GLU196C, GLU196H, GLU375C, GLU375H, GLY7C, GLY7H, ILE6C, ILE6H, LEU10H, LYS199C, LYS199H, LYS244C, LYS244H, LYS369C, LYS369H, LYS370C, LYS370H, LYS8C, LYS8H, SER372H, THR3C, THR3H, TYR21H, TYR373H, VAL374H
• D-E: GLY2D, LYS4D, LYS4E, THR3D, THR3E
• D-H: ALA242H, ASN5D, GLU195H, GLY2D, GLY7D, ILE6D, LYS199H, LYS237H, LYS244H, LYS8D, MET1D, PHE245H, SER239H, SER240H, SER243H, THR3D, VAL241H
• E-F: ALA165F, ALA197F, ALA225F, ALA234F, ALA264E, ALA266E, ALA269E, ARG174F, ARG222F, ARG256E, ARG353E, ASN144F, ASN171F, ASN191F, ASN204F, ASN20E, ASN5F, ASP14E, ASP14F, ASP260E, CYS355E, GLN231F, GLN347E, GLU13E, GLU13F, GLU195F, GLU196F, GLU200F, GLU236E, GLU23E, GLU28E, GLU365E, GLU366E, GLU375E, GLU375F, GLY167F, GLY212F, GLY214F, GLY226F, GLY228F, GLY259E, GLY262E, GLY268E, GLY350E, GLY351E, GLY357E, GLY360E, GLY7F, GLY9F, HIS166F, HIS168F, ILE15E, ILE172F, ILE173F, ILE213F, ILE223F, ILE232E, ILE261E, ILE376E, ILE376F, ILE6F, LEU10E, LEU10F, LEU16E, LEU170F, LEU17E, LEU201F, LEU25E, LEU265E, LEU348E, LEU352E, LEU359E, LEU367E, LYS237F, LYS263E, LYS369E, LYS370E, LYS4F, LYS8E, LYS8F, MET356E, PHE12E, PRO19E, PRO215F, PRO230F, PRO26E, SER164F, SER169F, SER22E, SER239E, SER258E, SER354E, SER371E, SER372E, SER379E, THR11F, THR194F, THR220F, THR221F, THR233E, THR233F, THR377E, THR377F, THR378E, THR378F, THR3F, TRP368E, TYR21E, TYR257E, TYR358E, TYR373E, VAL143F, VAL18E, VAL192F, VAL193F, VAL224F, VAL227F, VAL229F, VAL24E, VAL267E, VAL374E
• E-G: ASP14E, LYS8E, LYS8G, SER379G, THR377E, THR377G, THR378E, THR378G
• E-H: ALA165E, ALA197E, ALA225E, ALA234E, ALA266H, ARG174E, ARG222E, ARG256H, ARG353H, ASN144E, ASN171E, ASN191E, ASN204E, ASN20H, ASN5E, ASP14E, ASP14H, ASP260H, CYS219E, CYS355H, GLN231E, GLN347H, GLU13E, GLU13H, GLU195E, GLU196E, GLU200E, GLU236H, GLU23H, GLU366H, GLU375H, GLY167E, GLY212E, GLY214E, GLY226E, GLY228E, GLY259H, GLY262H, GLY268H, GLY2E, GLY350H, GLY351H, GLY357H, GLY360H, GLY7E, GLY7H, GLY9E, GLY9H, HIS166E, HIS168E, ILE15H, ILE172E, ILE173E, ILE213E, ILE223E, ILE232H, ILE261H, ILE376E, ILE376H, ILE6E, LEU10E, LEU10H, LEU16H, LEU170E, LEU17H, LEU201E, LEU25H, LEU265H, LEU348H, LEU352H, LEU359H, LEU367H, LYS237E, LYS237H, LYS263H, LYS369H, LYS370H, LYS4E, LYS8E, LYS8H, MET356H, PHE12E, PHE12H, PRO19H, PRO215E, PRO230E, PRO26H, SER164E, SER169E, SER22H, SER239H, SER240H, SER258H, SER354H, SER371H, SER372H, THR11E, THR194E, THR220E, THR221E, THR233E, THR233H, THR377E, THR377H, THR378E, THR378H, THR3E, TRP368H, TYR21H, TYR257H, TYR358H, TYR373H, VAL143E, VAL18H, VAL192E, VAL193E, VAL224E, VAL227E, VAL229E, VAL24H, VAL267H, VAL374H
• F-G: ALA165G, ALA197G, ALA225G, ALA234G, ALA266F, ALA269F, ARG174G, ARG222G, ARG256F, ARG353F, ASN144G, ASN171G, ASN191G, ASN204G, ASN20F, ASN5G, ASP14F, ASP14G, ASP260F, CYS355F, GLN231G, GLN347F, GLU13F, GLU13G, GLU195G, GLU196G, GLU200G, GLU236F, GLU23F, GLU28F, GLU365F, GLU366F, GLU375F, GLU375G, GLY167G, GLY212G, GLY214G, GLY226G, GLY228G, GLY259F, GLY262F, GLY268F, GLY350F, GLY351F, GLY357F, GLY360F, GLY7G, GLY9G, HIS166G, HIS168G, ILE15F, ILE172G, ILE173G, ILE213G, ILE223G, ILE232F, ILE261F, ILE376F, ILE376G, ILE6G, LEU10F, LEU10G, LEU16F, LEU170G, LEU17F, LEU201G, LEU25F, LEU265F, LEU348F, LEU352F, LEU359F, LEU367F, LYS237G, LYS263F, LYS369F, LYS370F, LYS4G, LYS8F, LYS8G, MET356F, PHE12F, PRO19F, PRO215G, PRO230G, PRO26F, SER164G, SER169G, SER22F, SER239F, SER258F, SER354F, SER371F, SER372F, SER379G, THR11G, THR194G, THR220G, THR221G, THR233G, THR377F, THR377G, THR378F, THR378G, THR3G, TRP368F, TYR21F, TYR257F, TYR358F, TYR373F, VAL143G, VAL18F, VAL192G, VAL193G, VAL224G, VAL227G, VAL229G, VAL24F, VAL267F, VAL374F
• G-H: ALA165H, ALA197H, ALA225H, ALA234H, ALA264G, ALA266G, ALA269G, ARG174H, ARG222H, ARG256G, ARG27G, ARG353G, ASN144H, ASN171H, ASN191H, ASN204H, ASN20G, ASN5H, ASP14G, ASP14H, ASP260G, CYS219H, CYS355G, GLN231H, GLN347G, GLU13G, GLU13H, GLU195H, GLU196H, GLU200H, GLU236G, GLU23G, GLU329H, GLU375G, GLU375H, GLY167H, GLY212H, GLY214H, GLY226H, GLY228H, GLY259G, GLY262G, GLY268G, GLY343G, GLY350G, GLY351G, GLY357G, GLY360G, GLY7H, GLY9H, HIS166H, HIS168H, ILE15G, ILE172H, ILE173H, ILE213H, ILE223H, ILE232G, ILE261G, ILE376G, ILE376H, ILE6H, LEU10G, LEU10H, LEU16G, LEU170H, LEU17G, LEU201H, LEU25G, LEU265G, LEU348G, LEU352G, LEU359G, LEU367G, LYS237H, LYS263G, LYS369G, LYS370G, LYS4H, LYS8G, LYS8H, MET326H, MET356G, PHE12G, PRO19G, PRO215H, PRO230H, PRO26G, PRO328H, SER164H, SER169H, SER22G, SER239G, SER258G, SER354G, SER371G, SER372G, SER379G, THR11H, THR194H, THR220H, THR221H, THR233G, THR233H, THR377G, THR377H, THR378G, THR378H, THR3H, TRP368G, TYR21G, TYR257G, TYR346G, TYR358G, TYR373G, VAL143H, VAL18G, VAL192H, VAL193H, VAL224H, VAL227H, VAL229H, VAL24G, VAL267G, VAL327H, VAL344G, VAL349G, VAL374G