FMO DATABASE

FMODB ID: JQJ99

Calculation Name: 4MVE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4MVE

Chain ID: A

ChEMBL ID:

UniProt ID: D1A7M7

Base Structure: X-ray

Registration Date: 2023-09-24

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	148
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1467303.939214
FMO2-HF: Nuclear repulsion	1407211.345766
FMO2-HF: Total energy	-60092.593448
FMO2-MP2: Total energy	-60263.928686

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.
-26.482	-24.212	17.167	-9.32	-10.116	-0.09

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 : 0 / q_Mulliken : -0.014 / q_NPA : -0.023

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	ALA	0	0.016	0.020	2.956	-1.806	0.232	0.017	-0.918	-1.136	0.002
4	A	4	GLU	-1	-0.791	-0.896	1.882	-23.533	-24.050	13.800	-7.317	-5.967	-0.086
5	A	5	GLN	0	-0.039	-0.025	2.242	-0.102	0.434	3.352	-1.073	-2.814	-0.006
6	A	6	ARG	1	0.846	0.887	5.370	0.650	0.764	-0.001	-0.006	-0.107	0.000
7	A	7	LEU	0	0.047	0.026	7.955	0.372	0.372	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.011	-0.002	8.305	0.312	0.312	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.888	0.943	9.039	0.143	0.143	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.044	0.029	11.547	0.096	0.096	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.008	-0.007	11.652	0.058	0.058	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.075	-0.036	13.802	0.075	0.075	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.082	-0.073	15.538	0.035	0.035	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.022	0.024	17.573	0.039	0.039	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.869	-0.896	17.177	-0.144	-0.144	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.880	-0.941	18.860	-0.235	-0.235	0.000	0.000	0.000	0.000
17	A	17	CYS	0	-0.078	-0.050	15.175	0.015	0.015	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.783	-0.848	17.695	-0.195	-0.195	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.813	0.855	17.142	0.235	0.235	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.013	0.016	17.077	-0.049	-0.049	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.013	-0.048	13.287	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.029	-0.025	12.471	-0.101	-0.101	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.749	-0.797	12.275	-0.496	-0.496	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.955	-0.976	11.589	-0.122	-0.122	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.089	-0.045	7.678	-0.044	-0.044	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.003	-0.028	7.743	-0.459	-0.459	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.793	-0.898	9.608	-0.780	-0.780	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.786	0.885	4.773	-1.223	-1.124	-0.001	-0.006	-0.092	0.000
29	A	29	LEU	0	-0.037	0.006	5.289	-0.782	-0.782	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.016	0.014	6.701	0.611	0.611	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.031	0.008	8.463	0.087	0.087	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.039	-0.017	12.024	-0.142	-0.142	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.039	0.030	14.619	0.082	0.082	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.013	-0.018	18.263	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.878	-0.949	21.112	-0.422	-0.422	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.059	-0.015	12.766	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	MET	0	0.022	0.008	17.485	-0.062	-0.062	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.041	0.021	19.530	0.034	0.034	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.025	0.011	21.709	-0.021	-0.021	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.018	-0.020	23.952	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	41	TRP	0	-0.045	-0.031	15.161	-0.048	-0.048	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.964	1.002	20.033	0.364	0.364	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.016	-0.023	20.207	-0.064	-0.064	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.001	0.006	20.419	0.042	0.042	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.009	-0.010	20.044	-0.045	-0.045	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.012	0.011	13.384	0.006	0.006	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.839	-0.910	18.939	-0.178	-0.178	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.748	0.853	21.501	0.230	0.230	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.002	0.013	25.586	0.019	0.019	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.813	-0.914	25.708	-0.205	-0.205	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.000	0.007	27.540	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.036	-0.016	26.649	0.006	0.006	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.042	0.008	25.189	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.033	0.019	26.982	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	MET	0	-0.051	-0.031	30.349	0.010	0.010	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.032	-0.009	25.860	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.015	0.001	26.310	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.002	0.011	30.098	0.009	0.009	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.075	-0.048	32.120	0.008	0.008	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.062	-0.024	31.368	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	TRP	0	-0.004	-0.011	22.059	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.049	-0.055	25.413	0.004	0.004	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.051	0.014	23.895	-0.026	-0.026	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.787	0.913	22.238	0.392	0.392	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.836	0.871	24.491	0.226	0.226	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.005	0.007	21.323	0.018	0.018	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.008	0.002	25.630	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.778	-0.886	27.449	-0.259	-0.259	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.898	0.926	26.419	0.271	0.271	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.858	-0.913	27.483	-0.269	-0.269	0.000	0.000	0.000	0.000
71	A	71	HIS	0	-0.051	-0.019	30.106	0.025	0.025	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.008	-0.006	25.570	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.744	-0.831	28.688	-0.218	-0.218	0.000	0.000	0.000	0.000
74	A	74	PRO	0	-0.029	-0.020	26.954	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.015	0.001	26.951	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.014	0.028	26.517	0.022	0.022	0.000	0.000	0.000	0.000
77	A	77	CYS	0	-0.029	-0.005	28.877	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.861	0.928	28.339	0.188	0.188	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.022	-0.028	33.029	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	PRO	0	-0.003	-0.015	36.555	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.822	-0.858	38.680	-0.117	-0.117	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.011	0.009	35.308	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.096	-0.057	33.966	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.007	-0.012	29.041	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.025	-0.007	33.079	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.012	-0.026	32.325	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	87	TYR	0	0.005	-0.002	32.795	0.020	0.020	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.783	-0.885	33.529	-0.195	-0.195	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.893	0.961	35.822	0.131	0.131	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.001	-0.005	32.430	0.007	0.007	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.031	-0.011	34.424	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.026	0.022	32.411	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.005	-0.001	27.835	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.864	0.934	28.379	0.252	0.252	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.006	0.009	21.825	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.749	0.848	23.739	0.325	0.325	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.856	-0.932	20.781	-0.533	-0.533	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.037	-0.023	20.460	0.051	0.051	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.001	0.004	19.347	-0.052	-0.052	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.025	0.013	16.593	0.042	0.042	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.798	0.858	15.239	0.384	0.384	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.009	0.006	16.716	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.010	0.002	12.572	-0.034	-0.034	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.028	-0.010	15.612	0.017	0.017	0.000	0.000	0.000	0.000
105	A	105	SER	0	0.013	-0.022	14.743	-0.112	-0.112	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.005	0.017	16.755	0.089	0.089	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.013	0.002	18.012	-0.051	-0.051	0.000	0.000	0.000	0.000
108	A	108	MET	0	-0.036	0.017	20.657	0.036	0.036	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.020	-0.009	23.543	0.006	0.006	0.000	0.000	0.000	0.000
110	A	110	TYR	0	0.061	0.026	25.561	0.018	0.018	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.858	-0.925	29.697	-0.223	-0.223	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.822	0.899	33.181	0.179	0.179	0.000	0.000	0.000	0.000
113	A	113	GLN	0	0.010	0.010	30.890	0.013	0.013	0.000	0.000	0.000	0.000
114	A	114	PRO	0	-0.053	-0.016	31.120	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.001	-0.012	25.681	0.003	0.003	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.013	-0.010	22.088	0.005	0.005	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.780	-0.904	20.704	-0.391	-0.391	0.000	0.000	0.000	0.000
118	A	118	HIS	0	0.002	-0.032	17.554	-0.053	-0.053	0.000	0.000	0.000	0.000
119	A	119	PHE	0	0.025	0.018	15.483	-0.031	-0.031	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.838	0.939	10.044	1.115	1.115	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.832	0.891	6.456	2.397	2.397	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.013	0.007	7.351	-0.552	-0.552	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.028	-0.050	6.636	-0.485	-0.485	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.778	-0.875	9.017	-1.237	-1.237	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.796	-0.858	12.299	-0.474	-0.474	0.000	0.000	0.000	0.000
126	A	126	MET	0	-0.040	-0.001	11.137	0.055	0.055	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.018	0.014	11.468	-0.260	-0.260	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.024	0.017	11.475	0.121	0.121	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.007	-0.006	13.683	-0.035	-0.035	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.003	0.005	16.028	0.046	0.046	0.000	0.000	0.000	0.000
131	A	131	MET	0	-0.049	-0.022	17.666	0.026	0.026	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.850	-0.911	21.469	-0.296	-0.296	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.037	0.005	23.390	0.006	0.006	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.930	0.956	27.149	0.182	0.182	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.013	-0.008	29.985	0.008	0.008	0.000	0.000	0.000	0.000
136	A	136	GLN	0	0.010	0.015	26.407	0.023	0.023	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.049	-0.011	27.383	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.839	-0.922	23.113	-0.189	-0.189	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.025	-0.004	18.268	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.029	0.028	19.999	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.031	-0.051	14.981	-0.076	-0.076	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.030	-0.009	18.084	0.032	0.032	0.000	0.000	0.000	0.000
143	A	143	HIS	0	0.000	-0.006	15.213	-0.057	-0.057	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.006	0.005	15.966	0.100	0.100	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.037	-0.033	15.547	-0.104	-0.104	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.794	0.902	15.904	0.736	0.736	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.892	-0.931	18.888	-0.259	-0.259	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.832	0.906	16.445	0.448	0.448	0.000	0.000	0.000	0.000

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