FMO DATABASE

FMODB ID: M34VZ

Calculation Name: 2VVX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2VVX

Chain ID: A

ChEMBL ID:

UniProt ID: Q01220

Base Structure: X-ray

Registration Date: 2023-06-19

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	153
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1687627.007862
FMO2-HF: Nuclear repulsion	1622286.717833
FMO2-HF: Total energy	-65340.290029
FMO2-MP2: Total energy	-65528.079809

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:40:ILE)

Summations of interaction energy for fragment #1(A:40:ILE)

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.
-3.612	-0.787	0.716	-1.601	-1.94	-0.008

Interaction energy analysis for fragmet #1(A:40:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.034 / q_NPA : -0.031

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	42	PRO	0	-0.045	-0.013	2.661	-4.394	-1.653	0.717	-1.597	-1.861	-0.008
4	A	43	ASP	-1	-0.804	-0.879	4.817	-0.247	-0.163	-0.001	-0.004	-0.079	0.000
5	A	44	TYR	0	-0.025	-0.076	7.317	0.058	0.058	0.000	0.000	0.000	0.000
6	A	45	LEU	0	-0.015	0.012	10.562	0.088	0.088	0.000	0.000	0.000	0.000
7	A	46	GLU	-1	-0.803	-0.902	12.140	-0.296	-0.296	0.000	0.000	0.000	0.000
8	A	47	TYR	0	-0.069	-0.036	9.459	-0.043	-0.043	0.000	0.000	0.000	0.000
9	A	48	ASP	-1	-0.779	-0.891	12.813	-0.200	-0.200	0.000	0.000	0.000	0.000
10	A	49	ASP	-1	-0.941	-0.951	13.906	-0.288	-0.288	0.000	0.000	0.000	0.000
11	A	50	LEU	0	-0.015	-0.034	14.295	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	51	LEU	0	0.025	0.029	11.489	0.042	0.042	0.000	0.000	0.000	0.000
13	A	52	ASP	-1	-0.808	-0.910	13.684	0.114	0.114	0.000	0.000	0.000	0.000
14	A	53	ARG	1	0.836	0.922	7.874	0.552	0.552	0.000	0.000	0.000	0.000
15	A	54	ASP	-1	-0.728	-0.806	9.210	-0.207	-0.207	0.000	0.000	0.000	0.000
16	A	55	GLU	-1	-0.783	-0.882	9.086	0.967	0.967	0.000	0.000	0.000	0.000
17	A	56	MET	0	0.009	0.012	11.805	-0.085	-0.085	0.000	0.000	0.000	0.000
18	A	57	PHE	0	-0.011	-0.006	14.358	-0.046	-0.046	0.000	0.000	0.000	0.000
19	A	58	THR	0	0.035	0.014	8.322	0.029	0.029	0.000	0.000	0.000	0.000
20	A	59	ILE	0	0.006	0.016	11.739	-0.090	-0.090	0.000	0.000	0.000	0.000
21	A	60	LEU	0	-0.002	-0.003	13.217	-0.045	-0.045	0.000	0.000	0.000	0.000
22	A	61	GLU	-1	-0.883	-0.963	12.755	0.314	0.314	0.000	0.000	0.000	0.000
23	A	62	GLU	-1	-0.798	-0.909	8.618	-0.464	-0.464	0.000	0.000	0.000	0.000
24	A	63	TYR	0	-0.014	0.006	13.341	-0.025	-0.025	0.000	0.000	0.000	0.000
25	A	64	PHE	0	0.005	-0.029	16.551	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	65	MET	0	-0.032	0.001	11.375	0.019	0.019	0.000	0.000	0.000	0.000
27	A	66	TYR	0	0.002	-0.036	10.564	0.048	0.048	0.000	0.000	0.000	0.000
28	A	67	ARG	1	0.754	0.837	17.109	0.049	0.049	0.000	0.000	0.000	0.000
29	A	68	GLY	0	0.044	0.007	20.003	0.005	0.005	0.000	0.000	0.000	0.000
30	A	69	LEU	0	-0.092	-0.044	17.076	0.010	0.010	0.000	0.000	0.000	0.000
31	A	70	LEU	0	-0.029	-0.013	16.994	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	71	GLY	0	0.006	-0.002	21.147	0.006	0.006	0.000	0.000	0.000	0.000
33	A	72	LEU	0	-0.016	-0.019	21.937	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	73	ARG	1	0.909	0.947	24.068	0.094	0.094	0.000	0.000	0.000	0.000
35	A	74	ILE	0	-0.014	0.009	18.603	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	75	LYS	1	0.812	0.887	16.976	0.328	0.328	0.000	0.000	0.000	0.000
37	A	76	TYR	0	0.033	0.022	16.905	0.002	0.002	0.000	0.000	0.000	0.000
38	A	77	GLY	0	0.016	0.029	16.116	0.010	0.010	0.000	0.000	0.000	0.000
39	A	78	ARG	1	0.853	0.887	17.083	0.263	0.263	0.000	0.000	0.000	0.000
40	A	79	LEU	0	-0.028	0.004	13.218	0.036	0.036	0.000	0.000	0.000	0.000
41	A	80	PHE	0	0.064	0.017	13.839	0.038	0.038	0.000	0.000	0.000	0.000
42	A	81	ASN	0	-0.056	-0.023	17.949	0.026	0.026	0.000	0.000	0.000	0.000
43	A	82	GLU	-1	-0.788	-0.882	20.769	-0.069	-0.069	0.000	0.000	0.000	0.000
44	A	83	ILE	0	0.007	-0.001	17.333	0.018	0.018	0.000	0.000	0.000	0.000
45	A	84	LYS	1	0.869	0.946	21.457	0.114	0.114	0.000	0.000	0.000	0.000
46	A	85	LYS	1	0.809	0.889	23.438	0.084	0.084	0.000	0.000	0.000	0.000
47	A	86	PHE	0	0.018	0.015	22.680	0.006	0.006	0.000	0.000	0.000	0.000
48	A	87	ASP	-1	-0.799	-0.870	26.283	-0.032	-0.032	0.000	0.000	0.000	0.000
49	A	88	ASN	0	-0.071	-0.041	28.766	0.003	0.003	0.000	0.000	0.000	0.000
50	A	89	ASP	-1	-0.812	-0.921	29.412	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	90	ALA	0	-0.041	-0.020	29.536	0.005	0.005	0.000	0.000	0.000	0.000
52	A	91	GLU	-1	-0.956	-0.968	31.591	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	92	GLU	-1	-0.964	-0.987	34.698	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	93	GLN	0	-0.063	-0.025	33.539	0.001	0.001	0.000	0.000	0.000	0.000
55	A	94	PHE	0	-0.058	-0.046	31.210	0.005	0.005	0.000	0.000	0.000	0.000
56	A	95	GLY	0	0.032	0.031	36.011	0.001	0.001	0.000	0.000	0.000	0.000
57	A	96	THR	0	0.022	-0.012	35.952	0.000	0.000	0.000	0.000	0.000	0.000
58	A	97	ILE	0	0.028	0.008	31.631	0.004	0.004	0.000	0.000	0.000	0.000
59	A	98	GLU	-1	-0.842	-0.915	34.991	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	99	GLU	-1	-0.863	-0.889	38.066	0.010	0.010	0.000	0.000	0.000	0.000
61	A	100	LEU	0	0.030	0.012	33.666	0.003	0.003	0.000	0.000	0.000	0.000
62	A	101	LYS	1	0.812	0.888	35.087	0.013	0.013	0.000	0.000	0.000	0.000
63	A	102	GLN	0	-0.080	-0.050	36.591	0.002	0.002	0.000	0.000	0.000	0.000
64	A	103	LYS	1	0.836	0.892	39.464	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	104	LEU	0	0.013	0.014	34.477	0.003	0.003	0.000	0.000	0.000	0.000
66	A	105	ARG	1	0.835	0.888	36.694	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	106	LEU	0	0.026	0.050	31.848	0.001	0.001	0.000	0.000	0.000	0.000
68	A	107	ASN	0	-0.043	-0.045	32.383	0.005	0.005	0.000	0.000	0.000	0.000
69	A	108	SER	0	-0.030	-0.022	34.226	0.000	0.000	0.000	0.000	0.000	0.000
70	A	109	GLU	-1	-0.923	-0.961	34.551	0.027	0.027	0.000	0.000	0.000	0.000
71	A	110	GLU	-1	-0.724	-0.846	33.912	0.026	0.026	0.000	0.000	0.000	0.000
72	A	111	GLY	0	-0.024	0.007	34.305	0.004	0.004	0.000	0.000	0.000	0.000
73	A	112	ALA	0	-0.004	-0.004	28.967	0.000	0.000	0.000	0.000	0.000	0.000
74	A	113	ASP	-1	-0.767	-0.886	30.630	0.067	0.067	0.000	0.000	0.000	0.000
75	A	114	ASN	0	-0.014	-0.007	32.303	0.005	0.005	0.000	0.000	0.000	0.000
76	A	115	PHE	0	0.037	0.014	27.303	0.001	0.001	0.000	0.000	0.000	0.000
77	A	116	ILE	0	-0.040	-0.020	26.879	0.004	0.004	0.000	0.000	0.000	0.000
78	A	117	ASP	-1	-0.829	-0.905	30.786	0.061	0.061	0.000	0.000	0.000	0.000
79	A	118	TYR	0	0.029	0.017	33.054	0.001	0.001	0.000	0.000	0.000	0.000
80	A	119	ILE	0	-0.003	-0.004	28.250	0.001	0.001	0.000	0.000	0.000	0.000
81	A	120	LYS	1	0.805	0.886	31.728	-0.066	-0.066	0.000	0.000	0.000	0.000
82	A	121	VAL	0	0.010	0.008	33.319	0.001	0.001	0.000	0.000	0.000	0.000
83	A	122	GLN	0	0.031	0.013	33.054	0.000	0.000	0.000	0.000	0.000	0.000
84	A	123	LYS	1	0.793	0.893	28.617	-0.100	-0.100	0.000	0.000	0.000	0.000
85	A	124	GLN	0	-0.110	-0.038	33.327	0.006	0.006	0.000	0.000	0.000	0.000
86	A	125	ASP	-1	-0.862	-0.939	36.891	0.041	0.041	0.000	0.000	0.000	0.000
87	A	126	ILE	0	-0.060	-0.018	33.689	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	127	VAL	0	-0.013	-0.012	36.519	0.004	0.004	0.000	0.000	0.000	0.000
89	A	128	LYS	1	0.913	0.946	35.265	-0.056	-0.056	0.000	0.000	0.000	0.000
90	A	129	LEU	0	0.022	0.031	28.903	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	130	THR	0	-0.049	-0.055	31.591	0.003	0.003	0.000	0.000	0.000	0.000
92	A	131	VAL	0	0.067	0.002	25.844	0.003	0.003	0.000	0.000	0.000	0.000
93	A	132	TYR	0	0.016	0.006	27.826	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	133	ASP	-1	-0.711	-0.804	30.031	0.038	0.038	0.000	0.000	0.000	0.000
95	A	134	CYS	0	-0.079	-0.039	25.494	0.004	0.004	0.000	0.000	0.000	0.000
96	A	135	ILE	0	-0.020	-0.005	25.232	0.000	0.000	0.000	0.000	0.000	0.000
97	A	136	SER	0	0.069	0.024	26.665	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	137	MET	0	-0.028	0.008	25.610	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	138	ILE	0	0.015	0.003	21.705	0.001	0.001	0.000	0.000	0.000	0.000
100	A	139	GLY	0	0.048	0.023	24.775	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	140	LEU	0	0.006	0.021	26.666	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	141	CYS	0	-0.076	-0.048	24.517	0.001	0.001	0.000	0.000	0.000	0.000
103	A	142	ALA	0	-0.036	-0.009	23.709	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	143	CYS	0	0.022	0.003	24.938	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	144	VAL	0	-0.001	-0.004	28.190	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	145	VAL	0	-0.023	-0.007	22.354	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	146	ASP	-1	-0.765	-0.855	25.630	-0.059	-0.059	0.000	0.000	0.000	0.000
108	A	147	VAL	0	-0.031	-0.005	27.319	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	148	TRP	0	-0.005	-0.028	25.870	0.002	0.002	0.000	0.000	0.000	0.000
110	A	149	ARG	1	0.735	0.861	23.628	0.059	0.059	0.000	0.000	0.000	0.000
111	A	150	ASN	0	-0.004	0.001	26.616	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	151	GLU	-1	-0.799	-0.877	29.921	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	152	LYS	1	0.912	0.963	27.963	0.040	0.040	0.000	0.000	0.000	0.000
114	A	153	LEU	0	0.001	0.024	28.136	0.003	0.003	0.000	0.000	0.000	0.000
115	A	154	PHE	0	0.032	-0.004	22.918	0.006	0.006	0.000	0.000	0.000	0.000
116	A	155	SER	0	-0.029	-0.011	22.525	0.000	0.000	0.000	0.000	0.000	0.000
117	A	156	ARG	1	0.839	0.914	22.984	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	157	TRP	0	0.108	0.052	14.942	0.015	0.015	0.000	0.000	0.000	0.000
119	A	158	LYS	1	0.890	0.951	16.927	-0.074	-0.074	0.000	0.000	0.000	0.000
120	A	159	TYR	0	-0.073	-0.059	21.170	0.021	0.021	0.000	0.000	0.000	0.000
121	A	160	CYS	0	0.018	0.034	21.649	0.003	0.003	0.000	0.000	0.000	0.000
122	A	161	LEU	0	-0.011	0.010	16.841	0.010	0.010	0.000	0.000	0.000	0.000
123	A	162	ARG	1	0.854	0.927	20.389	-0.071	-0.071	0.000	0.000	0.000	0.000
124	A	163	ALA	0	0.044	0.019	23.241	0.006	0.006	0.000	0.000	0.000	0.000
125	A	164	ILE	0	0.013	-0.001	19.983	0.003	0.003	0.000	0.000	0.000	0.000
126	A	165	LYS	1	0.856	0.937	15.919	-0.271	-0.271	0.000	0.000	0.000	0.000
127	A	166	LEU	0	-0.016	0.015	22.318	0.004	0.004	0.000	0.000	0.000	0.000
128	A	167	PHE	0	-0.028	-0.013	25.488	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	168	ILE	0	-0.011	-0.013	22.721	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	169	ASN	0	0.031	0.017	22.561	0.011	0.011	0.000	0.000	0.000	0.000
131	A	170	ASP	-1	-0.815	-0.922	19.275	0.265	0.265	0.000	0.000	0.000	0.000
132	A	171	HIS	0	-0.004	0.005	21.273	-0.023	-0.023	0.000	0.000	0.000	0.000
133	A	172	MET	0	-0.022	-0.006	24.124	-0.018	-0.018	0.000	0.000	0.000	0.000
134	A	173	LEU	0	0.011	0.008	17.890	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	174	ASP	-1	-0.826	-0.917	18.876	0.209	0.209	0.000	0.000	0.000	0.000
136	A	175	LYS	1	0.841	0.933	20.847	-0.120	-0.120	0.000	0.000	0.000	0.000
137	A	176	ILE	0	0.027	0.007	20.750	-0.017	-0.017	0.000	0.000	0.000	0.000
138	A	177	LYS	1	0.863	0.925	14.280	-0.262	-0.262	0.000	0.000	0.000	0.000
139	A	178	SER	0	0.021	0.003	19.756	-0.025	-0.025	0.000	0.000	0.000	0.000
140	A	179	ILE	0	-0.028	-0.009	22.631	-0.018	-0.018	0.000	0.000	0.000	0.000
141	A	180	LEU	0	-0.008	-0.008	18.730	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	181	GLN	0	-0.040	-0.030	17.659	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	182	ASN	0	-0.045	-0.032	21.102	-0.017	-0.017	0.000	0.000	0.000	0.000
144	A	183	ARG	1	0.891	0.953	23.781	0.015	0.015	0.000	0.000	0.000	0.000
145	A	184	LEU	0	-0.001	-0.001	18.039	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	185	VAL	0	0.011	0.014	22.214	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	186	TYR	0	0.024	0.012	24.169	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	187	VAL	0	-0.014	-0.002	23.860	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	188	GLU	-1	-0.773	-0.861	22.598	-0.177	-0.177	0.000	0.000	0.000	0.000
150	A	189	MET	0	-0.052	-0.037	24.798	0.002	0.002	0.000	0.000	0.000	0.000
151	A	190	SER	0	-0.053	-0.031	28.421	0.003	0.003	0.000	0.000	0.000	0.000
152	A	191	LYS	1	0.759	0.885	22.423	0.177	0.177	0.000	0.000	0.000	0.000
153	A	192	HIS	0	-0.115	-0.059	24.782	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:40:ILE)