FMO DATABASE

FMODB ID: N919Q

Calculation Name: 2XGV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2XGV

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-21

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	133
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1150488.712507
FMO2-HF: Nuclear repulsion	1098794.430437
FMO2-HF: Total energy	-51694.282069
FMO2-MP2: Total energy	-51846.387994

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:PRO)

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

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.
-16.519	-7.229	16.575	-10.134	-15.729	-0.053

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : 0.002

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	VAL	0	-0.005	0.002	2.255	-0.865	1.800	0.949	-1.428	-2.186	0.003
4	A	4	ASN	0	0.006	-0.013	4.809	0.119	0.168	-0.001	-0.008	-0.040	0.000
5	A	5	ARG	1	0.801	0.861	4.760	1.266	1.353	-0.001	-0.002	-0.084	0.000
6	A	6	GLY	0	0.009	0.016	10.711	0.071	0.071	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.032	-0.027	9.714	0.067	0.067	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.043	0.031	12.562	0.056	0.056	0.000	0.000	0.000	0.000
9	A	9	TRP	0	-0.057	-0.033	6.465	-0.048	-0.048	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.015	0.008	7.850	0.187	0.187	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.030	-0.053	3.543	-1.656	-1.136	0.007	-0.158	-0.369	-0.001
12	A	12	GLU	-1	-0.789	-0.856	2.466	-1.130	0.119	0.442	-0.446	-1.245	0.000
13	A	13	PRO	0	0.015	0.001	1.963	-6.647	-8.588	7.517	-2.926	-2.650	-0.029
14	A	14	MET	0	0.002	0.020	2.882	-1.465	0.482	0.285	-0.638	-1.593	0.002
15	A	15	SER	0	-0.015	0.002	3.738	-1.328	-1.246	0.004	0.014	-0.100	0.000
16	A	16	THR	0	0.096	0.018	6.273	0.318	0.318	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.930	0.976	7.438	-1.079	-1.079	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.011	-0.001	4.929	-0.414	-0.414	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.065	0.044	7.864	-0.036	-0.036	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.019	0.007	9.939	-0.147	-0.147	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.033	-0.015	10.844	-0.098	-0.098	0.000	0.000	0.000	0.000
22	A	22	TRP	0	-0.003	-0.012	10.269	-0.041	-0.041	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.012	0.020	12.227	-0.111	-0.111	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.814	0.868	15.259	-0.483	-0.483	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.025	-0.006	14.439	-0.110	-0.110	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.004	-0.016	15.236	-0.069	-0.069	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.021	-0.004	17.748	-0.050	-0.050	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.880	-0.909	19.956	0.334	0.334	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.827	0.912	19.516	-0.385	-0.385	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.060	0.046	21.549	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.007	-0.013	16.468	0.042	0.042	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.018	-0.033	18.530	0.029	0.029	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.025	0.026	20.737	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.049	0.009	20.131	0.032	0.032	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.818	-0.889	18.804	0.335	0.335	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.014	-0.009	15.731	0.064	0.064	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.010	0.014	15.213	0.085	0.085	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.026	-0.022	15.080	0.033	0.033	0.000	0.000	0.000	0.000
39	A	39	TYR	0	-0.039	-0.026	10.604	0.040	0.040	0.000	0.000	0.000	0.000
40	A	40	TRP	0	0.029	0.011	9.963	0.244	0.244	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.028	0.035	10.148	0.141	0.141	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.035	-0.004	9.287	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.040	-0.031	6.566	0.101	0.101	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.014	-0.023	5.323	0.669	0.669	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.127	-0.060	5.576	-0.094	-0.094	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.819	-0.893	2.377	-0.048	-0.253	2.263	-0.757	-1.301	-0.001
47	A	47	LEU	0	-0.053	-0.013	2.201	-3.491	-1.196	4.316	-2.513	-4.098	-0.012
48	A	48	SER	0	0.006	-0.025	3.086	-0.923	-0.986	0.024	0.267	-0.228	0.000
49	A	49	SER	0	0.042	-0.006	5.173	0.464	0.532	-0.001	-0.001	-0.065	0.000
50	A	50	ARG	1	0.831	0.919	8.134	0.135	0.135	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.761	-0.832	2.844	-0.417	2.120	0.771	-1.538	-1.770	-0.015
52	A	52	GLN	0	-0.048	-0.045	6.543	0.056	0.056	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.006	0.013	8.468	-0.085	-0.085	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.054	-0.025	9.175	-0.031	-0.031	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.022	-0.021	7.151	-0.083	-0.083	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.019	0.012	11.030	-0.155	-0.155	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.882	-0.935	13.825	0.394	0.394	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.046	-0.031	12.802	-0.071	-0.071	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.005	0.012	15.535	-0.025	-0.025	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.031	0.018	17.262	-0.062	-0.062	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.007	-0.004	20.482	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.005	-0.016	20.363	0.007	0.007	0.000	0.000	0.000	0.000
63	A	63	GLN	0	-0.017	-0.013	22.735	0.029	0.029	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.028	0.026	24.582	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.734	-0.848	22.150	0.269	0.269	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.822	0.915	18.463	-0.396	-0.396	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.824	-0.907	21.096	0.234	0.234	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.063	-0.027	23.865	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.002	0.005	16.707	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.021	0.008	20.349	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.012	0.000	21.314	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.018	0.003	20.287	-0.024	-0.024	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.012	-0.019	16.368	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.850	-0.901	20.111	0.126	0.126	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.831	-0.899	22.850	0.081	0.081	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.822	0.893	20.599	-0.159	-0.159	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.018	-0.020	20.308	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.819	0.895	21.825	-0.101	-0.101	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.850	-0.910	24.558	0.097	0.097	0.000	0.000	0.000	0.000
80	A	80	TRP	0	-0.042	-0.030	20.044	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.760	-0.863	22.468	0.013	0.013	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.037	0.000	24.791	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.064	-0.024	23.047	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	PRO	0	-0.026	-0.008	28.101	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	85	GLN	0	-0.059	-0.057	25.542	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.012	0.016	27.776	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.008	0.009	25.233	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.041	0.022	22.472	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	89	PRO	0	-0.037	-0.023	19.353	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.081	-0.079	16.704	-0.022	-0.022	0.000	0.000	0.000	0.000
91	A	91	THR	0	0.033	0.007	18.823	0.026	0.026	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.003	-0.046	17.857	0.009	0.009	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.028	0.012	17.261	0.030	0.030	0.000	0.000	0.000	0.000
94	A	94	HIS	0	-0.008	0.025	14.817	0.033	0.033	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.003	0.017	13.162	0.013	0.013	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.823	0.887	12.581	-0.130	-0.130	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.009	0.006	11.480	0.047	0.047	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.008	0.004	12.277	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.033	-0.036	15.496	-0.042	-0.042	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.036	0.032	13.741	0.004	0.004	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.796	-0.905	12.764	-0.478	-0.478	0.000	0.000	0.000	0.000
102	A	102	GLN	0	0.012	0.007	7.497	0.083	0.083	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.022	0.005	10.121	-0.196	-0.196	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.006	-0.001	11.805	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.000	0.021	6.853	0.028	0.028	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.029	0.020	7.757	-0.148	-0.148	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.031	-0.020	9.525	0.150	0.150	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.003	-0.012	11.610	-0.035	-0.035	0.000	0.000	0.000	0.000
109	A	109	GLN	0	0.067	0.029	13.448	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.027	0.020	11.219	0.070	0.070	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.860	0.922	7.861	0.879	0.879	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.905	-0.916	9.964	0.013	0.013	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.034	0.013	12.557	0.078	0.078	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.025	0.012	7.693	0.086	0.086	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.012	-0.003	7.583	0.250	0.250	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.011	0.006	11.270	0.055	0.055	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.020	0.012	10.430	0.026	0.026	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.889	0.943	8.321	-0.568	-0.568	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.026	0.002	11.703	0.017	0.017	0.000	0.000	0.000	0.000
120	A	120	TRP	0	-0.004	-0.011	15.094	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.032	0.013	12.043	-0.016	-0.016	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.039	-0.029	13.774	0.009	0.009	0.000	0.000	0.000	0.000
123	A	123	GLN	0	0.019	-0.005	16.100	-0.030	-0.030	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.030	0.027	18.858	-0.026	-0.026	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.023	-0.015	15.604	-0.020	-0.020	0.000	0.000	0.000	0.000
126	A	126	MET	0	-0.017	-0.006	19.672	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.007	-0.009	21.882	-0.034	-0.034	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.012	-0.004	21.870	-0.017	-0.017	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.022	0.021	23.362	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	130	GLN	0	-0.052	-0.033	25.255	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.031	-0.015	27.558	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.755	0.859	25.792	-0.224	-0.224	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.038	0.006	29.490	-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:1:PRO)