FMO DATABASE

FMODB ID: 3Q81L

Calculation Name: 2G40-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2G40

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RT57

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	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	164
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1551885.384764
FMO2-HF: Nuclear repulsion	1491020.683796
FMO2-HF: Total energy	-60864.700968
FMO2-MP2: Total energy	-61044.841598

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:38:PRO)

Summations of interaction energy for fragment #1(A:38: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.
-5.711	-2.044	0.569	-2.007	-2.227	-0.011

Interaction energy analysis for fragmet #1(A:38:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.044 / q_NPA : -0.042

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	40	SER	0	-0.028	-0.023	3.220	-1.935	0.002	0.054	-0.946	-1.044	-0.001
4	A	41	ARG	1	0.866	0.905	5.568	1.337	1.337	0.000	0.000	0.000	0.000
5	A	42	ALA	0	0.012	0.010	7.789	0.237	0.237	0.000	0.000	0.000	0.000
6	A	43	GLU	-1	-0.835	-0.913	6.925	-2.287	-2.287	0.000	0.000	0.000	0.000
7	A	44	ILE	0	-0.035	-0.007	4.786	0.286	0.360	-0.001	-0.003	-0.069	0.000
8	A	45	LEU	0	-0.006	-0.011	8.828	0.251	0.251	0.000	0.000	0.000	0.000
9	A	46	HIS	0	0.030	0.013	12.295	0.113	0.113	0.000	0.000	0.000	0.000
10	A	47	GLN	0	0.048	0.056	8.534	0.038	0.038	0.000	0.000	0.000	0.000
11	A	48	PHE	0	-0.001	-0.022	12.114	0.109	0.109	0.000	0.000	0.000	0.000
12	A	49	GLU	-1	-0.935	-0.963	13.684	-0.212	-0.212	0.000	0.000	0.000	0.000
13	A	50	ASP	-1	-0.906	-0.957	15.202	-0.187	-0.187	0.000	0.000	0.000	0.000
14	A	51	ARG	1	0.819	0.940	13.387	0.066	0.066	0.000	0.000	0.000	0.000
15	A	52	ILE	0	-0.038	-0.022	16.825	0.030	0.030	0.000	0.000	0.000	0.000
16	A	53	LEU	0	-0.022	-0.016	19.321	0.019	0.019	0.000	0.000	0.000	0.000
17	A	54	ASP	-1	-0.880	-0.937	19.038	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	55	TYR	0	-0.115	-0.050	20.869	0.017	0.017	0.000	0.000	0.000	0.000
19	A	56	GLY	0	-0.021	-0.002	22.664	0.007	0.007	0.000	0.000	0.000	0.000
20	A	57	ALA	0	-0.075	-0.020	22.923	0.000	0.000	0.000	0.000	0.000	0.000
21	A	58	ALA	0	-0.015	-0.015	24.493	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	59	TYR	0	0.071	0.015	16.964	0.003	0.003	0.000	0.000	0.000	0.000
23	A	60	THR	0	-0.065	-0.023	22.595	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	61	HIS	0	-0.005	-0.006	15.978	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	62	VAL	0	-0.032	0.000	20.869	0.008	0.008	0.000	0.000	0.000	0.000
26	A	63	SER	0	0.034	-0.003	21.741	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	64	ALA	0	0.037	-0.015	23.493	0.014	0.014	0.000	0.000	0.000	0.000
28	A	65	ALA	0	-0.029	-0.016	24.921	0.014	0.014	0.000	0.000	0.000	0.000
29	A	66	GLU	-1	-0.841	-0.914	25.501	-0.181	-0.181	0.000	0.000	0.000	0.000
30	A	67	LEU	0	-0.002	0.015	24.860	0.008	0.008	0.000	0.000	0.000	0.000
31	A	68	PRO	0	0.015	0.008	27.349	0.008	0.008	0.000	0.000	0.000	0.000
32	A	69	GLY	0	0.012	0.010	30.971	0.008	0.008	0.000	0.000	0.000	0.000
33	A	70	ALA	0	0.011	0.011	27.293	0.007	0.007	0.000	0.000	0.000	0.000
34	A	71	ILE	0	0.017	0.004	28.108	0.006	0.006	0.000	0.000	0.000	0.000
35	A	72	ALA	0	-0.047	-0.022	30.447	0.008	0.008	0.000	0.000	0.000	0.000
36	A	73	LYS	1	0.929	0.957	30.910	0.107	0.107	0.000	0.000	0.000	0.000
37	A	74	ALA	0	-0.027	-0.016	29.739	0.005	0.005	0.000	0.000	0.000	0.000
38	A	75	LEU	0	-0.023	-0.009	31.828	0.006	0.006	0.000	0.000	0.000	0.000
39	A	76	GLY	0	-0.007	0.016	34.966	0.005	0.005	0.000	0.000	0.000	0.000
40	A	77	ASN	0	-0.049	-0.049	37.372	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	78	ALA	0	-0.022	0.015	38.411	0.003	0.003	0.000	0.000	0.000	0.000
42	A	79	ARG	1	0.958	0.990	37.363	0.057	0.057	0.000	0.000	0.000	0.000
43	A	80	ARG	1	0.967	1.007	39.289	0.026	0.026	0.000	0.000	0.000	0.000
44	A	81	VAL	0	0.028	0.015	33.821	0.002	0.002	0.000	0.000	0.000	0.000
45	A	82	ILE	0	0.012	-0.005	34.678	0.000	0.000	0.000	0.000	0.000	0.000
46	A	83	VAL	0	-0.036	-0.020	33.044	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	84	PRO	0	0.026	0.017	30.161	0.004	0.004	0.000	0.000	0.000	0.000
48	A	85	ALA	0	0.029	0.007	32.852	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	86	GLY	0	-0.040	-0.025	30.279	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	87	ILE	0	-0.036	-0.004	28.150	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	88	PRO	0	-0.003	0.002	27.475	0.004	0.004	0.000	0.000	0.000	0.000
52	A	89	ALA	0	0.042	0.009	30.738	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	90	PRO	0	-0.019	-0.023	30.604	0.001	0.001	0.000	0.000	0.000	0.000
54	A	91	TRP	0	0.042	0.015	24.765	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	92	LEU	0	-0.022	-0.007	30.897	0.001	0.001	0.000	0.000	0.000	0.000
56	A	93	THR	0	0.013	-0.019	34.377	0.000	0.000	0.000	0.000	0.000	0.000
57	A	94	VAL	0	0.038	0.005	37.011	0.004	0.004	0.000	0.000	0.000	0.000
58	A	95	GLY	0	-0.026	-0.021	40.305	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	96	MET	0	-0.063	0.005	33.301	0.001	0.001	0.000	0.000	0.000	0.000
60	A	97	ASP	-1	-0.906	-0.941	39.369	-0.037	-0.037	0.000	0.000	0.000	0.000
61	A	98	VAL	0	-0.043	-0.033	37.641	0.001	0.001	0.000	0.000	0.000	0.000
62	A	99	LEU	0	-0.036	-0.010	38.739	0.003	0.003	0.000	0.000	0.000	0.000
63	A	100	ARG	1	0.928	0.954	34.997	0.043	0.043	0.000	0.000	0.000	0.000
64	A	101	ASP	-1	-0.716	-0.821	36.917	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	102	GLU	-1	-0.929	-0.939	37.081	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	103	PRO	0	-0.029	-0.038	41.192	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	104	PRO	0	-0.024	-0.013	40.256	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	105	LEU	0	0.018	0.014	38.386	0.001	0.001	0.000	0.000	0.000	0.000
69	A	106	SER	0	-0.025	-0.025	41.270	0.003	0.003	0.000	0.000	0.000	0.000
70	A	107	HIS	0	0.049	0.002	40.752	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	108	ALA	0	0.042	0.026	41.836	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	109	GLU	-1	-0.922	-0.962	42.856	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	110	LEU	0	-0.043	-0.031	36.950	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	111	ASP	-1	-0.934	-0.970	38.854	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	112	ARG	1	0.881	0.952	40.647	0.014	0.014	0.000	0.000	0.000	0.000
76	A	113	ALA	0	-0.061	-0.023	38.329	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	114	ASP	-1	-0.831	-0.921	38.126	-0.032	-0.032	0.000	0.000	0.000	0.000
78	A	115	ALA	0	-0.045	-0.028	33.163	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	116	VAL	0	-0.034	0.010	30.499	0.002	0.002	0.000	0.000	0.000	0.000
80	A	117	LEU	0	-0.003	0.004	28.459	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	118	THR	0	-0.050	-0.031	25.224	0.006	0.006	0.000	0.000	0.000	0.000
82	A	119	GLY	0	0.042	0.045	23.830	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	120	CYS	0	-0.040	-0.010	19.381	0.008	0.008	0.000	0.000	0.000	0.000
84	A	121	ALA	0	-0.021	-0.003	19.457	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	122	VAL	0	-0.022	-0.008	13.271	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	123	ALA	0	0.009	0.007	14.335	0.026	0.026	0.000	0.000	0.000	0.000
87	A	124	ILE	0	-0.025	-0.006	10.434	-0.031	-0.031	0.000	0.000	0.000	0.000
88	A	125	SER	0	0.012	-0.037	8.632	0.001	0.001	0.000	0.000	0.000	0.000
89	A	126	GLU	-1	-0.865	-0.918	8.668	0.740	0.740	0.000	0.000	0.000	0.000
90	A	127	THR	0	-0.051	-0.052	10.563	0.027	0.027	0.000	0.000	0.000	0.000
91	A	128	GLY	0	0.073	0.039	13.681	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	129	THR	0	-0.059	-0.034	14.939	0.019	0.019	0.000	0.000	0.000	0.000
93	A	130	ILE	0	0.019	0.003	16.128	-0.027	-0.027	0.000	0.000	0.000	0.000
94	A	131	ILE	0	-0.008	-0.004	16.362	0.022	0.022	0.000	0.000	0.000	0.000
95	A	132	LEU	0	0.000	0.005	19.736	-0.021	-0.021	0.000	0.000	0.000	0.000
96	A	133	ASP	-1	-0.742	-0.878	22.246	0.003	0.003	0.000	0.000	0.000	0.000
97	A	134	HIS	0	-0.077	-0.007	24.065	0.009	0.009	0.000	0.000	0.000	0.000
98	A	135	ARG	1	0.864	0.925	23.254	0.011	0.011	0.000	0.000	0.000	0.000
99	A	136	ALA	0	0.045	0.010	27.511	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	137	ASP	-1	-0.869	-0.926	24.675	-0.067	-0.067	0.000	0.000	0.000	0.000
101	A	138	GLN	0	-0.017	-0.012	23.624	0.004	0.004	0.000	0.000	0.000	0.000
102	A	139	GLY	0	0.020	0.020	27.858	0.003	0.003	0.000	0.000	0.000	0.000
103	A	140	ARG	1	0.783	0.841	30.050	0.010	0.010	0.000	0.000	0.000	0.000
104	A	141	ARG	1	1.002	0.978	29.356	-0.035	-0.035	0.000	0.000	0.000	0.000
105	A	142	ALA	0	0.009	0.007	31.540	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	143	LEU	0	0.014	0.015	32.205	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	144	SER	0	0.034	0.012	28.535	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	145	LEU	0	-0.060	-0.023	30.172	0.002	0.002	0.000	0.000	0.000	0.000
109	A	146	ILE	0	-0.008	-0.012	32.382	0.001	0.001	0.000	0.000	0.000	0.000
110	A	147	PRO	0	0.031	0.033	33.801	0.000	0.000	0.000	0.000	0.000	0.000
111	A	148	ASP	-1	-0.719	-0.843	33.747	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	149	PHE	0	-0.076	-0.046	29.643	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	150	HIS	0	-0.019	-0.017	25.457	0.004	0.004	0.000	0.000	0.000	0.000
114	A	151	ILE	0	0.020	0.006	27.534	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	152	CYS	0	-0.036	-0.008	22.887	0.002	0.002	0.000	0.000	0.000	0.000
116	A	153	VAL	0	-0.013	-0.021	22.705	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	154	VAL	0	0.007	-0.012	16.806	0.012	0.012	0.000	0.000	0.000	0.000
118	A	155	ARG	1	0.887	0.933	17.861	0.163	0.163	0.000	0.000	0.000	0.000
119	A	156	GLU	-1	-0.819	-0.923	11.797	-0.652	-0.652	0.000	0.000	0.000	0.000
120	A	157	ASP	-1	-0.862	-0.937	12.797	-0.313	-0.313	0.000	0.000	0.000	0.000
121	A	158	GLN	0	-0.079	-0.036	13.284	0.013	0.013	0.000	0.000	0.000	0.000
122	A	159	ILE	0	-0.009	0.013	10.806	0.056	0.056	0.000	0.000	0.000	0.000
123	A	160	VAL	0	-0.005	0.003	8.199	-0.145	-0.145	0.000	0.000	0.000	0.000
124	A	161	GLN	0	0.088	0.051	2.834	-2.960	-1.304	0.516	-1.058	-1.114	-0.010
125	A	162	THR	0	-0.035	-0.057	5.305	0.157	0.157	0.000	0.000	0.000	0.000
126	A	163	VAL	0	0.053	-0.002	8.081	-0.134	-0.134	0.000	0.000	0.000	0.000
127	A	164	ARG	1	0.782	0.885	9.479	-0.511	-0.511	0.000	0.000	0.000	0.000
128	A	165	GLU	-1	-0.785	-0.882	5.718	0.132	0.132	0.000	0.000	0.000	0.000
129	A	166	GLY	0	0.060	0.031	9.751	-0.091	-0.091	0.000	0.000	0.000	0.000
130	A	167	VAL	0	-0.020	-0.023	12.700	-0.039	-0.039	0.000	0.000	0.000	0.000
131	A	168	GLU	-1	-0.905	-0.940	12.002	0.206	0.206	0.000	0.000	0.000	0.000
132	A	169	ALA	0	-0.009	0.005	13.197	-0.031	-0.031	0.000	0.000	0.000	0.000
133	A	170	VAL	0	0.004	0.006	14.854	-0.021	-0.021	0.000	0.000	0.000	0.000
134	A	171	ALA	0	0.024	0.015	17.334	0.000	0.000	0.000	0.000	0.000	0.000
135	A	172	ALA	0	-0.037	-0.032	19.127	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	173	SER	0	0.021	-0.004	21.293	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	174	VAL	0	-0.003	0.017	21.328	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	175	ARG	1	0.917	0.953	19.741	-0.089	-0.089	0.000	0.000	0.000	0.000
139	A	176	GLU	-1	-0.871	-0.923	25.217	0.009	0.009	0.000	0.000	0.000	0.000
140	A	177	GLY	0	-0.025	0.004	27.028	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	178	ARG	1	0.800	0.905	25.253	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	179	PRO	0	-0.038	-0.013	26.193	0.008	0.008	0.000	0.000	0.000	0.000
143	A	180	LEU	0	0.022	-0.007	20.618	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	181	THR	0	-0.046	-0.059	23.886	0.011	0.011	0.000	0.000	0.000	0.000
145	A	182	TRP	0	-0.020	-0.005	16.317	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	183	LEU	0	-0.005	-0.002	21.125	0.010	0.010	0.000	0.000	0.000	0.000
147	A	184	SER	0	0.008	0.016	18.624	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	185	GLY	0	0.042	0.039	18.846	0.001	0.001	0.000	0.000	0.000	0.000
149	A	186	GLY	0	-0.044	-0.011	17.929	0.011	0.011	0.000	0.000	0.000	0.000
150	A	187	SER	0	-0.006	-0.009	14.869	-0.020	-0.020	0.000	0.000	0.000	0.000
151	A	199	GLY	0	0.015	-0.026	34.734	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	200	VAL	0	-0.072	-0.036	35.547	0.002	0.002	0.000	0.000	0.000	0.000
153	A	201	HIS	0	-0.016	-0.019	31.355	0.004	0.004	0.000	0.000	0.000	0.000
154	A	202	GLY	0	0.016	0.027	30.780	0.004	0.004	0.000	0.000	0.000	0.000
155	A	203	PRO	0	-0.052	-0.010	29.568	0.000	0.000	0.000	0.000	0.000	0.000
156	A	204	ARG	1	0.833	0.908	30.090	0.009	0.009	0.000	0.000	0.000	0.000
157	A	205	ARG	1	0.919	0.977	30.048	0.040	0.040	0.000	0.000	0.000	0.000
158	A	206	LEU	0	0.072	0.041	22.795	0.001	0.001	0.000	0.000	0.000	0.000
159	A	207	GLN	0	-0.071	-0.026	25.235	0.004	0.004	0.000	0.000	0.000	0.000
160	A	208	VAL	0	0.037	0.020	19.577	0.004	0.004	0.000	0.000	0.000	0.000
161	A	209	ILE	0	-0.037	-0.026	22.974	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	210	VAL	0	0.054	0.034	16.365	0.008	0.008	0.000	0.000	0.000	0.000
163	A	211	VAL	0	-0.019	0.000	19.416	0.004	0.004	0.000	0.000	0.000	0.000
164	A	212	GLY	0	0.006	0.018	16.965	-0.023	-0.023	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:38:PRO)