FMO DATABASE

FMODB ID: P9YV2

Calculation Name: 4EP4-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EP4

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SJC4

Base Structure: X-ray

Registration Date: 2018-03-01

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	166
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1553129.320731
FMO2-HF: Nuclear repulsion	1491748.944691
FMO2-HF: Total energy	-61380.37604
FMO2-MP2: Total energy	-61561.98796

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:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-45.672	-29.683	12.6	-11.253	-17.334	-0.129

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.803 / q_NPA : 0.914

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

Sort

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	3	VAL	0	0.035	0.028	2.152	1.702	3.276	2.662	-1.210	-3.025	-0.006
4	A	4	ALA	0	0.027	0.012	4.463	2.364	2.440	-0.001	-0.026	-0.049	0.000
5	A	5	GLY	0	-0.011	0.006	8.254	0.128	0.128	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.024	-0.034	10.400	0.791	0.791	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.909	-0.952	14.028	-14.387	-14.387	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.021	0.013	17.228	0.485	0.485	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.058	0.033	20.147	0.241	0.241	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.028	-0.028	23.743	0.068	0.068	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.043	-0.025	26.545	0.311	0.311	0.000	0.000	0.000	0.000
12	A	12	HIS	0	-0.023	-0.026	23.249	0.007	0.007	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.053	0.055	17.537	0.094	0.094	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.029	0.000	17.704	-0.057	-0.057	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.011	0.005	13.325	-0.444	-0.444	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.038	0.009	12.476	0.587	0.587	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.013	0.001	7.918	-1.069	-1.069	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.009	0.009	5.489	1.873	1.873	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.000	-0.005	4.318	-5.986	-5.846	-0.001	-0.054	-0.084	0.000
20	A	20	VAL	0	-0.016	-0.020	2.194	6.648	8.688	1.152	-1.027	-2.165	-0.002
21	A	21	GLU	-1	-0.899	-0.951	2.223	-68.808	-64.972	1.751	-3.071	-2.516	-0.046
22	A	22	GLY	0	0.003	0.011	4.294	-1.497	-1.263	-0.001	-0.024	-0.210	0.000
23	A	23	LYS	1	0.953	0.970	4.861	32.674	32.762	-0.001	-0.003	-0.085	0.000
24	A	24	GLY	0	0.054	0.033	8.348	-0.409	-0.409	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.036	0.012	9.517	-1.435	-1.435	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.002	0.001	6.614	-2.218	-2.218	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.995	1.006	7.748	28.225	28.225	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.001	-0.001	6.808	-5.625	-5.625	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.972	0.999	7.227	34.763	34.763	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.024	0.004	8.700	-2.735	-2.735	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.086	-0.044	7.028	0.982	0.982	0.000	0.000	0.000	0.000
32	A	32	HIS	0	-0.021	-0.035	11.391	1.548	1.548	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.034	0.004	13.204	-1.082	-1.082	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.806	-0.852	15.868	-15.063	-15.063	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.019	-0.021	18.062	-0.194	-0.194	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.019	0.017	19.557	0.663	0.663	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.902	0.945	22.225	12.415	12.415	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.010	0.001	25.826	0.160	0.160	0.000	0.000	0.000	0.000
39	A	39	SER	0	0.038	0.020	28.569	0.213	0.213	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.016	-0.015	32.304	0.017	0.017	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.020	-0.011	34.990	0.348	0.348	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.768	-0.814	30.339	-9.917	-9.917	0.000	0.000	0.000	0.000
43	A	43	PRO	0	0.013	-0.013	34.529	-0.035	-0.035	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.040	0.010	31.857	-0.247	-0.247	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.987	0.979	30.198	8.459	8.459	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.884	-0.935	29.556	-9.673	-9.673	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.856	0.946	27.994	8.936	8.936	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.008	0.001	24.989	-0.424	-0.424	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.044	0.025	24.566	-0.469	-0.469	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.823	0.869	24.205	10.437	10.437	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.032	-0.014	20.039	-0.522	-0.522	0.000	0.000	0.000	0.000
52	A	52	HIS	0	-0.030	-0.006	20.190	-0.554	-0.554	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.050	0.026	20.225	-0.641	-0.641	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.744	0.846	19.489	14.450	14.450	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.032	0.009	14.708	-0.940	-0.940	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.053	0.036	15.528	-1.377	-1.377	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.868	-0.928	16.749	-15.907	-15.907	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.031	-0.022	12.340	-0.992	-0.992	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.006	-0.006	11.018	-2.126	-2.126	0.000	0.000	0.000	0.000
60	A	60	HIS	0	0.030	0.012	12.514	-1.949	-1.949	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.852	0.919	14.158	17.379	17.379	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.055	-0.033	9.664	-0.484	-0.484	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.864	0.961	8.716	18.728	18.728	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.015	-0.008	6.225	-3.693	-3.693	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.897	-0.959	2.369	-80.329	-73.924	4.126	-5.370	-5.161	-0.072
66	A	66	ALA	0	-0.025	-0.017	4.864	3.300	3.300	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.024	0.014	6.516	-1.231	-1.231	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.029	-0.011	8.068	0.773	0.773	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.007	-0.014	9.905	0.505	0.505	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.912	-0.964	13.592	-14.351	-14.351	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.898	-0.959	15.957	-13.929	-13.929	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.029	-0.021	17.761	0.097	0.097	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.010	0.013	20.150	0.349	0.349	0.000	0.000	0.000	0.000
74	A	74	PHE	0	0.007	-0.012	24.133	0.125	0.125	0.000	0.000	0.000	0.000
75	A	75	TYR	0	0.004	0.005	27.696	0.175	0.175	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.935	0.961	30.769	8.271	8.271	0.000	0.000	0.000	0.000
77	A	77	GLN	0	0.058	0.035	27.142	-0.152	-0.152	0.000	0.000	0.000	0.000
78	A	78	ASN	0	0.028	-0.003	31.811	0.112	0.112	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.861	-0.942	32.034	-8.548	-8.548	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.002	-0.004	30.421	-0.186	-0.186	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.033	0.026	27.692	-0.294	-0.294	0.000	0.000	0.000	0.000
82	A	82	TYR	0	-0.002	0.001	27.172	-0.336	-0.336	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.918	0.952	28.043	8.666	8.666	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.012	0.007	22.987	-0.230	-0.230	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.032	0.014	23.514	-0.512	-0.512	0.000	0.000	0.000	0.000
86	A	86	TRP	0	-0.029	-0.018	23.925	-0.196	-0.196	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.009	0.015	21.922	-0.207	-0.207	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.021	0.009	16.980	-0.476	-0.476	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.044	0.020	19.698	-0.471	-0.471	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.012	-0.013	21.529	-0.183	-0.183	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.021	-0.013	15.396	-0.377	-0.377	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.005	0.002	16.424	-0.742	-0.742	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.003	0.012	18.230	-0.257	-0.257	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.016	0.006	17.219	-0.158	-0.158	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.024	-0.017	13.835	-0.522	-0.522	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.033	-0.014	15.259	-0.569	-0.569	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.907	-0.961	17.821	-13.429	-13.429	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.059	-0.030	14.543	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.015	0.009	14.435	-0.945	-0.945	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.060	-0.023	8.811	-1.651	-1.651	0.000	0.000	0.000	0.000
101	A	101	PRO	0	-0.009	0.006	8.326	1.522	1.522	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.035	-0.001	9.797	-1.764	-1.764	0.000	0.000	0.000	0.000
103	A	103	TYR	0	0.001	0.001	7.832	0.544	0.544	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.036	0.016	11.140	0.060	0.060	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.024	-0.040	7.834	0.315	0.315	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.071	0.051	13.861	0.431	0.431	0.000	0.000	0.000	0.000
107	A	107	PRO	0	0.084	0.026	16.364	-0.563	-0.563	0.000	0.000	0.000	0.000
108	A	108	MET	0	-0.028	-0.025	18.188	-0.152	-0.152	0.000	0.000	0.000	0.000
109	A	109	GLN	0	0.046	0.033	13.664	0.038	0.038	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.084	0.050	13.289	-0.680	-0.680	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.825	0.920	14.627	12.572	12.572	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.024	-0.004	14.942	0.641	0.641	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.021	-0.004	11.152	-0.111	-0.111	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.048	-0.022	10.829	-0.542	-0.542	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.031	-0.022	14.369	0.196	0.196	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.008	0.022	16.940	0.771	0.771	0.000	0.000	0.000	0.000
117	A	117	HIS	0	0.033	0.002	18.321	0.357	0.357	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.035	0.007	20.026	-0.148	-0.148	0.000	0.000	0.000	0.000
119	A	119	HIS	0	-0.012	-0.010	20.929	0.123	0.123	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.019	0.023	20.665	0.346	0.346	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.075	0.027	22.704	-0.068	-0.068	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.883	0.913	21.272	10.605	10.605	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.828	-0.916	21.344	-11.701	-11.701	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.875	-0.936	21.060	-12.889	-12.889	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.002	0.002	16.091	-0.586	-0.586	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.020	-0.009	17.417	-0.857	-0.857	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.021	-0.011	18.752	-0.586	-0.586	0.000	0.000	0.000	0.000
128	A	128	MET	0	0.033	0.015	16.129	-0.213	-0.213	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.004	0.011	13.559	-1.182	-1.182	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.902	0.958	14.446	12.981	12.981	0.000	0.000	0.000	0.000
131	A	131	GLY	0	-0.018	0.000	16.417	-0.306	-0.306	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.008	-0.002	10.016	-0.715	-0.715	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.042	-0.028	10.291	-2.043	-2.043	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.034	-0.001	12.750	0.045	0.045	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.045	-0.016	15.328	0.808	0.808	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.958	0.975	17.782	13.567	13.567	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.947	-0.978	21.390	-12.070	-12.070	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.015	-0.018	19.603	-0.685	-0.685	0.000	0.000	0.000	0.000
139	A	139	PRO	0	0.036	0.019	16.207	0.581	0.581	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.964	1.003	19.263	13.033	13.033	0.000	0.000	0.000	0.000
141	A	141	PRO	0	0.011	-0.005	21.134	-0.255	-0.255	0.000	0.000	0.000	0.000
142	A	142	SER	0	0.041	-0.010	20.615	-0.432	-0.432	0.000	0.000	0.000	0.000
143	A	143	HIS	0	0.100	0.053	19.818	-0.641	-0.641	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.015	0.015	15.175	-0.676	-0.676	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.034	-0.025	15.684	-1.093	-1.093	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.864	-0.931	15.642	-15.352	-15.352	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.026	-0.005	13.581	-0.689	-0.689	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.050	-0.033	11.218	-1.695	-1.695	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.018	0.011	10.770	-1.692	-1.692	0.000	0.000	0.000	0.000
150	A	150	ILE	0	0.036	0.025	11.038	-1.032	-1.032	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.020	0.012	7.037	-0.891	-0.891	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.023	-0.021	6.444	-2.662	-2.662	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.010	-0.007	7.387	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	HIS	0	0.052	0.060	3.944	2.126	2.702	0.089	-0.148	-0.517	0.000
155	A	155	ALA	0	-0.013	-0.007	2.918	-1.779	-1.160	2.257	-1.268	-1.608	0.002
156	A	156	PHE	0	-0.039	-0.017	3.859	-1.892	-2.859	-0.029	1.382	-0.385	-0.002
157	A	157	TYR	0	0.007	-0.022	6.491	0.611	0.611	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.006	0.001	2.576	-0.113	0.418	0.529	-0.255	-0.805	-0.002
159	A	159	ARG	1	0.763	0.876	3.017	36.191	36.985	0.067	-0.165	-0.696	-0.001
160	A	160	MET	0	-0.081	-0.015	4.299	1.757	1.800	0.000	-0.014	-0.028	0.000
161	A	161	GLY	0	0.005	0.006	6.451	1.956	1.956	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.042	-0.029	7.912	1.609	1.609	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.001	-0.006	6.311	0.455	0.455	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.855	0.914	8.292	17.233	17.233	0.000	0.000	0.000	0.000
165	A	165	PRO	0	-0.038	-0.014	11.426	-0.300	-0.300	0.000	0.000	0.000	0.000
166	A	166	LEU	-1	-0.929	-0.957	12.939	-14.908	-14.908	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)