FMO DATABASE

FMODB ID: G6N61

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1148831.15537
FMO2-HF: Nuclear repulsion	1097137.573261
FMO2-HF: Total energy	-51693.582109
FMO2-MP2: Total energy	-51845.719779

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.
1.371	-1.864	38.584	-14.62	-20.73	-0.086

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 : 0.013 / q_NPA : -0.015

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	VAL	0	0.010	0.009	2.236	-0.255	1.898	1.072	-1.202	-2.023	0.004
4	A	4	ASN	0	0.023	-0.001	4.861	-0.017	0.014	-0.001	-0.007	-0.023	0.000
5	A	5	ARG	1	0.823	0.906	5.300	1.362	1.362	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.013	0.009	10.132	0.076	0.076	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.019	-0.009	9.224	0.115	0.115	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.024	0.022	12.313	0.048	0.048	0.000	0.000	0.000	0.000
9	A	9	TRP	0	-0.061	-0.044	6.983	-0.076	-0.076	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.024	0.015	7.462	0.209	0.209	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.029	-0.013	3.174	-2.543	-1.507	0.086	-0.393	-0.728	0.000
12	A	12	GLU	-1	-0.848	-0.919	2.703	-1.192	0.336	0.087	-0.499	-1.116	0.001
13	A	13	PRO	0	0.015	0.006	1.850	-5.226	-10.985	13.872	-4.420	-3.694	-0.040
14	A	14	MET	0	0.016	0.025	2.312	-2.529	-1.205	2.651	-1.218	-2.756	0.005
15	A	15	SER	0	-0.030	-0.002	3.085	-0.027	-0.749	0.076	0.803	-0.158	0.001
16	A	16	THR	0	0.112	0.022	6.437	0.253	0.253	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.921	0.969	7.602	-0.735	-0.735	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.010	-0.004	4.994	-0.293	-0.293	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.079	0.051	6.836	0.011	0.011	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.016	0.009	9.025	-0.096	-0.096	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.036	-0.020	10.927	-0.068	-0.068	0.000	0.000	0.000	0.000
22	A	22	TRP	0	-0.008	-0.006	9.958	-0.035	-0.035	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.030	0.014	11.947	-0.086	-0.086	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.810	0.869	14.671	-0.384	-0.384	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.003	0.008	14.511	-0.078	-0.078	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.016	-0.011	15.035	-0.050	-0.050	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.017	-0.001	17.650	-0.040	-0.040	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.882	-0.915	19.867	0.269	0.269	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.907	0.962	18.644	-0.342	-0.342	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.043	0.046	20.987	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.030	0.008	16.200	0.036	0.036	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.015	-0.018	18.557	0.016	0.016	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.037	0.036	20.659	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.059	0.015	20.111	0.026	0.026	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.905	-0.944	19.127	0.271	0.271	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.014	-0.027	15.517	0.046	0.046	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.024	0.024	15.102	0.074	0.074	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.033	-0.029	15.162	0.026	0.026	0.000	0.000	0.000	0.000
39	A	39	TYR	0	-0.051	-0.033	10.331	0.007	0.007	0.000	0.000	0.000	0.000
40	A	40	TRP	0	0.007	-0.008	10.043	0.199	0.199	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.030	0.037	10.227	0.128	0.128	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.013	0.002	9.980	0.007	0.007	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.063	-0.037	6.660	0.090	0.090	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.018	-0.021	5.223	0.524	0.524	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.066	-0.016	6.239	-0.136	-0.136	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.866	-0.926	2.657	-0.848	-0.260	0.506	-0.376	-0.718	-0.001
47	A	47	LEU	0	-0.050	-0.010	2.224	-3.540	-1.580	5.484	-3.101	-4.343	-0.023
48	A	48	SER	0	0.012	-0.005	3.206	-1.299	-1.370	0.008	0.228	-0.166	0.000
49	A	49	SER	0	0.059	0.002	5.202	0.344	0.398	-0.001	-0.001	-0.052	0.000
50	A	50	ARG	1	0.901	0.939	8.232	-0.142	-0.142	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.816	-0.910	2.333	17.771	12.414	14.744	-4.434	-4.953	-0.033
52	A	52	GLN	0	-0.026	-0.026	6.494	-0.162	-0.162	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.005	0.016	8.607	-0.111	-0.111	0.000	0.000	0.000	0.000
54	A	54	GLN	0	0.014	0.015	8.533	-0.102	-0.102	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.018	-0.015	6.895	-0.127	-0.127	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.014	0.009	10.561	-0.153	-0.153	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.935	-0.974	13.630	0.419	0.419	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.077	-0.037	11.445	-0.067	-0.067	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.023	-0.001	14.427	-0.036	-0.036	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.013	0.009	16.388	-0.047	-0.047	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.013	-0.003	19.608	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.026	-0.005	19.908	0.013	0.013	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.021	0.008	22.878	0.029	0.029	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.041	0.031	24.732	0.003	0.003	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.822	-0.905	22.155	0.243	0.243	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.880	0.944	18.178	-0.368	-0.368	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.885	-0.935	21.620	0.220	0.220	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.070	-0.041	24.342	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.006	0.000	16.785	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.024	0.009	20.238	0.004	0.004	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.027	0.009	21.237	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.017	0.002	20.122	-0.024	-0.024	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.020	-0.024	16.286	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.962	-0.983	20.155	0.171	0.171	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.925	-0.957	22.622	0.099	0.099	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.842	0.919	20.516	-0.169	-0.169	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.026	-0.029	20.557	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.949	0.973	21.582	-0.116	-0.116	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.843	-0.910	24.717	0.108	0.108	0.000	0.000	0.000	0.000
80	A	80	TRP	0	-0.065	-0.044	19.667	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.797	-0.882	22.694	0.070	0.070	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.059	-0.011	24.900	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.065	-0.022	23.650	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	84	PRO	0	-0.014	-0.011	27.960	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	85	GLN	0	-0.039	-0.031	25.700	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.034	0.031	27.284	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.022	-0.006	25.442	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.022	-0.002	22.492	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	89	PRO	0	-0.018	0.000	19.156	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.083	-0.097	16.674	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	91	THR	0	0.026	-0.004	18.796	0.019	0.019	0.000	0.000	0.000	0.000
92	A	92	SER	0	0.013	-0.043	17.904	0.015	0.015	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.013	0.004	17.309	0.035	0.035	0.000	0.000	0.000	0.000
94	A	94	HIS	0	-0.002	0.033	14.817	0.049	0.049	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.004	0.014	13.114	0.040	0.040	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.929	0.963	12.627	-0.153	-0.153	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.006	0.010	11.745	0.067	0.067	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.034	-0.019	12.423	0.007	0.007	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.046	-0.027	15.193	-0.045	-0.045	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.029	0.030	13.991	0.015	0.015	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.842	-0.928	12.678	-0.238	-0.238	0.000	0.000	0.000	0.000
102	A	102	GLN	0	0.030	-0.007	7.798	-0.148	-0.148	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.034	0.030	9.948	-0.183	-0.183	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.036	0.018	11.720	-0.034	-0.034	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.005	0.033	6.969	0.013	0.013	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.019	0.013	7.611	-0.121	-0.121	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.034	-0.037	9.354	0.083	0.083	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.003	-0.016	11.561	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	109	GLN	0	0.045	0.018	13.399	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.023	0.027	10.915	0.064	0.064	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.889	0.925	7.703	0.745	0.745	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.877	-0.880	9.669	0.052	0.052	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.024	0.009	12.394	0.069	0.069	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.015	0.000	7.542	0.080	0.080	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.042	-0.027	8.256	0.176	0.176	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.013	0.006	11.358	0.038	0.038	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.015	0.012	10.569	0.008	0.008	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.919	0.972	8.979	-0.507	-0.507	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.016	-0.006	11.778	0.008	0.008	0.000	0.000	0.000	0.000
120	A	120	TRP	0	0.006	-0.008	15.294	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.021	0.008	12.055	-0.020	-0.020	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.043	-0.021	14.340	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	123	GLN	0	-0.010	-0.016	16.654	-0.029	-0.029	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.051	0.030	19.181	-0.022	-0.022	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.023	-0.018	15.776	-0.017	-0.017	0.000	0.000	0.000	0.000
126	A	126	MET	0	-0.012	-0.006	20.182	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.005	-0.005	22.403	-0.022	-0.022	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.021	-0.015	22.005	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.020	0.015	23.513	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	130	GLN	0	-0.067	-0.043	25.461	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.039	-0.002	27.900	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.782	0.892	25.748	-0.205	-0.205	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.007	0.014	29.614	-0.012	-0.012	0.000	0.000	0.000	0.000

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