FMO DATABASE

FMODB ID: YV852

Calculation Name: 4EVM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EVM

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	137
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1291217.590919
FMO2-HF: Nuclear repulsion	1237059.417413
FMO2-HF: Total energy	-54158.173506
FMO2-MP2: Total energy	-54317.05208

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:51:GLU)

Summations of interaction energy for fragment #1(A:51:GLU)

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.
-24.268	-25.214	24.239	-12.516	-10.777	0.074

Interaction energy analysis for fragmet #1(A:51:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.893 / q_NPA : -0.935

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	53	ALA	0	-0.010	-0.008	2.840	5.278	8.054	0.406	-1.556	-1.626	-0.002
4	A	54	ASP	-1	-0.758	-0.854	5.057	32.635	32.768	-0.001	-0.004	-0.128	0.000
5	A	55	PHE	0	-0.067	-0.038	6.974	-2.847	-2.847	0.000	0.000	0.000	0.000
6	A	56	GLU	-1	-0.802	-0.881	10.681	19.506	19.506	0.000	0.000	0.000	0.000
7	A	57	LEU	0	-0.038	-0.020	14.133	-0.975	-0.975	0.000	0.000	0.000	0.000
8	A	58	MET	0	-0.019	0.009	16.921	-0.216	-0.216	0.000	0.000	0.000	0.000
9	A	59	GLY	0	0.049	0.027	20.500	0.162	0.162	0.000	0.000	0.000	0.000
10	A	60	VAL	0	-0.060	-0.050	22.131	-0.492	-0.492	0.000	0.000	0.000	0.000
11	A	61	ASP	-1	-0.795	-0.876	23.440	12.906	12.906	0.000	0.000	0.000	0.000
12	A	62	GLY	0	-0.020	-0.004	25.460	-0.136	-0.136	0.000	0.000	0.000	0.000
13	A	63	LYS	1	0.863	0.927	21.329	-13.108	-13.108	0.000	0.000	0.000	0.000
14	A	64	THR	0	-0.036	-0.026	17.721	-0.117	-0.117	0.000	0.000	0.000	0.000
15	A	65	TYR	0	-0.050	-0.034	15.543	0.043	0.043	0.000	0.000	0.000	0.000
16	A	66	ARG	1	0.837	0.882	11.269	-20.259	-20.259	0.000	0.000	0.000	0.000
17	A	67	LEU	0	-0.011	0.006	6.057	-0.609	-0.609	0.000	0.000	0.000	0.000
18	A	68	SER	0	-0.058	-0.075	7.192	0.697	0.697	0.000	0.000	0.000	0.000
19	A	69	ASP	-1	-0.823	-0.894	8.112	22.039	22.039	0.000	0.000	0.000	0.000
20	A	70	TYR	0	-0.077	-0.060	10.088	-2.328	-2.328	0.000	0.000	0.000	0.000
21	A	71	LYS	1	0.832	0.908	1.638	-116.740	-123.080	18.077	-7.411	-4.327	0.089
22	A	72	GLY	0	-0.009	0.000	8.134	-2.599	-2.599	0.000	0.000	0.000	0.000
23	A	73	LYS	1	0.751	0.867	10.834	-20.557	-20.557	0.000	0.000	0.000	0.000
24	A	74	LYS	1	0.838	0.929	10.452	-16.687	-16.687	0.000	0.000	0.000	0.000
25	A	75	VAL	0	0.016	0.002	9.735	-1.405	-1.405	0.000	0.000	0.000	0.000
26	A	76	TYR	0	-0.011	-0.012	11.180	0.212	0.212	0.000	0.000	0.000	0.000
27	A	77	LEU	0	-0.009	-0.001	10.267	-0.276	-0.276	0.000	0.000	0.000	0.000
28	A	78	LYS	1	0.855	0.933	14.189	-12.945	-12.945	0.000	0.000	0.000	0.000
29	A	79	PHE	0	0.020	0.002	12.447	-0.430	-0.430	0.000	0.000	0.000	0.000
30	A	80	TRP	0	-0.041	-0.060	18.151	-0.957	-0.957	0.000	0.000	0.000	0.000
31	A	81	ALA	0	0.045	0.021	21.973	0.225	0.225	0.000	0.000	0.000	0.000
32	A	82	SER	0	-0.052	-0.062	25.104	-0.335	-0.335	0.000	0.000	0.000	0.000
33	A	83	TRP	0	-0.028	-0.005	26.267	-0.275	-0.275	0.000	0.000	0.000	0.000
34	A	84	CYS	0	-0.040	0.013	24.538	0.141	0.141	0.000	0.000	0.000	0.000
35	A	85	SER	0	0.033	0.012	28.336	0.249	0.249	0.000	0.000	0.000	0.000
36	A	86	ILE	0	0.039	0.019	26.807	0.021	0.021	0.000	0.000	0.000	0.000
37	A	88	LEU	0	0.026	0.007	25.987	0.231	0.231	0.000	0.000	0.000	0.000
38	A	89	ALA	0	0.000	-0.001	28.801	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	90	SER	0	0.021	0.005	25.210	-0.033	-0.033	0.000	0.000	0.000	0.000
40	A	91	LEU	0	-0.065	-0.019	24.429	0.505	0.505	0.000	0.000	0.000	0.000
41	A	92	PRO	0	0.021	0.009	26.353	0.274	0.274	0.000	0.000	0.000	0.000
42	A	93	ASP	-1	-0.871	-0.927	25.730	10.692	10.692	0.000	0.000	0.000	0.000
43	A	94	THR	0	-0.038	-0.026	20.893	0.453	0.453	0.000	0.000	0.000	0.000
44	A	95	ASP	-1	-0.794	-0.890	22.905	11.684	11.684	0.000	0.000	0.000	0.000
45	A	96	GLU	-1	-0.804	-0.879	25.374	10.729	10.729	0.000	0.000	0.000	0.000
46	A	97	ILE	0	0.020	0.013	20.240	0.208	0.208	0.000	0.000	0.000	0.000
47	A	98	ALA	0	0.001	0.002	21.043	0.569	0.569	0.000	0.000	0.000	0.000
48	A	99	LYS	1	0.784	0.873	22.056	-10.216	-10.216	0.000	0.000	0.000	0.000
49	A	100	GLU	-1	-0.842	-0.915	24.230	11.369	11.369	0.000	0.000	0.000	0.000
50	A	101	ALA	0	-0.041	-0.004	19.230	0.061	0.061	0.000	0.000	0.000	0.000
51	A	102	GLY	0	0.007	0.006	20.366	0.456	0.456	0.000	0.000	0.000	0.000
52	A	103	ASP	-1	-0.853	-0.940	19.025	16.711	16.711	0.000	0.000	0.000	0.000
53	A	104	ASP	-1	-0.950	-0.951	17.780	16.129	16.129	0.000	0.000	0.000	0.000
54	A	105	TYR	0	-0.122	-0.086	15.100	1.368	1.368	0.000	0.000	0.000	0.000
55	A	106	VAL	0	0.003	0.012	13.631	-0.716	-0.716	0.000	0.000	0.000	0.000
56	A	107	VAL	0	-0.006	0.001	15.107	0.499	0.499	0.000	0.000	0.000	0.000
57	A	108	LEU	0	0.010	0.008	12.706	-0.251	-0.251	0.000	0.000	0.000	0.000
58	A	109	THR	0	-0.049	-0.032	16.626	-0.287	-0.287	0.000	0.000	0.000	0.000
59	A	110	VAL	0	0.005	0.003	15.086	0.175	0.175	0.000	0.000	0.000	0.000
60	A	111	VAL	0	0.017	0.022	18.521	-0.382	-0.382	0.000	0.000	0.000	0.000
61	A	112	SER	0	0.017	-0.007	19.150	0.547	0.547	0.000	0.000	0.000	0.000
62	A	113	PRO	0	-0.005	-0.012	21.706	-0.376	-0.376	0.000	0.000	0.000	0.000
63	A	114	GLY	0	0.014	0.019	24.864	0.190	0.190	0.000	0.000	0.000	0.000
64	A	115	HIS	0	-0.043	-0.021	21.986	-0.121	-0.121	0.000	0.000	0.000	0.000
65	A	116	LYS	1	0.785	0.878	20.485	-12.927	-12.927	0.000	0.000	0.000	0.000
66	A	117	GLY	0	0.050	0.021	25.154	-0.120	-0.120	0.000	0.000	0.000	0.000
67	A	118	GLU	-1	-0.785	-0.830	25.275	10.630	10.630	0.000	0.000	0.000	0.000
68	A	119	GLN	0	-0.026	-0.038	27.757	-0.262	-0.262	0.000	0.000	0.000	0.000
69	A	120	SER	0	0.014	-0.031	28.270	0.440	0.440	0.000	0.000	0.000	0.000
70	A	121	GLU	-1	-0.810	-0.911	25.022	12.135	12.135	0.000	0.000	0.000	0.000
71	A	122	ALA	0	-0.013	-0.006	27.882	0.000	0.000	0.000	0.000	0.000	0.000
72	A	123	ASP	-1	-0.836	-0.874	31.397	8.920	8.920	0.000	0.000	0.000	0.000
73	A	124	PHE	0	0.024	0.018	25.917	-0.111	-0.111	0.000	0.000	0.000	0.000
74	A	125	LYS	1	0.888	0.927	24.896	-11.987	-11.987	0.000	0.000	0.000	0.000
75	A	126	ASN	0	-0.051	-0.013	29.944	-0.199	-0.199	0.000	0.000	0.000	0.000
76	A	127	TRP	0	0.046	0.026	28.603	-0.020	-0.020	0.000	0.000	0.000	0.000
77	A	128	TYR	0	0.042	0.004	26.923	-0.066	-0.066	0.000	0.000	0.000	0.000
78	A	129	LYS	1	0.829	0.896	31.041	-9.260	-9.260	0.000	0.000	0.000	0.000
79	A	130	GLY	0	-0.023	0.005	33.956	-0.233	-0.233	0.000	0.000	0.000	0.000
80	A	131	LEU	0	-0.076	-0.031	29.093	-0.066	-0.066	0.000	0.000	0.000	0.000
81	A	132	ASP	-1	-0.845	-0.906	32.176	9.275	9.275	0.000	0.000	0.000	0.000
82	A	133	TYR	0	-0.006	-0.009	27.158	-0.069	-0.069	0.000	0.000	0.000	0.000
83	A	134	LYS	1	0.835	0.888	27.429	-9.057	-9.057	0.000	0.000	0.000	0.000
84	A	135	ASN	0	-0.075	-0.050	24.940	0.151	0.151	0.000	0.000	0.000	0.000
85	A	136	LEU	0	-0.009	0.001	21.984	0.651	0.651	0.000	0.000	0.000	0.000
86	A	137	PRO	0	0.006	0.020	18.820	-0.329	-0.329	0.000	0.000	0.000	0.000
87	A	138	VAL	0	-0.025	0.001	20.407	0.225	0.225	0.000	0.000	0.000	0.000
88	A	139	LEU	0	-0.007	-0.001	15.370	-0.446	-0.446	0.000	0.000	0.000	0.000
89	A	140	VAL	0	0.007	-0.006	19.367	-0.345	-0.345	0.000	0.000	0.000	0.000
90	A	141	ASP	-1	-0.736	-0.848	16.467	16.884	16.884	0.000	0.000	0.000	0.000
91	A	142	PRO	0	0.007	-0.006	19.061	-0.198	-0.198	0.000	0.000	0.000	0.000
92	A	143	SER	0	-0.109	-0.066	17.539	-0.230	-0.230	0.000	0.000	0.000	0.000
93	A	144	GLY	0	0.022	0.013	18.854	-0.122	-0.122	0.000	0.000	0.000	0.000
94	A	145	LYS	1	0.975	0.988	13.915	-16.567	-16.567	0.000	0.000	0.000	0.000
95	A	146	LEU	0	0.033	0.023	11.914	0.808	0.808	0.000	0.000	0.000	0.000
96	A	147	LEU	0	-0.038	-0.034	13.614	0.222	0.222	0.000	0.000	0.000	0.000
97	A	148	GLU	-1	-0.986	-0.978	13.687	17.363	17.363	0.000	0.000	0.000	0.000
98	A	149	THR	0	0.012	-0.009	9.304	-0.036	-0.036	0.000	0.000	0.000	0.000
99	A	150	TYR	0	0.003	0.006	7.765	1.532	1.532	0.000	0.000	0.000	0.000
100	A	151	GLY	0	-0.007	0.009	11.017	-0.711	-0.711	0.000	0.000	0.000	0.000
101	A	152	VAL	0	-0.002	0.004	13.539	-0.949	-0.949	0.000	0.000	0.000	0.000
102	A	153	ARG	1	0.948	0.973	16.463	-14.050	-14.050	0.000	0.000	0.000	0.000
103	A	154	SER	0	-0.019	-0.005	19.301	-0.557	-0.557	0.000	0.000	0.000	0.000
104	A	155	TYR	0	0.001	0.023	20.090	0.409	0.409	0.000	0.000	0.000	0.000
105	A	156	PRO	0	0.056	-0.004	21.076	-0.517	-0.517	0.000	0.000	0.000	0.000
106	A	157	THR	0	-0.062	-0.037	15.314	-0.221	-0.221	0.000	0.000	0.000	0.000
107	A	158	GLN	0	0.006	0.018	16.285	0.611	0.611	0.000	0.000	0.000	0.000
108	A	159	ALA	0	-0.001	-0.010	10.705	0.145	0.145	0.000	0.000	0.000	0.000
109	A	160	PHE	0	0.027	0.010	10.768	-0.611	-0.611	0.000	0.000	0.000	0.000
110	A	161	ILE	0	0.012	0.007	5.240	0.666	0.666	0.000	0.000	0.000	0.000
111	A	162	ASP	-1	-0.784	-0.893	5.885	40.313	40.313	0.000	0.000	0.000	0.000
112	A	163	LYS	1	0.931	0.959	7.447	-20.336	-20.336	0.000	0.000	0.000	0.000
113	A	164	GLU	-1	-0.874	-0.919	5.304	44.173	44.173	0.000	0.000	0.000	0.000
114	A	165	GLY	0	0.045	0.020	2.798	14.036	15.035	0.171	-0.347	-0.823	0.000
115	A	166	LYS	1	0.830	0.915	2.095	-51.031	-48.612	5.543	-4.366	-3.596	-0.013
116	A	167	LEU	0	-0.018	-0.006	2.993	-4.844	-5.777	0.043	1.168	-0.277	0.000
117	A	168	VAL	0	-0.018	0.001	5.665	-0.777	-0.777	0.000	0.000	0.000	0.000
118	A	169	LYS	1	0.869	0.934	7.984	-17.574	-17.574	0.000	0.000	0.000	0.000
119	A	170	THR	0	0.016	0.012	10.264	0.499	0.499	0.000	0.000	0.000	0.000
120	A	171	HIS	0	0.049	0.009	12.644	-0.051	-0.051	0.000	0.000	0.000	0.000
121	A	172	PRO	0	-0.009	0.020	16.469	-0.096	-0.096	0.000	0.000	0.000	0.000
122	A	173	GLY	0	0.026	0.003	18.910	-0.431	-0.431	0.000	0.000	0.000	0.000
123	A	174	PHE	0	-0.008	-0.016	21.367	0.481	0.481	0.000	0.000	0.000	0.000
124	A	175	MET	0	-0.071	-0.022	18.450	0.471	0.471	0.000	0.000	0.000	0.000
125	A	176	GLU	-1	-0.799	-0.889	22.904	10.982	10.982	0.000	0.000	0.000	0.000
126	A	177	LYS	1	0.895	0.931	23.470	-10.668	-10.668	0.000	0.000	0.000	0.000
127	A	178	ASP	-1	-0.813	-0.927	23.039	12.175	12.175	0.000	0.000	0.000	0.000
128	A	179	ALA	0	-0.021	-0.001	22.408	0.448	0.448	0.000	0.000	0.000	0.000
129	A	180	ILE	0	-0.039	-0.014	18.124	0.805	0.805	0.000	0.000	0.000	0.000
130	A	181	LEU	0	0.045	0.023	18.399	0.896	0.896	0.000	0.000	0.000	0.000
131	A	182	GLN	0	-0.056	-0.034	19.590	0.134	0.134	0.000	0.000	0.000	0.000
132	A	183	THR	0	-0.051	-0.038	14.711	0.482	0.482	0.000	0.000	0.000	0.000
133	A	184	LEU	0	0.003	0.003	13.912	1.189	1.189	0.000	0.000	0.000	0.000
134	A	185	LYS	1	0.815	0.910	15.746	-11.860	-11.860	0.000	0.000	0.000	0.000
135	A	186	GLU	-1	-0.872	-0.927	16.061	14.982	14.982	0.000	0.000	0.000	0.000
136	A	187	LEU	0	-0.048	-0.003	10.526	1.015	1.015	0.000	0.000	0.000	0.000
137	A	188	ALA	0	0.017	0.004	12.133	-0.762	-0.762	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:51:GLU)