FMO DATABASE

FMODB ID: NN5GQ

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	OptHSide
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	-1465086.048416
FMO2-HF: Nuclear repulsion	1404993.696118
FMO2-HF: Total energy	-60092.352298
FMO2-MP2: Total energy	-60263.716835

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.
-22.698	-20.814	13.208	-6.844	-8.249	-0.068

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 : -0.021

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	0.020	0.019	3.338	-1.833	-0.062	-0.003	-0.758	-1.010	0.001
4	A	4	GLU	-1	-0.805	-0.895	1.880	-21.298	-22.045	10.757	-5.334	-4.676	-0.065
5	A	5	GLN	0	-0.043	-0.025	2.720	0.188	1.048	2.454	-0.752	-2.563	-0.004
6	A	6	ARG	1	0.834	0.872	5.515	1.083	1.083	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.026	0.018	7.847	0.422	0.422	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.005	0.001	8.450	0.322	0.322	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.890	0.941	9.116	0.307	0.307	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.039	0.036	11.783	0.101	0.101	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.005	-0.010	11.708	0.071	0.071	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.069	-0.035	14.148	0.077	0.077	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.079	-0.065	15.884	0.040	0.040	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.012	0.021	17.924	0.045	0.045	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.866	-0.891	17.606	-0.183	-0.183	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.865	-0.926	18.815	-0.254	-0.254	0.000	0.000	0.000	0.000
17	A	17	CYS	0	-0.078	-0.056	15.556	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.818	-0.874	18.047	-0.226	-0.226	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.851	0.884	17.451	0.232	0.232	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.017	0.013	17.017	-0.052	-0.052	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.021	-0.018	13.587	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.032	-0.023	12.756	-0.105	-0.105	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.750	-0.796	12.175	-0.500	-0.500	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.939	-0.963	11.812	-0.177	-0.177	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.090	-0.047	7.868	-0.070	-0.070	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.020	-0.040	7.836	-0.416	-0.416	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.838	-0.920	9.706	-0.698	-0.698	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.766	0.872	5.447	-0.464	-0.464	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.045	-0.002	5.343	-0.701	-0.701	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.017	0.011	7.089	0.531	0.531	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.016	0.000	8.755	0.033	0.033	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.031	-0.016	12.259	-0.108	-0.108	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.035	0.016	14.493	0.084	0.084	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.040	-0.008	18.065	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.876	-0.948	21.076	-0.379	-0.379	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.058	-0.017	12.886	0.004	0.004	0.000	0.000	0.000	0.000
37	A	37	MET	0	0.022	0.009	17.749	-0.061	-0.061	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.051	0.012	19.915	0.026	0.026	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.024	0.013	22.143	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.017	-0.012	23.918	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	41	TRP	0	-0.039	-0.031	15.508	-0.042	-0.042	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.951	0.987	20.181	0.382	0.382	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.022	-0.026	20.230	-0.062	-0.062	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.006	0.009	20.539	0.040	0.040	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.020	-0.016	20.239	-0.044	-0.044	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.004	-0.002	13.719	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.848	-0.910	19.330	-0.192	-0.192	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.765	0.852	21.920	0.255	0.255	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.003	0.014	25.678	0.016	0.016	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.815	-0.909	26.006	-0.204	-0.204	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.000	0.000	27.847	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.027	-0.014	26.854	0.006	0.006	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.034	0.010	25.639	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.038	0.020	27.385	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	MET	0	-0.069	-0.039	30.805	0.011	0.011	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.028	-0.016	26.012	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.005	-0.002	26.461	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.004	0.012	30.216	0.008	0.008	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.066	-0.040	32.525	0.009	0.009	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.071	-0.027	31.320	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	TRP	0	-0.003	-0.008	22.223	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.094	-0.086	25.404	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.063	0.012	24.476	-0.028	-0.028	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.786	0.917	22.168	0.393	0.393	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.849	0.878	24.809	0.217	0.217	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.022	0.000	21.539	0.012	0.012	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.018	-0.007	25.841	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.763	-0.877	27.882	-0.240	-0.240	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.896	0.928	26.506	0.256	0.256	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.848	-0.909	27.532	-0.245	-0.245	0.000	0.000	0.000	0.000
71	A	71	HIS	0	-0.050	-0.018	30.034	0.022	0.022	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.010	0.001	25.705	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.755	-0.843	28.714	-0.209	-0.209	0.000	0.000	0.000	0.000
74	A	74	PRO	0	-0.010	-0.015	26.905	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.003	-0.013	27.115	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.025	0.037	26.998	0.021	0.021	0.000	0.000	0.000	0.000
77	A	77	CYS	0	-0.035	-0.005	29.305	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.889	0.945	28.578	0.193	0.193	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.012	-0.014	33.152	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.000	-0.026	36.678	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.829	-0.859	38.764	-0.123	-0.123	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.008	0.008	35.123	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.072	-0.048	33.993	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.013	-0.016	28.986	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.020	-0.004	33.009	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.001	-0.024	32.779	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.001	-0.004	33.255	0.019	0.019	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.782	-0.890	33.858	-0.187	-0.187	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.887	0.961	36.178	0.129	0.129	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.017	-0.015	32.416	0.007	0.007	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.026	-0.002	34.468	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.025	0.021	32.421	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.008	-0.002	27.924	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.854	0.948	28.324	0.238	0.238	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.015	-0.001	21.882	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.763	0.855	23.954	0.296	0.296	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.915	-0.952	20.703	-0.463	-0.463	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.034	-0.022	20.868	0.044	0.044	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.010	-0.005	19.468	-0.044	-0.044	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.039	0.013	16.820	0.032	0.032	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.794	0.865	15.118	0.392	0.392	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.002	0.001	16.809	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.028	0.000	12.829	-0.030	-0.030	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.023	-0.005	16.082	0.010	0.010	0.000	0.000	0.000	0.000
105	A	105	SER	0	0.026	-0.015	14.911	-0.083	-0.083	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.006	0.018	16.975	0.080	0.080	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.032	0.008	18.255	-0.046	-0.046	0.000	0.000	0.000	0.000
108	A	108	MET	0	-0.019	0.015	20.895	0.030	0.030	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.032	-0.016	23.640	0.007	0.007	0.000	0.000	0.000	0.000
110	A	110	TYR	0	0.057	0.013	26.115	0.016	0.016	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.860	-0.938	29.693	-0.210	-0.210	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.859	0.923	33.009	0.162	0.162	0.000	0.000	0.000	0.000
113	A	113	GLN	0	-0.004	-0.005	31.205	0.014	0.014	0.000	0.000	0.000	0.000
114	A	114	PRO	0	-0.055	-0.009	31.139	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	115	ILE	0	0.016	-0.007	25.786	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.002	0.005	22.424	0.004	0.004	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.796	-0.897	20.567	-0.386	-0.386	0.000	0.000	0.000	0.000
118	A	118	HIS	0	-0.020	-0.027	17.487	-0.042	-0.042	0.000	0.000	0.000	0.000
119	A	119	PHE	0	0.051	0.027	15.572	-0.032	-0.032	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.905	0.991	10.224	0.987	0.987	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.878	0.922	6.890	2.055	2.055	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.007	0.006	7.671	-0.455	-0.455	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.046	-0.055	6.668	-0.454	-0.454	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.787	-0.896	8.972	-1.066	-1.066	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.802	-0.872	12.415	-0.492	-0.492	0.000	0.000	0.000	0.000
126	A	126	MET	0	-0.027	0.009	11.187	0.043	0.043	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.025	0.017	11.609	-0.231	-0.231	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.026	0.018	11.448	0.094	0.094	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.018	-0.010	13.614	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.007	-0.005	16.184	0.028	0.028	0.000	0.000	0.000	0.000
131	A	131	MET	0	-0.018	-0.010	17.985	0.027	0.027	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.846	-0.927	21.801	-0.282	-0.282	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.013	0.005	23.736	0.011	0.011	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.968	0.961	27.369	0.171	0.171	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.052	-0.022	30.335	0.006	0.006	0.000	0.000	0.000	0.000
136	A	136	GLN	0	0.013	0.012	26.781	0.020	0.020	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.044	0.000	27.576	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.871	-0.945	22.856	-0.193	-0.193	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.019	-0.004	18.585	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.015	0.018	20.869	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.038	-0.059	15.101	-0.058	-0.058	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.040	-0.016	17.840	0.035	0.035	0.000	0.000	0.000	0.000
143	A	143	HIS	0	0.014	0.003	15.328	-0.055	-0.055	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.002	0.001	16.178	0.093	0.093	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.020	-0.015	15.802	-0.114	-0.114	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.807	0.914	15.690	0.724	0.724	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.874	-0.915	18.822	-0.265	-0.265	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.823	0.900	16.348	0.457	0.457	0.000	0.000	0.000	0.000

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