FMO DATABASE

FMODB ID: PLLJ9

Calculation Name: 3TYS-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TYS

Chain ID: A

ChEMBL ID:

UniProt ID: Q6WRY9

Base Structure: X-ray

Registration Date: 2018-02-14

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	76
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-464937.033174
FMO2-HF: Nuclear repulsion	434297.224473
FMO2-HF: Total energy	-30639.808701
FMO2-MP2: Total energy	-30727.691292

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:-8:ACE)

Summations of interaction energy for fragment #1(A:-8:ACE)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-0.607	0.756	-0.013	-0.614	-0.736	-0.001

Interaction energy analysis for fragmet #1(A:-8:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.007

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	-6	GLU	-1	-0.898	-0.932	3.829	-0.582	0.716	-0.012	-0.611	-0.675	-0.001
4	A	-5	ASN	0	0.002	-0.002	5.108	0.241	0.306	-0.001	-0.003	-0.061	0.000
5	A	-4	LEU	0	0.006	0.005	7.763	0.006	0.006	0.000	0.000	0.000	0.000
6	A	-3	TYR	0	0.007	-0.003	9.931	0.033	0.033	0.000	0.000	0.000	0.000
7	A	-2	PHE	0	-0.002	-0.003	12.392	-0.007	-0.007	0.000	0.000	0.000	0.000
8	A	-1	GLN	0	-0.073	-0.056	9.778	0.066	0.066	0.000	0.000	0.000	0.000
9	A	0	GLY	0	0.073	0.056	12.348	0.030	0.030	0.000	0.000	0.000	0.000
10	A	1	MET	0	-0.047	-0.008	14.668	-0.032	-0.032	0.000	0.000	0.000	0.000
11	A	2	ARG	1	0.864	0.943	14.015	-0.276	-0.276	0.000	0.000	0.000	0.000
12	A	3	VAL	0	-0.007	0.002	14.776	-0.041	-0.041	0.000	0.000	0.000	0.000
13	A	4	SER	0	0.019	0.007	16.434	0.002	0.002	0.000	0.000	0.000	0.000
14	A	5	TYR	0	0.028	-0.015	15.275	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	6	ASN	0	-0.011	-0.012	21.659	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	7	LYS	1	0.923	0.970	24.720	-0.104	-0.104	0.000	0.000	0.000	0.000
17	A	8	LEU	0	0.074	0.052	22.622	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	9	TRP	0	-0.050	-0.027	22.628	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	10	LYS	1	0.938	0.964	27.948	-0.100	-0.100	0.000	0.000	0.000	0.000
20	A	11	LEU	0	0.066	0.048	27.825	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	12	LEU	0	-0.037	-0.034	27.222	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	13	ILE	0	-0.005	0.007	31.033	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	14	ASP	-1	-0.911	-0.947	33.646	0.058	0.058	0.000	0.000	0.000	0.000
24	A	15	ARG	1	0.778	0.888	31.921	-0.060	-0.060	0.000	0.000	0.000	0.000
25	A	16	ASP	-1	-0.934	-0.958	35.316	0.048	0.048	0.000	0.000	0.000	0.000
26	A	17	MET	0	-0.030	-0.006	31.488	0.000	0.000	0.000	0.000	0.000	0.000
27	A	18	LYS	1	0.910	0.946	32.111	-0.056	-0.056	0.000	0.000	0.000	0.000
28	A	19	LYS	1	1.010	0.983	25.699	-0.125	-0.125	0.000	0.000	0.000	0.000
29	A	20	GLY	0	-0.093	-0.056	27.550	0.004	0.004	0.000	0.000	0.000	0.000
30	A	21	GLU	-1	-0.768	-0.883	29.241	0.061	0.061	0.000	0.000	0.000	0.000
31	A	22	LEU	0	0.038	0.035	24.523	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	23	ARG	1	0.836	0.919	23.957	-0.102	-0.102	0.000	0.000	0.000	0.000
33	A	24	GLU	-1	-0.967	-1.001	25.730	0.070	0.070	0.000	0.000	0.000	0.000
34	A	25	ALA	0	-0.001	0.022	28.385	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	26	VAL	0	-0.006	0.001	23.074	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	27	GLY	0	0.033	0.035	24.628	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	28	VAL	0	-0.080	-0.034	19.377	0.008	0.008	0.000	0.000	0.000	0.000
38	A	29	SER	0	0.050	0.022	18.192	0.001	0.001	0.000	0.000	0.000	0.000
39	A	30	LYS	1	1.012	0.980	20.838	-0.089	-0.089	0.000	0.000	0.000	0.000
40	A	31	SER	0	0.005	0.000	16.851	0.005	0.005	0.000	0.000	0.000	0.000
41	A	32	THR	0	0.021	0.002	15.619	0.042	0.042	0.000	0.000	0.000	0.000
42	A	33	PHE	0	0.077	0.038	17.168	0.015	0.015	0.000	0.000	0.000	0.000
43	A	34	ALA	0	-0.023	-0.021	19.392	0.001	0.001	0.000	0.000	0.000	0.000
44	A	35	LYS	1	0.917	0.975	11.446	-0.500	-0.500	0.000	0.000	0.000	0.000
45	A	36	LEU	0	0.053	0.040	17.054	0.010	0.010	0.000	0.000	0.000	0.000
46	A	37	GLY	0	-0.056	-0.018	19.303	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	38	LYS	1	0.878	0.946	17.582	-0.273	-0.273	0.000	0.000	0.000	0.000
48	A	39	ASN	0	0.037	0.021	17.868	0.016	0.016	0.000	0.000	0.000	0.000
49	A	40	GLU	-1	-0.886	-0.943	13.181	0.447	0.447	0.000	0.000	0.000	0.000
50	A	41	ASN	0	0.058	0.031	8.861	-0.141	-0.141	0.000	0.000	0.000	0.000
51	A	42	VAL	0	-0.017	-0.011	11.993	0.036	0.036	0.000	0.000	0.000	0.000
52	A	43	SER	0	-0.009	-0.006	11.886	0.004	0.004	0.000	0.000	0.000	0.000
53	A	44	LEU	0	0.128	0.045	12.828	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	45	THR	0	0.001	0.000	14.980	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	46	VAL	0	-0.015	-0.004	16.221	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	47	LEU	0	0.000	-0.004	15.975	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	48	LEU	0	0.036	0.018	18.450	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	49	ALA	0	0.033	0.030	20.755	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	50	ILE	0	-0.035	-0.021	20.764	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	51	CYS	0	-0.043	-0.022	22.403	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	52	GLU	-1	-0.936	-0.964	24.958	0.031	0.031	0.000	0.000	0.000	0.000
62	A	53	TYR	0	-0.028	-0.011	26.658	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	54	LEU	0	-0.047	-0.034	26.591	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	55	ASN	0	0.001	0.019	29.329	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	56	CYS	0	-0.085	-0.029	25.856	0.000	0.000	0.000	0.000	0.000	0.000
66	A	57	ASP	-1	-0.805	-0.895	24.741	0.055	0.055	0.000	0.000	0.000	0.000
67	A	58	PHE	0	0.007	-0.025	18.549	0.011	0.011	0.000	0.000	0.000	0.000
68	A	59	GLY	0	-0.021	-0.014	22.543	0.013	0.013	0.000	0.000	0.000	0.000
69	A	60	ASP	-1	-0.844	-0.921	24.434	0.067	0.067	0.000	0.000	0.000	0.000
70	A	61	ILE	0	-0.066	-0.054	21.294	0.004	0.004	0.000	0.000	0.000	0.000
71	A	62	ILE	0	-0.069	-0.034	17.571	0.018	0.018	0.000	0.000	0.000	0.000
72	A	63	GLU	-1	-0.965	-0.984	20.472	0.099	0.099	0.000	0.000	0.000	0.000
73	A	64	ALA	0	-0.027	-0.011	18.118	0.024	0.024	0.000	0.000	0.000	0.000
74	A	65	LEU	0	-0.017	-0.021	18.769	-0.023	-0.023	0.000	0.000	0.000	0.000
75	A	66	PRO	0	-0.008	-0.006	18.619	0.023	0.023	0.000	0.000	0.000	0.000
76	A	67	GLU	-2	-1.896	-1.941	16.340	0.506	0.506	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-8:ACE)