FMO DATABASE

FMODB ID: Z23JN

Calculation Name: 1EVS-A-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1EVS

Chain ID: A

ChEMBL ID:

UniProt ID: P13725

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	164
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1686402.474751
FMO2-HF: Nuclear repulsion	1619133.93435
FMO2-HF: Total energy	-67268.5404
FMO2-MP2: Total energy	-67461.711309

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:3:ACE )

Summations of interaction energy for fragment #1(A:3: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.
1.56	2.639	0.065	-0.445	-0.698	-0.001

Interaction energy analysis for fragmet #1(A:3:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : -0.003

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	5	SER	0	-0.002	0.010	3.851	0.981	1.815	-0.005	-0.382	-0.447	-0.001
4	A	127	CYS	0	0.000	-0.008	5.519	0.113	0.113	0.000	0.000	0.000	0.000
5	A	7	SER	0	0.008	0.015	7.760	0.016	0.016	0.000	0.000	0.000	0.000
6	A	8	LYS	1	0.835	0.916	9.518	0.226	0.226	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.798	-0.872	11.854	0.119	0.119	0.000	0.000	0.000	0.000
8	A	10	TYR	0	0.002	-0.036	13.682	0.040	0.040	0.000	0.000	0.000	0.000
9	A	11	ARG	1	0.976	0.969	14.901	-0.087	-0.087	0.000	0.000	0.000	0.000
10	A	12	VAL	0	0.043	0.048	11.136	0.020	0.020	0.000	0.000	0.000	0.000
11	A	13	LEU	0	0.008	0.014	8.405	0.054	0.054	0.000	0.000	0.000	0.000
12	A	14	LEU	0	-0.033	-0.015	11.116	0.037	0.037	0.000	0.000	0.000	0.000
13	A	15	GLY	0	0.058	0.039	13.834	0.009	0.009	0.000	0.000	0.000	0.000
14	A	16	GLN	0	-0.033	-0.034	7.971	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	17	LEU	0	-0.021	-0.007	9.745	0.044	0.044	0.000	0.000	0.000	0.000
16	A	18	GLN	0	-0.013	-0.015	11.446	0.002	0.002	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.986	1.008	12.189	-0.408	-0.408	0.000	0.000	0.000	0.000
18	A	20	GLN	0	-0.028	-0.022	7.571	0.059	0.059	0.000	0.000	0.000	0.000
19	A	21	THR	0	-0.046	-0.048	11.663	-0.054	-0.054	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.833	-0.917	14.272	0.150	0.150	0.000	0.000	0.000	0.000
21	A	23	LEU	0	-0.033	-0.008	13.156	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	24	MET	0	-0.099	-0.046	11.495	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	25	GLN	0	0.025	0.041	15.862	-0.043	-0.043	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.866	-0.907	18.968	0.132	0.132	0.000	0.000	0.000	0.000
25	A	27	THR	0	0.072	0.022	20.202	0.006	0.006	0.000	0.000	0.000	0.000
26	A	28	SER	0	-0.039	-0.020	22.216	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	29	ARG	1	0.837	0.904	12.792	-0.283	-0.283	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.030	-0.020	15.949	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	31	LEU	0	0.022	0.008	19.999	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.870	-0.943	23.443	0.076	0.076	0.000	0.000	0.000	0.000
31	A	33	PRO	0	-0.036	-0.009	20.906	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	34	TYR	0	-0.030	-0.013	23.183	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	35	ILE	0	-0.015	-0.022	24.756	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	36	ARG	1	0.853	0.909	24.663	-0.081	-0.081	0.000	0.000	0.000	0.000
35	A	37	ILE	0	0.005	0.018	24.569	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	38	GLN	0	-0.002	-0.002	27.298	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	39	GLY	0	-0.025	-0.013	29.900	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	40	LEU	0	-0.056	-0.046	29.952	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	41	ASP	-1	-0.892	-0.942	31.543	0.049	0.049	0.000	0.000	0.000	0.000
40	A	42	VAL	0	0.025	0.018	33.272	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	43	PRO	0	0.023	-0.013	36.610	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.992	0.988	37.715	-0.021	-0.021	0.000	0.000	0.000	0.000
43	A	45	LEU	0	0.032	0.020	35.472	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	46	ARG	1	0.916	0.965	29.239	-0.052	-0.052	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.908	-0.941	33.434	0.026	0.026	0.000	0.000	0.000	0.000
46	A	48	HIS	0	-0.044	-0.002	35.340	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	167	CYS	0	-0.078	-0.018	25.636	0.003	0.003	0.000	0.000	0.000	0.000
48	A	50	ARG	1	0.968	0.980	29.977	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.747	-0.846	27.335	0.029	0.029	0.000	0.000	0.000	0.000
50	A	52	ARG	1	0.959	0.976	28.920	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	53	PRO	0	0.004	-0.008	29.900	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	54	GLY	0	0.037	0.017	30.308	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	55	ALA	0	-0.062	-0.014	26.627	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	56	PHE	0	-0.003	-0.005	20.652	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	57	PRO	0	0.019	0.019	22.923	0.003	0.003	0.000	0.000	0.000	0.000
56	A	58	SER	0	0.081	0.054	24.903	0.007	0.007	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.784	-0.894	25.076	0.057	0.057	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.952	-0.969	26.152	0.017	0.017	0.000	0.000	0.000	0.000
59	A	61	THR	0	0.017	-0.002	26.325	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.061	-0.041	21.355	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.822	0.878	24.073	-0.054	-0.054	0.000	0.000	0.000	0.000
62	A	64	GLY	0	-0.005	0.009	26.047	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.029	0.005	23.040	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	66	GLY	0	0.029	0.030	24.858	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.894	0.949	19.319	-0.037	-0.037	0.000	0.000	0.000	0.000
66	A	68	ARG	1	0.898	0.925	17.752	0.091	0.091	0.000	0.000	0.000	0.000
67	A	69	GLY	0	0.059	0.026	19.689	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	70	PHE	0	0.026	0.015	17.213	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	71	LEU	0	0.018	0.011	14.392	0.000	0.000	0.000	0.000	0.000	0.000
70	A	72	GLN	0	-0.027	-0.019	16.218	-0.024	-0.024	0.000	0.000	0.000	0.000
71	A	73	THR	0	0.022	0.013	18.510	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.008	0.009	14.034	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	75	ASN	0	0.047	0.005	12.926	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	76	ALA	0	0.001	0.007	15.265	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	77	THR	0	-0.017	-0.008	18.397	0.000	0.000	0.000	0.000	0.000	0.000
76	A	78	LEU	0	0.016	0.003	12.208	0.001	0.001	0.000	0.000	0.000	0.000
77	A	79	GLY	0	0.025	0.023	15.786	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	80	CYS	0	-0.016	0.005	16.697	0.001	0.001	0.000	0.000	0.000	0.000
79	A	81	VAL	0	0.010	-0.006	16.737	0.005	0.005	0.000	0.000	0.000	0.000
80	A	82	LEU	0	-0.014	-0.004	12.155	0.000	0.000	0.000	0.000	0.000	0.000
81	A	83	HIS	0	-0.051	-0.038	16.235	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	84	ARG	1	0.934	0.971	19.502	0.031	0.031	0.000	0.000	0.000	0.000
83	A	85	LEU	0	0.009	-0.001	15.694	0.007	0.007	0.000	0.000	0.000	0.000
84	A	86	ALA	0	-0.002	0.016	18.116	0.004	0.004	0.000	0.000	0.000	0.000
85	A	87	ASP	-1	-0.801	-0.873	19.442	-0.023	-0.023	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.050	-0.046	21.987	0.005	0.005	0.000	0.000	0.000	0.000
87	A	89	GLU	-1	-0.935	-0.973	17.732	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	90	GLN	0	-0.066	-0.029	21.716	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.722	0.841	24.036	0.022	0.022	0.000	0.000	0.000	0.000
90	A	92	LEU	0	-0.022	0.007	21.988	0.005	0.005	0.000	0.000	0.000	0.000
91	A	93	PRO	0	-0.005	0.008	25.871	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	94	LYS	1	0.954	0.971	25.700	0.014	0.014	0.000	0.000	0.000	0.000
93	A	95	ALA	0	0.054	0.017	23.670	0.002	0.002	0.000	0.000	0.000	0.000
94	A	96	GLN	0	0.014	0.006	25.789	0.004	0.004	0.000	0.000	0.000	0.000
95	A	97	ASP	-1	-0.900	-0.955	28.978	0.003	0.003	0.000	0.000	0.000	0.000
96	A	98	LEU	0	-0.058	-0.018	25.373	0.001	0.001	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.873	-0.925	30.017	0.029	0.029	0.000	0.000	0.000	0.000
98	A	100	ARG	1	0.940	0.972	32.560	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	101	SER	0	-0.068	-0.034	32.540	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	102	GLY	0	-0.014	0.001	34.242	0.001	0.001	0.000	0.000	0.000	0.000
101	A	103	LEU	0	-0.092	-0.041	29.014	0.003	0.003	0.000	0.000	0.000	0.000
102	A	104	ASN	0	0.065	0.020	26.850	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	105	ILE	0	0.065	0.024	22.935	0.000	0.000	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.861	-0.923	21.740	0.120	0.120	0.000	0.000	0.000	0.000
105	A	107	ASP	-1	-0.856	-0.927	21.440	0.083	0.083	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.026	-0.026	20.906	0.002	0.002	0.000	0.000	0.000	0.000
107	A	109	GLU	-1	-0.863	-0.935	18.288	0.097	0.097	0.000	0.000	0.000	0.000
108	A	110	LYS	1	0.878	0.941	16.759	-0.107	-0.107	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.042	-0.018	16.462	0.014	0.014	0.000	0.000	0.000	0.000
110	A	112	GLN	0	0.019	0.017	15.545	0.002	0.002	0.000	0.000	0.000	0.000
111	A	113	MET	0	-0.012	0.002	10.602	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	114	ALA	0	-0.036	-0.010	11.559	0.031	0.031	0.000	0.000	0.000	0.000
113	A	115	ARG	1	1.023	1.007	11.182	0.207	0.207	0.000	0.000	0.000	0.000
114	A	116	PRO	0	0.030	0.004	7.911	-0.053	-0.053	0.000	0.000	0.000	0.000
115	A	117	ASN	0	0.040	0.020	6.944	0.180	0.180	0.000	0.000	0.000	0.000
116	A	118	ILE	0	0.003	0.000	8.388	0.068	0.068	0.000	0.000	0.000	0.000
117	A	119	LEU	0	-0.047	-0.023	6.976	-0.041	-0.041	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.037	0.024	4.180	-0.213	-0.189	0.001	-0.018	-0.007	0.000
119	A	121	LEU	0	-0.005	0.002	5.088	-0.085	-0.071	0.000	-0.002	-0.011	0.000
120	A	122	ARG	1	0.884	0.926	7.820	0.143	0.143	0.000	0.000	0.000	0.000
121	A	123	ASN	0	0.015	0.015	3.079	0.178	0.385	0.069	-0.043	-0.233	0.000
122	A	124	ASN	0	0.039	0.012	5.238	-0.057	-0.057	0.000	0.000	0.000	0.000
123	A	125	ILE	0	-0.020	-0.007	6.962	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	126	TYR	0	0.014	0.015	9.046	0.010	0.010	0.000	0.000	0.000	0.000
125	A	128	MET	0	0.027	0.003	9.873	0.029	0.029	0.000	0.000	0.000	0.000
126	A	129	ALA	0	0.007	0.007	12.523	0.009	0.009	0.000	0.000	0.000	0.000
127	A	130	GLN	0	-0.067	-0.032	12.894	0.000	0.000	0.000	0.000	0.000	0.000
128	A	131	LEU	0	-0.046	-0.027	13.003	0.011	0.011	0.000	0.000	0.000	0.000
129	A	132	LEU	0	-0.076	-0.018	16.130	0.019	0.019	0.000	0.000	0.000	0.000
130	A	133	ASP	-1	-0.852	-0.915	18.815	-0.047	-0.047	0.000	0.000	0.000	0.000
131	A	134	ASN	0	-0.045	-0.040	21.236	0.002	0.002	0.000	0.000	0.000	0.000
132	A	135	NME	0	0.067	0.060	23.096	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	155	ACE	0	0.015	-0.004	37.011	0.000	0.000	0.000	0.000	0.000	0.000
134	A	156	ALA	0	0.003	-0.003	35.605	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	157	SER	0	-0.004	0.014	34.740	0.002	0.002	0.000	0.000	0.000	0.000
136	A	158	ASP	-1	-0.793	-0.896	36.128	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	159	ALA	0	-0.002	-0.030	33.978	0.000	0.000	0.000	0.000	0.000	0.000
138	A	160	PHE	0	0.024	0.023	33.566	0.002	0.002	0.000	0.000	0.000	0.000
139	A	161	GLN	0	0.041	0.010	34.403	0.003	0.003	0.000	0.000	0.000	0.000
140	A	162	ARG	1	0.925	0.941	30.791	0.010	0.010	0.000	0.000	0.000	0.000
141	A	163	LYS	1	0.957	1.007	29.667	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	164	LEU	0	0.061	0.024	29.609	0.004	0.004	0.000	0.000	0.000	0.000
143	A	165	GLU	-1	-0.900	-0.940	29.687	0.007	0.007	0.000	0.000	0.000	0.000
144	A	166	GLY	0	0.003	0.003	26.187	0.001	0.001	0.000	0.000	0.000	0.000
145	A	168	ARG	1	0.795	0.895	27.036	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	169	PHE	0	-0.023	-0.013	20.503	0.002	0.002	0.000	0.000	0.000	0.000
147	A	170	LEU	0	0.021	0.003	20.507	0.004	0.004	0.000	0.000	0.000	0.000
148	A	171	HIS	0	-0.020	-0.005	22.834	0.013	0.013	0.000	0.000	0.000	0.000
149	A	172	GLY	0	0.009	-0.004	24.855	0.005	0.005	0.000	0.000	0.000	0.000
150	A	173	TYR	0	-0.012	-0.003	14.493	0.009	0.009	0.000	0.000	0.000	0.000
151	A	174	HIS	0	0.046	0.011	18.832	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	175	ARG	1	0.803	0.875	21.287	-0.031	-0.031	0.000	0.000	0.000	0.000
153	A	176	PHE	0	0.003	-0.010	17.620	0.001	0.001	0.000	0.000	0.000	0.000
154	A	177	MET	0	-0.019	-0.026	14.326	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	178	HIS	0	0.004	0.001	18.727	0.005	0.005	0.000	0.000	0.000	0.000
156	A	179	SER	0	0.005	-0.008	21.344	0.000	0.000	0.000	0.000	0.000	0.000
157	A	180	VAL	0	-0.046	-0.019	16.081	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	181	GLY	0	0.070	0.043	17.704	0.003	0.003	0.000	0.000	0.000	0.000
159	A	182	ARG	1	0.891	0.950	18.639	-0.116	-0.116	0.000	0.000	0.000	0.000
160	A	183	VAL	0	-0.022	0.002	20.506	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	184	PHE	0	0.031	0.006	14.126	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	185	SER	0	-0.089	-0.041	18.696	0.003	0.003	0.000	0.000	0.000	0.000
163	A	186	LYS	1	0.889	0.938	20.792	-0.069	-0.069	0.000	0.000	0.000	0.000
164	A	187	TRP	-1	-0.849	-0.922	16.587	0.069	0.069	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:3:ACE )