FMO DATABASE

FMODB ID: XV41X

Calculation Name: 3EY6-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EY6

Chain ID: A

ChEMBL ID:

UniProt ID: Q14318

Base Structure: X-ray

Registration Date: 2017-11-22

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. 1.20171117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	119
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-905925.216296
FMO2-HF: Nuclear repulsion	860704.265473
FMO2-HF: Total energy	-45220.950823
FMO2-MP2: Total energy	-45350.392537

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:33:MET)

Summations of interaction energy for fragment #1(A:33: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.
-65.294	-63.29	-0.01	-0.761	-1.231	0

Interaction energy analysis for fragmet #1(A:33:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.844 / q_NPA : 0.912

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].
3	A	35	GLU	-1	-0.890	-0.932	3.852	-37.361	-35.602	-0.008	-0.740	-1.010
4	A	36	TRP	0	-0.054	-0.031	6.676	0.427	0.427	0.000	0.000	0.000
5	A	37	LEU	0	0.029	0.022	9.566	0.445	0.445	0.000	0.000	0.000
6	A	38	ASP	-1	-0.852	-0.935	12.709	-16.284	-16.284	0.000	0.000	0.000
7	A	39	ILE	0	-0.032	-0.027	16.021	0.390	0.390	0.000	0.000	0.000
8	A	40	LEU	0	-0.006	-0.008	18.130	0.635	0.635	0.000	0.000	0.000
9	A	41	GLY	0	-0.015	0.016	19.911	0.689	0.689	0.000	0.000	0.000
10	A	42	ASN	0	-0.014	-0.021	21.187	-0.035	-0.035	0.000	0.000	0.000
11	A	43	GLY	0	0.019	0.005	18.472	0.350	0.350	0.000	0.000	0.000
12	A	44	LEU	0	-0.056	-0.026	18.899	-0.394	-0.394	0.000	0.000	0.000
13	A	45	LEU	0	0.007	0.017	18.405	0.228	0.228	0.000	0.000	0.000
14	A	46	ARG	1	0.919	0.981	12.070	21.055	21.055	0.000	0.000	0.000
15	A	47	LYS	1	0.899	0.949	11.515	24.581	24.581	0.000	0.000	0.000
16	A	48	LYS	1	0.885	0.937	3.629	52.879	53.004	-0.001	-0.014	-0.109
17	A	49	THR	0	-0.028	-0.018	6.725	1.246	1.246	0.000	0.000	0.000
18	A	50	LEU	0	-0.066	-0.044	5.651	-8.679	-8.679	0.000	0.000	0.000
19	A	51	VAL	0	0.003	0.001	6.050	-5.610	-5.610	0.000	0.000	0.000
20	A	52	PRO	0	-0.039	-0.037	4.505	1.690	1.810	-0.001	-0.007	-0.112
21	A	53	GLY	0	0.103	0.075	7.882	0.956	0.956	0.000	0.000	0.000
22	A	54	PRO	0	-0.030	-0.007	9.133	-1.632	-1.632	0.000	0.000	0.000
23	A	55	PRO	0	0.006	-0.021	9.366	0.605	0.605	0.000	0.000	0.000
24	A	56	GLY	0	0.004	0.006	11.363	0.872	0.872	0.000	0.000	0.000
25	A	57	SER	0	-0.071	-0.014	11.843	0.827	0.827	0.000	0.000	0.000
26	A	58	SER	0	0.017	0.000	14.113	0.007	0.007	0.000	0.000	0.000
27	A	59	ARG	1	0.955	0.987	13.599	18.221	18.221	0.000	0.000	0.000
28	A	60	PRO	0	-0.003	0.021	17.532	0.679	0.679	0.000	0.000	0.000
29	A	61	VAL	0	-0.028	-0.015	20.920	-0.131	-0.131	0.000	0.000	0.000
30	A	62	LYS	1	0.891	0.935	23.985	12.066	12.066	0.000	0.000	0.000
31	A	63	GLY	0	0.000	0.001	26.510	0.257	0.257	0.000	0.000	0.000
32	A	64	GLN	0	-0.029	-0.016	23.867	-0.224	-0.224	0.000	0.000	0.000
33	A	65	VAL	0	0.004	0.005	27.437	-0.119	-0.119	0.000	0.000	0.000
34	A	66	VAL	0	-0.019	-0.011	22.726	-0.307	-0.307	0.000	0.000	0.000
35	A	67	THR	0	0.009	0.004	23.701	0.530	0.530	0.000	0.000	0.000
36	A	68	VAL	0	-0.027	-0.025	20.141	-0.743	-0.743	0.000	0.000	0.000
37	A	69	HIS	0	-0.079	-0.028	18.894	0.229	0.229	0.000	0.000	0.000
38	A	70	LEU	0	-0.008	-0.004	18.874	-0.950	-0.950	0.000	0.000	0.000
39	A	71	GLN	0	0.033	0.025	16.879	1.243	1.243	0.000	0.000	0.000
40	A	72	THR	0	0.005	-0.003	18.993	-0.585	-0.585	0.000	0.000	0.000
41	A	73	SER	0	-0.029	-0.014	18.698	0.382	0.382	0.000	0.000	0.000
42	A	74	LEU	0	0.039	0.013	20.863	-0.226	-0.226	0.000	0.000	0.000
43	A	75	GLU	-1	-0.925	-0.956	19.815	-14.149	-14.149	0.000	0.000	0.000
44	A	76	ASN	0	-0.030	-0.023	19.775	-0.722	-0.722	0.000	0.000	0.000
45	A	77	GLY	0	0.021	0.012	19.857	0.009	0.009	0.000	0.000	0.000
46	A	78	THR	0	-0.047	-0.019	20.787	0.207	0.207	0.000	0.000	0.000
47	A	79	ARG	1	0.870	0.929	20.692	14.150	14.150	0.000	0.000	0.000
48	A	80	VAL	0	-0.019	-0.019	23.494	0.483	0.483	0.000	0.000	0.000
49	A	81	GLN	0	-0.069	-0.032	24.302	0.593	0.593	0.000	0.000	0.000
50	A	82	GLU	-1	-0.854	-0.932	21.628	-14.785	-14.785	0.000	0.000	0.000
51	A	83	GLU	-1	-0.873	-0.925	23.415	-10.621	-10.621	0.000	0.000	0.000
52	A	84	PRO	0	0.002	-0.002	22.921	-0.643	-0.643	0.000	0.000	0.000
53	A	85	GLU	-1	-0.971	-0.999	23.526	-11.796	-11.796	0.000	0.000	0.000
54	A	86	LEU	0	0.003	0.016	24.199	0.517	0.517	0.000	0.000	0.000
55	A	87	VAL	0	0.004	-0.003	25.366	-0.443	-0.443	0.000	0.000	0.000
56	A	88	PHE	0	-0.007	-0.010	23.121	0.193	0.193	0.000	0.000	0.000
57	A	89	THR	0	0.043	0.026	27.626	-0.317	-0.317	0.000	0.000	0.000
58	A	90	LEU	0	-0.010	0.004	22.528	-0.057	-0.057	0.000	0.000	0.000
59	A	91	GLY	0	-0.005	-0.023	26.644	0.211	0.211	0.000	0.000	0.000
60	A	92	ASP	-1	-0.893	-0.930	28.401	-9.652	-9.652	0.000	0.000	0.000
61	A	93	CYS	0	-0.073	-0.051	29.662	-0.214	-0.214	0.000	0.000	0.000
62	A	94	ASP	-1	-0.918	-0.958	31.521	-9.670	-9.670	0.000	0.000	0.000
63	A	95	VAL	0	-0.026	0.007	25.461	-0.158	-0.158	0.000	0.000	0.000
64	A	96	ILE	0	-0.020	0.000	23.518	-0.104	-0.104	0.000	0.000	0.000
65	A	97	GLN	0	0.075	0.010	24.766	-0.578	-0.578	0.000	0.000	0.000
66	A	98	ALA	0	0.004	0.001	20.308	-0.481	-0.481	0.000	0.000	0.000
67	A	99	LEU	0	-0.004	0.018	19.659	-0.973	-0.973	0.000	0.000	0.000
68	A	100	ASP	-1	-0.834	-0.921	21.338	-12.587	-12.587	0.000	0.000	0.000
69	A	101	LEU	0	-0.011	-0.017	21.423	-0.135	-0.135	0.000	0.000	0.000
70	A	102	SER	0	-0.063	-0.057	16.431	-0.782	-0.782	0.000	0.000	0.000
71	A	103	VAL	0	0.044	0.008	17.258	-0.932	-0.932	0.000	0.000	0.000
72	A	104	PRO	0	-0.002	0.003	18.549	-0.421	-0.421	0.000	0.000	0.000
73	A	105	LEU	0	-0.062	-0.037	15.456	-0.167	-0.167	0.000	0.000	0.000
74	A	106	MET	0	-0.131	-0.050	13.814	-1.275	-1.275	0.000	0.000	0.000
75	A	107	ASP	-1	-0.850	-0.926	11.237	-20.299	-20.299	0.000	0.000	0.000
76	A	108	VAL	0	-0.034	-0.036	14.206	-0.414	-0.414	0.000	0.000	0.000
77	A	109	GLY	0	-0.012	-0.016	14.541	-0.336	-0.336	0.000	0.000	0.000
78	A	110	GLU	-1	-0.810	-0.876	10.510	-27.236	-27.236	0.000	0.000	0.000
79	A	111	THR	0	-0.008	-0.015	10.877	1.544	1.544	0.000	0.000	0.000
80	A	112	ALA	0	-0.028	-0.026	10.004	-3.617	-3.617	0.000	0.000	0.000
81	A	113	MET	0	0.006	0.021	10.422	1.851	1.851	0.000	0.000	0.000
82	A	114	VAL	0	-0.011	-0.018	11.985	-1.064	-1.064	0.000	0.000	0.000
83	A	115	THR	0	-0.037	-0.014	13.776	0.322	0.322	0.000	0.000	0.000
84	A	116	ALA	0	-0.004	-0.012	16.240	-0.058	-0.058	0.000	0.000	0.000
85	A	117	ASP	-1	-0.775	-0.893	19.741	-11.955	-11.955	0.000	0.000	0.000
86	A	118	SER	0	0.047	0.036	22.865	0.226	0.226	0.000	0.000	0.000
87	A	119	LYS	1	0.915	0.962	25.962	11.517	11.517	0.000	0.000	0.000
88	A	120	TYR	0	-0.035	-0.019	22.973	0.256	0.256	0.000	0.000	0.000
89	A	121	CYS	0	-0.027	-0.007	23.109	-0.426	-0.426	0.000	0.000	0.000
90	A	122	TYR	0	0.046	0.011	25.661	0.153	0.153	0.000	0.000	0.000
91	A	123	GLY	0	0.003	0.014	28.438	0.415	0.415	0.000	0.000	0.000
92	A	124	PRO	0	0.015	-0.017	30.287	-0.060	-0.060	0.000	0.000	0.000
93	A	125	GLN	0	-0.015	0.003	32.988	0.426	0.426	0.000	0.000	0.000
94	A	126	GLY	0	0.016	0.029	30.943	0.162	0.162	0.000	0.000	0.000
95	A	127	ARG	1	0.921	0.952	27.544	10.816	10.816	0.000	0.000	0.000
96	A	128	SER	0	-0.036	0.012	31.789	-0.140	-0.140	0.000	0.000	0.000
97	A	129	PRO	0	0.022	-0.011	33.278	-0.077	-0.077	0.000	0.000	0.000
98	A	130	TYR	0	0.007	-0.018	29.747	0.098	0.098	0.000	0.000	0.000
99	A	131	ILE	0	-0.006	0.014	26.165	-0.329	-0.329	0.000	0.000	0.000
100	A	132	PRO	0	0.017	0.011	28.876	0.283	0.283	0.000	0.000	0.000
101	A	133	PRO	0	-0.008	-0.010	30.228	-0.303	-0.303	0.000	0.000	0.000
102	A	134	HIS	0	-0.006	-0.021	29.541	-0.178	-0.178	0.000	0.000	0.000
103	A	135	ALA	0	-0.012	0.010	26.093	-0.285	-0.285	0.000	0.000	0.000
104	A	136	ALA	0	0.028	0.021	21.555	-0.116	-0.116	0.000	0.000	0.000
105	A	137	LEU	0	-0.048	-0.037	21.112	0.179	0.179	0.000	0.000	0.000
106	A	138	CYS	0	-0.029	-0.017	16.011	-0.783	-0.783	0.000	0.000	0.000
107	A	139	LEU	0	0.002	-0.005	16.748	0.779	0.779	0.000	0.000	0.000
108	A	140	GLU	-1	-0.900	-0.952	13.228	-23.202	-23.202	0.000	0.000	0.000
109	A	141	VAL	0	0.007	-0.008	14.644	1.384	1.384	0.000	0.000	0.000
110	A	142	THR	0	0.025	0.028	14.665	-2.053	-2.053	0.000	0.000	0.000
111	A	143	LEU	0	0.002	0.014	16.034	1.313	1.313	0.000	0.000	0.000
112	A	144	LYS	1	0.907	0.959	17.586	13.355	13.355	0.000	0.000	0.000
113	A	145	THR	0	-0.013	-0.014	20.004	-0.037	-0.037	0.000	0.000	0.000
114	A	146	ALA	0	0.041	0.017	21.681	-0.110	-0.110	0.000	0.000	0.000
115	A	147	VAL	0	-0.041	-0.005	23.444	0.024	0.024	0.000	0.000	0.000
116	A	148	ASP	-1	-0.858	-0.922	26.866	-10.486	-10.486	0.000	0.000	0.000
117	A	149	GLY	0	0.020	0.013	29.272	0.103	0.103	0.000	0.000	0.000
118	A	150	PRO	0	-0.043	-0.020	31.908	0.146	0.146	0.000	0.000	0.000
119	A	0	NME	0	0.007	0.006	35.490	0.008	0.008	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:MET)