FMO DATABASE

FMODB ID: 893VY

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	OptH
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	-1463217.310603
FMO2-HF: Nuclear repulsion	1403125.451923
FMO2-HF: Total energy	-60091.85868
FMO2-MP2: Total energy	-60263.167982

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.
-16.782	-12.256	9.371	-6.47	-7.428	-0.061

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 : -0.006 / q_NPA : 0.000

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	0.028	0.013	3.687	-0.170	1.904	-0.007	-0.953	-1.114	0.003
4	A	4	GLU	-1	-0.820	-0.902	1.914	-19.395	-19.226	8.391	-4.484	-4.077	-0.058
5	A	5	GLN	0	-0.034	-0.026	2.963	-1.057	1.226	0.987	-1.033	-2.237	-0.006
6	A	6	ARG	1	0.901	0.945	5.476	2.736	2.736	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.016	0.012	8.012	0.579	0.579	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.008	0.004	8.426	0.413	0.413	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.902	0.948	9.030	0.667	0.667	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.032	0.030	11.699	0.124	0.124	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.000	-0.007	11.817	0.107	0.107	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.063	-0.035	14.077	0.103	0.103	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.061	-0.025	15.827	0.056	0.056	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.010	0.021	17.876	0.050	0.050	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.897	-0.952	17.503	-0.353	-0.353	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.917	-0.953	18.962	-0.372	-0.372	0.000	0.000	0.000	0.000
17	A	17	CYS	0	-0.090	-0.056	14.697	-0.031	-0.031	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.819	-0.877	18.415	-0.536	-0.536	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.934	0.953	17.902	0.394	0.394	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.009	-0.002	17.473	-0.061	-0.061	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.046	0.000	14.046	-0.073	-0.073	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.031	-0.021	13.258	-0.205	-0.205	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.793	-0.852	12.595	-0.753	-0.753	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.922	-0.957	12.104	-0.843	-0.843	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.083	-0.044	8.096	-0.304	-0.304	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.029	-0.047	8.257	-0.421	-0.421	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.867	-0.940	10.001	-0.889	-0.889	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.780	0.889	5.146	2.729	2.729	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.048	-0.004	5.520	-0.462	-0.462	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.013	0.007	7.031	0.492	0.492	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.015	-0.003	8.658	-0.058	-0.058	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.041	-0.021	12.029	0.020	0.020	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.038	0.020	14.254	0.027	0.027	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.031	-0.014	17.787	-0.024	-0.024	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.869	-0.946	20.824	-0.175	-0.175	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.057	-0.016	12.998	0.008	0.008	0.000	0.000	0.000	0.000
37	A	37	MET	0	0.020	0.003	17.546	-0.046	-0.046	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.052	0.011	19.725	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.023	0.013	22.270	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.007	-0.008	24.032	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	41	TRP	0	-0.023	-0.022	15.655	-0.026	-0.026	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.958	0.988	19.956	0.325	0.325	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.024	-0.030	20.308	-0.052	-0.052	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.008	0.009	20.555	0.038	0.038	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.028	-0.019	20.334	-0.039	-0.039	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.011	-0.009	13.909	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.845	-0.914	19.587	-0.340	-0.340	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.814	0.892	21.969	0.370	0.370	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.005	0.015	25.943	0.026	0.026	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.837	-0.921	26.270	-0.274	-0.274	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.010	0.001	28.163	0.010	0.010	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.017	-0.012	26.904	0.013	0.013	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.039	0.025	25.941	0.004	0.004	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.044	0.020	27.598	0.008	0.008	0.000	0.000	0.000	0.000
55	A	55	MET	0	-0.063	-0.036	31.023	0.016	0.016	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.031	-0.016	26.070	0.010	0.010	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.006	-0.008	26.650	0.006	0.006	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.006	0.010	30.336	0.012	0.012	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.073	-0.041	32.627	0.012	0.012	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.046	-0.017	31.413	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	TRP	0	-0.004	-0.012	22.278	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.102	-0.083	25.318	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.060	0.010	24.484	-0.027	-0.027	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.823	0.944	22.278	0.338	0.338	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.893	0.938	24.875	0.149	0.149	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.017	0.001	21.590	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.023	-0.014	25.683	0.007	0.007	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.763	-0.885	27.664	-0.131	-0.131	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.943	0.961	26.116	0.143	0.143	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.898	-0.959	27.301	-0.153	-0.153	0.000	0.000	0.000	0.000
71	A	71	HIS	0	-0.050	-0.015	29.924	0.006	0.006	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.007	0.001	25.620	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.778	-0.886	28.540	-0.152	-0.152	0.000	0.000	0.000	0.000
74	A	74	PRO	0	-0.008	-0.010	26.836	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.007	-0.012	27.081	-0.020	-0.020	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.028	0.033	27.403	0.018	0.018	0.000	0.000	0.000	0.000
77	A	77	CYS	0	-0.021	0.005	29.330	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.918	0.964	28.405	0.175	0.175	0.000	0.000	0.000	0.000
79	A	79	SER	0	0.015	0.016	33.210	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	PRO	0	-0.009	-0.028	36.709	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.860	-0.895	38.654	-0.102	-0.102	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.007	0.004	35.114	0.004	0.004	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.070	-0.051	33.992	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.010	-0.017	29.007	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.019	-0.005	33.065	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.021	0.005	32.752	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.001	-0.001	33.180	0.016	0.016	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.794	-0.916	33.812	-0.142	-0.142	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.890	0.959	36.129	0.122	0.122	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.027	-0.020	32.378	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.020	-0.005	34.500	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.017	0.016	32.347	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.008	-0.001	27.860	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.883	0.970	28.223	0.189	0.189	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.014	-0.001	21.678	-0.020	-0.020	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.767	0.876	23.852	0.204	0.204	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.913	-0.951	20.428	-0.245	-0.245	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.028	-0.016	20.841	0.030	0.030	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.004	-0.004	19.557	-0.030	-0.030	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.043	0.014	16.738	0.015	0.015	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.801	0.879	15.588	0.587	0.587	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.004	0.005	17.089	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.024	-0.004	12.924	0.008	0.008	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.020	-0.002	16.204	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	105	SER	0	0.026	-0.013	14.879	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.006	0.019	16.911	0.043	0.043	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.034	0.008	18.199	-0.054	-0.054	0.000	0.000	0.000	0.000
108	A	108	MET	0	-0.034	-0.002	20.862	0.036	0.036	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.031	-0.017	23.595	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	110	TYR	0	0.047	0.009	26.421	0.010	0.010	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.881	-0.951	29.710	-0.161	-0.161	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.857	0.919	32.999	0.136	0.136	0.000	0.000	0.000	0.000
113	A	113	GLN	0	-0.005	-0.001	31.349	0.006	0.006	0.000	0.000	0.000	0.000
114	A	114	PRO	0	-0.046	-0.004	31.253	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	115	ILE	0	0.020	-0.004	25.953	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.009	-0.001	22.425	0.015	0.015	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.837	-0.921	20.595	-0.383	-0.383	0.000	0.000	0.000	0.000
118	A	118	HIS	0	-0.025	-0.019	17.523	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	119	PHE	0	0.041	0.024	15.576	-0.061	-0.061	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.922	1.003	10.286	0.950	0.950	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.905	0.945	6.822	0.766	0.766	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.001	0.012	7.540	-0.394	-0.394	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.048	-0.058	6.782	-0.247	-0.247	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.808	-0.911	9.027	-0.252	-0.252	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.876	-0.928	12.427	-0.253	-0.253	0.000	0.000	0.000	0.000
126	A	126	MET	0	-0.028	0.006	11.185	-0.028	-0.028	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.025	0.018	11.702	-0.136	-0.136	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.025	0.016	11.448	0.044	0.044	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.018	-0.011	13.680	0.024	0.024	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.008	-0.004	16.535	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	131	MET	0	-0.012	-0.004	18.180	0.048	0.048	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.875	-0.947	22.001	-0.315	-0.315	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.025	0.011	23.959	0.023	0.023	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.968	0.961	27.594	0.174	0.174	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.060	-0.026	30.585	0.007	0.007	0.000	0.000	0.000	0.000
136	A	136	GLN	0	0.004	0.005	27.105	0.005	0.005	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.040	0.003	27.928	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.912	-0.963	23.353	-0.325	-0.325	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.029	-0.009	18.812	0.005	0.005	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.012	0.012	21.204	-0.025	-0.025	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.023	-0.041	15.573	-0.041	-0.041	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.038	-0.016	18.014	0.034	0.034	0.000	0.000	0.000	0.000
143	A	143	HIS	0	0.022	0.012	15.453	-0.047	-0.047	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.008	-0.001	16.132	0.093	0.093	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.032	-0.018	15.910	-0.093	-0.093	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.822	0.926	15.849	0.398	0.398	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.882	-0.922	18.863	-0.181	-0.181	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.867	0.940	16.634	0.196	0.196	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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