FMO DATABASE

FMODB ID: 724GK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1048909.295034
FMO2-HF: Nuclear repulsion	999990.014147
FMO2-HF: Total energy	-48919.280887
FMO2-MP2: Total energy	-49059.314843

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.
-26.877	-20.973	18.46	-10.71	-13.658	-0.011

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 : -0.033 / q_NPA : -0.003

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	0.038	0.035	3.810	0.493	2.608	-0.022	-1.080	-1.013	0.000
4	A	4	LEU	0	-0.042	-0.038	6.350	-0.515	-0.515	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.038	0.014	8.797	0.210	0.210	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.758	-0.871	12.520	-0.155	-0.155	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.031	-0.023	15.152	0.016	0.016	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.025	-0.002	18.802	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.004	0.024	21.349	0.013	0.013	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.025	0.001	22.930	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.041	-0.022	26.579	0.014	0.014	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.019	-0.005	28.814	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.029	0.020	31.454	0.007	0.007	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.033	-0.001	33.717	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.020	-0.016	33.849	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.003	0.012	33.147	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.025	-0.038	29.218	0.008	0.008	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.029	-0.010	24.779	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.892	0.969	20.868	0.239	0.239	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.008	0.016	19.050	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.014	-0.023	17.542	-0.022	-0.022	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.057	-0.008	11.358	-0.025	-0.025	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.009	0.012	12.694	-0.066	-0.066	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.020	0.008	7.193	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.006	-0.007	7.950	0.105	0.105	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.068	0.037	5.767	-0.223	-0.223	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.023	0.017	2.081	-3.373	-1.168	2.037	-1.524	-2.718	-0.013
28	A	28	THR	0	-0.011	0.000	3.773	-0.907	-0.514	0.007	-0.138	-0.263	-0.001
29	A	29	TYR	0	0.052	0.031	6.425	0.475	0.475	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.074	-0.049	2.345	-0.382	-0.786	3.530	-1.035	-2.092	-0.013
31	A	31	ARG	1	0.834	0.902	4.434	2.817	2.967	-0.001	-0.019	-0.131	0.000
32	A	32	LYS	1	0.831	0.915	5.794	-1.060	-1.060	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.011	-0.035	8.354	-0.043	-0.043	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.037	-0.004	8.142	-0.165	-0.165	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.045	0.027	10.291	0.071	0.071	0.000	0.000	0.000	0.000
36	A	36	TRP	0	-0.033	-0.013	12.830	-0.047	-0.047	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.013	0.008	12.823	0.062	0.062	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.769	0.881	16.437	-0.118	-0.118	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.004	0.003	19.254	0.028	0.028	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.049	0.036	21.101	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.033	-0.010	24.812	0.016	0.016	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.019	-0.013	26.389	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.897	0.967	25.586	-0.111	-0.111	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.842	-0.905	20.106	0.315	0.315	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.828	0.920	12.506	-0.369	-0.369	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.815	-0.890	19.593	0.170	0.170	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.005	-0.015	17.376	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.048	-0.038	18.110	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.020	-0.004	17.873	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.011	0.008	14.428	0.005	0.005	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.015	-0.003	13.511	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.012	-0.011	12.870	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.043	-0.030	9.451	-0.048	-0.048	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.890	-0.944	12.663	-0.174	-0.174	0.000	0.000	0.000	0.000
55	A	55	ASN	0	0.007	-0.014	14.311	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.026	-0.001	16.447	0.006	0.006	0.000	0.000	0.000	0.000
57	A	57	ASN	0	0.014	0.023	18.012	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.031	-0.022	17.620	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.001	0.006	17.638	0.023	0.023	0.000	0.000	0.000	0.000
60	A	60	TYR	0	0.019	-0.002	19.647	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.031	0.033	22.036	0.017	0.017	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.859	-0.945	23.523	0.112	0.112	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.065	-0.027	25.050	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.017	-0.017	22.926	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	65	GLN	0	0.041	0.035	25.781	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.004	0.006	26.748	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.739	0.840	28.041	-0.038	-0.038	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.013	-0.023	22.720	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.005	0.007	22.835	0.010	0.010	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.031	-0.013	14.951	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.002	0.001	18.598	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	GLN	0	0.017	-0.014	14.161	-0.077	-0.077	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.806	-0.881	15.855	-0.470	-0.470	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.038	-0.003	12.983	-0.183	-0.183	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.021	0.017	14.216	-0.125	-0.125	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.869	0.912	15.635	0.383	0.383	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.027	0.000	10.236	-0.236	-0.236	0.000	0.000	0.000	0.000
78	A	78	THR	0	0.025	0.008	11.485	-0.085	-0.085	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.006	0.002	12.140	0.036	0.036	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.020	-0.030	14.702	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.035	0.022	17.991	0.021	0.021	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.039	-0.023	19.913	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	83	MET	0	-0.023	-0.003	23.485	0.023	0.023	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.074	0.043	25.920	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	85	SER	0	0.003	0.003	29.551	0.009	0.009	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.020	0.000	26.531	0.010	0.010	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.920	0.949	30.310	-0.053	-0.053	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.065	0.029	30.476	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.842	-0.918	30.277	0.054	0.054	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.768	-0.837	26.428	0.044	0.044	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.032	0.005	25.550	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.016	-0.022	22.284	0.016	0.016	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.012	0.035	18.170	-0.031	-0.031	0.000	0.000	0.000	0.000
94	A	94	TYR	0	-0.003	-0.043	18.261	0.027	0.027	0.000	0.000	0.000	0.000
95	A	95	TYR	0	0.013	-0.011	13.085	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.021	0.009	8.578	0.046	0.046	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.021	-0.010	5.285	-0.154	-0.154	0.000	0.000	0.000	0.000
98	A	99	SER	0	0.052	0.032	5.555	0.527	0.527	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.036	-0.014	1.905	-12.061	-13.510	10.497	-4.836	-4.212	0.036
100	A	101	ARG	1	0.923	0.957	3.990	-6.859	-6.502	0.000	-0.094	-0.264	0.000
101	A	102	TRP	0	0.066	0.023	7.292	-0.442	-0.442	0.000	0.000	0.000	0.000
102	A	103	MET	0	-0.050	-0.013	9.550	0.303	0.303	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.874	-0.929	12.148	0.550	0.550	0.000	0.000	0.000	0.000
104	A	105	TYR	0	-0.017	-0.014	13.555	-0.117	-0.117	0.000	0.000	0.000	0.000
105	A	106	SER	0	0.065	0.037	15.587	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.056	0.036	13.939	0.050	0.050	0.000	0.000	0.000	0.000
107	A	108	LEU	0	0.021	0.032	14.834	-0.049	-0.049	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.043	-0.038	16.163	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.081	0.014	13.261	0.052	0.052	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.950	0.974	11.934	-0.609	-0.609	0.000	0.000	0.000	0.000
111	A	112	ALA	0	-0.007	0.023	11.775	0.206	0.206	0.000	0.000	0.000	0.000
112	A	113	TYR	0	-0.037	-0.020	8.272	0.170	0.170	0.000	0.000	0.000	0.000
113	A	114	ASN	0	-0.022	-0.017	2.150	-0.182	0.806	0.834	-0.639	-1.183	0.000
114	A	115	SER	0	-0.010	-0.005	2.317	-4.882	-3.418	1.579	-1.325	-1.718	-0.020
115	A	116	TRP	0	-0.035	-0.027	4.454	-0.113	-0.028	-0.001	-0.020	-0.064	0.000
116	A	117	GLY	0	0.028	0.033	7.847	0.068	0.068	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.026	-0.022	10.215	0.150	0.150	0.000	0.000	0.000	0.000
118	A	119	GLY	0	-0.018	-0.002	13.411	0.029	0.029	0.000	0.000	0.000	0.000
119	A	120	THR	0	-0.041	-0.026	15.758	-0.018	-0.018	0.000	0.000	0.000	0.000
120	A	121	GLN	0	0.029	-0.007	18.909	0.022	0.022	0.000	0.000	0.000	0.000
121	A	122	VAL	0	0.009	0.017	22.171	-0.020	-0.020	0.000	0.000	0.000	0.000
122	A	123	THR	0	-0.024	-0.019	24.672	0.019	0.019	0.000	0.000	0.000	0.000
123	A	124	VAL	0	0.005	0.022	28.222	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.005	0.001	30.876	0.006	0.006	0.000	0.000	0.000	0.000
125	A	126	SER	0	0.025	0.007	34.418	-0.002	-0.002	0.000	0.000	0.000	0.000

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