FMO DATABASE

FMODB ID: MVZ3Z

Calculation Name: 1MVF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1MVF

Chain ID: A

ChEMBL ID:

UniProt ID: P0AE72

Base Structure: X-ray

Registration Date: 2023-06-26

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	125
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1048567.733604
FMO2-HF: Nuclear repulsion	999648.880518
FMO2-HF: Total energy	-48918.853087
FMO2-MP2: Total energy	-49058.922221

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:GLN)

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

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.
-9.897	-7.483	20.674	-9.72	-13.369	-0.032

Interaction energy analysis for fragmet #1(A:1:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.008

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

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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	GLN	0	0.018	0.025	3.810	0.525	2.698	-0.022	-1.111	-1.039	0.001
4	A	4	LEU	0	-0.035	-0.041	6.397	-0.836	-0.836	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.034	0.014	8.771	0.263	0.263	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.753	-0.873	12.493	0.064	0.064	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.043	-0.026	15.130	0.040	0.040	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.034	0.001	18.778	-0.036	-0.036	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.001	0.022	21.311	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.019	-0.004	22.911	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.041	-0.022	26.560	0.010	0.010	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.012	0.000	28.762	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.020	0.013	31.438	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.036	0.002	33.705	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.019	-0.015	33.841	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.006	0.015	33.137	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.025	-0.037	29.080	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.025	-0.005	24.853	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.896	0.966	21.256	0.307	0.307	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.010	0.015	18.991	0.012	0.012	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.004	-0.016	17.442	-0.068	-0.068	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.063	-0.010	11.169	-0.055	-0.055	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.006	0.011	12.626	-0.157	-0.157	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.025	0.007	7.135	0.119	0.119	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.026	-0.012	7.905	0.050	0.050	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.082	0.041	5.766	0.183	0.183	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.022	0.022	2.043	-2.653	-0.975	2.430	-1.178	-2.930	0.000
28	A	28	THR	0	0.013	0.024	3.264	-4.331	-3.351	0.066	-0.523	-0.523	-0.004
29	A	29	TYR	0	0.042	0.034	5.862	0.307	0.307	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.090	-0.067	2.283	0.992	-3.213	9.507	-1.833	-3.468	-0.013
31	A	31	ARG	1	0.873	0.912	4.302	3.884	4.135	-0.001	-0.059	-0.191	0.000
32	A	32	LYS	1	0.840	0.926	5.713	3.739	3.739	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.012	-0.032	8.262	0.193	0.193	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.028	-0.003	8.072	-0.272	-0.272	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.040	0.025	10.209	0.062	0.062	0.000	0.000	0.000	0.000
36	A	36	TRP	0	-0.034	-0.008	12.682	0.048	0.048	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.009	0.004	12.710	0.038	0.038	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.794	0.902	16.439	-0.022	-0.022	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.009	0.002	19.253	0.029	0.029	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.034	0.028	21.101	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.022	-0.015	24.811	0.023	0.023	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.011	-0.007	26.387	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.920	0.975	25.476	-0.115	-0.115	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.854	-0.909	20.113	0.365	0.365	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.838	0.923	12.528	-0.520	-0.520	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.847	-0.920	19.600	0.069	0.069	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.006	-0.015	17.384	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.055	-0.036	18.064	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.021	-0.004	17.737	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.012	0.009	14.341	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.010	-0.004	13.441	0.028	0.028	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.030	-0.020	12.827	-0.128	-0.128	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.033	-0.022	9.376	0.020	0.020	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.944	-0.973	12.426	-1.098	-1.098	0.000	0.000	0.000	0.000
55	A	55	ASN	0	0.072	0.024	14.120	0.040	0.040	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.022	-0.001	16.213	0.081	0.081	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.011	0.009	17.782	0.104	0.104	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.027	-0.023	17.607	-0.030	-0.030	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.010	0.002	17.358	0.035	0.035	0.000	0.000	0.000	0.000
60	A	60	TYR	0	0.014	0.001	19.560	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.039	0.041	21.937	0.012	0.012	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.836	-0.932	23.398	-0.064	-0.064	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.078	-0.033	24.990	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.019	-0.015	22.832	0.003	0.003	0.000	0.000	0.000	0.000
65	A	65	GLN	0	0.051	0.038	25.740	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.013	0.000	26.642	0.013	0.013	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.739	0.850	27.935	0.054	0.054	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.009	-0.018	22.454	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.015	-0.012	22.748	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.010	-0.006	14.913	0.008	0.008	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.010	0.000	18.538	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	72	GLN	0	0.017	-0.017	14.027	-0.113	-0.113	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.841	-0.901	15.850	-0.701	-0.701	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.011	-0.037	13.453	-0.155	-0.155	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.001	0.024	13.607	-0.164	-0.164	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.932	0.956	15.076	0.469	0.469	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.044	-0.010	10.007	-0.258	-0.258	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.008	-0.002	11.473	0.065	0.065	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.035	0.011	12.254	-0.039	-0.039	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.033	-0.039	14.646	0.109	0.109	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.026	0.019	17.911	-0.020	-0.020	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.005	0.004	19.807	0.012	0.012	0.000	0.000	0.000	0.000
83	A	83	MET	0	-0.025	-0.004	23.169	0.011	0.011	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.055	0.024	25.800	0.009	0.009	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.015	-0.008	29.436	0.007	0.007	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.025	-0.009	26.524	0.007	0.007	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.997	0.999	30.307	0.023	0.023	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.050	0.023	30.470	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.882	-0.952	30.159	0.027	0.027	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.790	-0.863	26.421	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.023	0.015	25.543	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.007	-0.024	22.330	0.013	0.013	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.021	0.035	18.085	-0.027	-0.027	0.000	0.000	0.000	0.000
94	A	94	TYR	0	-0.011	-0.042	18.237	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	TYR	0	0.016	-0.005	12.983	0.016	0.016	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.016	0.009	8.572	0.171	0.171	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.023	-0.017	5.116	-0.276	-0.276	0.000	0.000	0.000	0.000
98	A	99	SER	0	0.077	0.038	5.512	0.513	0.513	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.002	0.019	1.918	-1.903	-3.139	6.643	-3.063	-2.345	0.004
100	A	101	ARG	1	0.915	0.950	3.789	-3.244	-2.903	0.001	-0.135	-0.208	0.000
101	A	102	TRP	0	0.076	0.029	7.170	-0.034	-0.034	0.000	0.000	0.000	0.000
102	A	103	MET	0	-0.060	-0.017	9.624	0.240	0.240	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.881	-0.936	12.221	-0.051	-0.051	0.000	0.000	0.000	0.000
104	A	105	TYR	0	-0.003	-0.003	13.598	0.049	0.049	0.000	0.000	0.000	0.000
105	A	106	SER	0	0.058	0.037	15.636	-0.079	-0.079	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.053	0.035	13.963	0.060	0.060	0.000	0.000	0.000	0.000
107	A	108	LEU	0	0.018	0.027	14.722	-0.023	-0.023	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.042	-0.038	16.030	0.071	0.071	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.084	0.014	13.276	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.946	0.972	11.955	-0.365	-0.365	0.000	0.000	0.000	0.000
111	A	112	ALA	0	-0.005	0.027	11.841	0.103	0.103	0.000	0.000	0.000	0.000
112	A	113	TYR	0	-0.046	-0.020	8.146	-0.202	-0.202	0.000	0.000	0.000	0.000
113	A	114	ASN	0	-0.015	-0.013	2.690	-2.049	-1.230	0.155	-0.286	-0.688	-0.001
114	A	115	SER	0	-0.025	-0.003	2.274	-3.088	-1.570	1.896	-1.493	-1.921	-0.019
115	A	116	TRP	0	-0.004	-0.017	4.458	-0.583	-0.488	-0.001	-0.039	-0.056	0.000
116	A	117	GLY	0	0.020	0.029	7.842	0.250	0.250	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.010	-0.017	10.200	0.139	0.139	0.000	0.000	0.000	0.000
118	A	119	GLY	0	-0.025	-0.004	13.395	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	120	THR	0	-0.036	-0.017	15.744	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	121	GLN	0	0.028	-0.003	18.892	0.011	0.011	0.000	0.000	0.000	0.000
121	A	122	VAL	0	0.012	0.019	22.157	-0.023	-0.023	0.000	0.000	0.000	0.000
122	A	123	THR	0	-0.024	-0.025	24.659	0.018	0.018	0.000	0.000	0.000	0.000
123	A	124	VAL	0	0.001	0.020	28.210	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.003	0.004	30.866	0.007	0.007	0.000	0.000	0.000	0.000
125	A	126	SER	0	0.020	0.001	34.407	-0.009	-0.009	0.000	0.000	0.000	0.000

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