FMO DATABASE

FMODB ID: LJ9K9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1551304.934159
FMO2-HF: Nuclear repulsion	1490439.820048
FMO2-HF: Total energy	-60865.114111
FMO2-MP2: Total energy	-61045.24334

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.
-5.656	-2.095	0.86	-2.045	-2.375	-0.013

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 : -0.053 / q_NPA : -0.047

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	-0.041	-0.059	3.215	-2.138	-0.160	0.057	-0.957	-1.078	-0.001
4	A	41	ARG	1	0.827	0.874	5.605	1.309	1.309	0.000	0.000	0.000	0.000
5	A	42	ALA	0	0.006	0.008	7.773	0.222	0.222	0.000	0.000	0.000	0.000
6	A	43	GLU	-1	-0.801	-0.867	7.395	-1.887	-1.887	0.000	0.000	0.000	0.000
7	A	44	ILE	0	-0.032	-0.007	4.605	0.245	0.328	-0.001	-0.005	-0.077	0.000
8	A	45	LEU	0	-0.006	-0.009	8.858	0.235	0.235	0.000	0.000	0.000	0.000
9	A	46	HIS	0	0.018	0.008	12.255	0.114	0.114	0.000	0.000	0.000	0.000
10	A	47	GLN	0	0.053	0.047	8.556	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	48	PHE	0	0.008	-0.018	12.115	0.100	0.100	0.000	0.000	0.000	0.000
12	A	49	GLU	-1	-0.918	-0.957	13.708	-0.203	-0.203	0.000	0.000	0.000	0.000
13	A	50	ASP	-1	-0.894	-0.953	15.170	-0.157	-0.157	0.000	0.000	0.000	0.000
14	A	51	ARG	1	0.753	0.883	13.804	0.088	0.088	0.000	0.000	0.000	0.000
15	A	52	ILE	0	-0.041	-0.025	16.826	0.028	0.028	0.000	0.000	0.000	0.000
16	A	53	LEU	0	-0.015	-0.011	19.337	0.019	0.019	0.000	0.000	0.000	0.000
17	A	54	ASP	-1	-0.844	-0.895	18.821	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	55	TYR	0	-0.104	-0.041	20.900	0.016	0.016	0.000	0.000	0.000	0.000
19	A	56	GLY	0	-0.022	-0.004	22.669	0.007	0.007	0.000	0.000	0.000	0.000
20	A	57	ALA	0	-0.079	-0.022	22.907	0.000	0.000	0.000	0.000	0.000	0.000
21	A	58	ALA	0	-0.015	-0.014	24.510	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	59	TYR	0	0.056	0.008	16.802	0.002	0.002	0.000	0.000	0.000	0.000
23	A	60	THR	0	-0.045	-0.018	22.534	0.004	0.004	0.000	0.000	0.000	0.000
24	A	61	HIS	0	-0.007	0.000	15.656	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	62	VAL	0	-0.045	-0.012	20.817	0.010	0.010	0.000	0.000	0.000	0.000
26	A	63	SER	0	0.019	-0.038	21.693	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	64	ALA	0	0.030	-0.016	23.452	0.014	0.014	0.000	0.000	0.000	0.000
28	A	65	ALA	0	-0.022	-0.014	24.871	0.014	0.014	0.000	0.000	0.000	0.000
29	A	66	GLU	-1	-0.813	-0.870	25.572	-0.176	-0.176	0.000	0.000	0.000	0.000
30	A	67	LEU	0	-0.005	0.015	24.692	0.008	0.008	0.000	0.000	0.000	0.000
31	A	68	PRO	0	0.019	0.010	27.286	0.007	0.007	0.000	0.000	0.000	0.000
32	A	69	GLY	0	0.009	0.008	30.904	0.008	0.008	0.000	0.000	0.000	0.000
33	A	70	ALA	0	0.011	0.010	27.206	0.007	0.007	0.000	0.000	0.000	0.000
34	A	71	ILE	0	0.021	0.007	27.939	0.006	0.006	0.000	0.000	0.000	0.000
35	A	72	ALA	0	-0.047	-0.023	30.368	0.008	0.008	0.000	0.000	0.000	0.000
36	A	73	LYS	1	0.937	0.961	30.703	0.107	0.107	0.000	0.000	0.000	0.000
37	A	74	ALA	0	-0.031	-0.018	29.634	0.005	0.005	0.000	0.000	0.000	0.000
38	A	75	LEU	0	-0.018	-0.009	31.751	0.006	0.006	0.000	0.000	0.000	0.000
39	A	76	GLY	0	0.001	0.020	34.881	0.005	0.005	0.000	0.000	0.000	0.000
40	A	77	ASN	0	-0.048	-0.051	37.296	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	78	ALA	0	-0.038	0.008	38.527	0.003	0.003	0.000	0.000	0.000	0.000
42	A	79	ARG	1	0.944	0.985	37.350	0.061	0.061	0.000	0.000	0.000	0.000
43	A	80	ARG	1	0.855	0.924	39.136	0.033	0.033	0.000	0.000	0.000	0.000
44	A	81	VAL	0	0.024	0.012	33.651	0.001	0.001	0.000	0.000	0.000	0.000
45	A	82	ILE	0	0.013	0.000	34.483	0.000	0.000	0.000	0.000	0.000	0.000
46	A	83	VAL	0	-0.023	-0.015	32.777	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	84	PRO	0	0.042	0.035	30.006	0.004	0.004	0.000	0.000	0.000	0.000
48	A	85	ALA	0	0.025	0.001	32.683	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	86	GLY	0	-0.042	-0.024	30.130	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	87	ILE	0	-0.043	-0.007	27.972	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	88	PRO	0	-0.006	0.003	27.352	0.005	0.005	0.000	0.000	0.000	0.000
52	A	89	ALA	0	0.044	0.009	30.649	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	90	PRO	0	-0.014	-0.019	30.568	0.001	0.001	0.000	0.000	0.000	0.000
54	A	91	TRP	0	0.033	0.010	24.396	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	92	LEU	0	-0.015	-0.002	30.818	0.001	0.001	0.000	0.000	0.000	0.000
56	A	93	THR	0	0.026	-0.017	34.295	0.000	0.000	0.000	0.000	0.000	0.000
57	A	94	VAL	0	0.040	0.006	36.935	0.003	0.003	0.000	0.000	0.000	0.000
58	A	95	GLY	0	-0.021	-0.017	40.232	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	96	MET	0	-0.073	0.004	33.139	0.002	0.002	0.000	0.000	0.000	0.000
60	A	97	ASP	-1	-0.830	-0.891	39.282	-0.038	-0.038	0.000	0.000	0.000	0.000
61	A	98	VAL	0	-0.036	-0.024	37.390	0.000	0.000	0.000	0.000	0.000	0.000
62	A	99	LEU	0	-0.024	-0.002	38.551	0.003	0.003	0.000	0.000	0.000	0.000
63	A	100	ARG	1	0.894	0.937	34.520	0.050	0.050	0.000	0.000	0.000	0.000
64	A	101	ASP	-1	-0.695	-0.817	36.656	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	102	GLU	-1	-0.911	-0.937	36.769	-0.034	-0.034	0.000	0.000	0.000	0.000
66	A	103	PRO	0	-0.020	-0.032	41.012	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	104	PRO	0	-0.024	-0.017	40.024	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	105	LEU	0	0.015	0.018	38.255	0.001	0.001	0.000	0.000	0.000	0.000
69	A	106	SER	0	-0.029	-0.051	41.055	0.002	0.002	0.000	0.000	0.000	0.000
70	A	107	HIS	0	0.038	-0.004	40.268	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	108	ALA	0	0.047	0.030	41.702	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	109	GLU	-1	-0.876	-0.918	42.754	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	110	LEU	0	-0.053	-0.034	36.705	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	111	ASP	-1	-0.947	-0.974	38.734	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	112	ARG	1	0.884	0.955	40.620	0.019	0.019	0.000	0.000	0.000	0.000
76	A	113	ALA	0	-0.055	-0.018	38.166	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	114	ASP	-1	-0.827	-0.910	38.051	-0.037	-0.037	0.000	0.000	0.000	0.000
78	A	115	ALA	0	-0.046	-0.031	33.077	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	116	VAL	0	-0.033	0.010	30.297	0.002	0.002	0.000	0.000	0.000	0.000
80	A	117	LEU	0	-0.005	0.002	28.250	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	118	THR	0	-0.055	-0.039	25.043	0.006	0.006	0.000	0.000	0.000	0.000
82	A	119	GLY	0	0.049	0.050	23.648	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	120	CYS	0	-0.032	-0.008	19.245	0.007	0.007	0.000	0.000	0.000	0.000
84	A	121	ALA	0	-0.017	0.000	19.327	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	122	VAL	0	-0.022	-0.008	13.151	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	123	ALA	0	0.004	0.004	14.135	0.031	0.031	0.000	0.000	0.000	0.000
87	A	124	ILE	0	-0.023	-0.002	10.522	-0.039	-0.039	0.000	0.000	0.000	0.000
88	A	125	SER	0	0.025	-0.022	8.642	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	126	GLU	-1	-0.871	-0.927	8.608	0.650	0.650	0.000	0.000	0.000	0.000
90	A	127	THR	0	-0.039	-0.043	10.564	0.037	0.037	0.000	0.000	0.000	0.000
91	A	128	GLY	0	0.067	0.037	13.699	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	129	THR	0	-0.067	-0.039	14.968	0.021	0.021	0.000	0.000	0.000	0.000
93	A	130	ILE	0	0.019	0.009	16.149	-0.031	-0.031	0.000	0.000	0.000	0.000
94	A	131	ILE	0	-0.010	-0.005	16.279	0.024	0.024	0.000	0.000	0.000	0.000
95	A	132	LEU	0	0.002	0.010	19.512	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	133	ASP	-1	-0.734	-0.860	21.975	-0.027	-0.027	0.000	0.000	0.000	0.000
97	A	134	HIS	0	-0.074	-0.020	23.873	0.009	0.009	0.000	0.000	0.000	0.000
98	A	135	ARG	1	0.814	0.879	22.840	0.038	0.038	0.000	0.000	0.000	0.000
99	A	136	ALA	0	0.043	0.008	27.344	0.000	0.000	0.000	0.000	0.000	0.000
100	A	137	ASP	-1	-0.850	-0.920	24.462	-0.081	-0.081	0.000	0.000	0.000	0.000
101	A	138	GLN	0	-0.025	-0.021	23.611	0.002	0.002	0.000	0.000	0.000	0.000
102	A	139	GLY	0	0.026	0.026	27.666	0.003	0.003	0.000	0.000	0.000	0.000
103	A	140	ARG	1	0.768	0.835	29.850	0.020	0.020	0.000	0.000	0.000	0.000
104	A	141	ARG	1	1.003	0.981	28.997	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	142	ALA	0	-0.003	0.001	31.322	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	143	LEU	0	0.003	0.007	32.007	0.000	0.000	0.000	0.000	0.000	0.000
107	A	144	SER	0	0.055	0.023	28.333	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	145	LEU	0	-0.088	-0.038	30.118	0.002	0.002	0.000	0.000	0.000	0.000
109	A	146	ILE	0	0.002	-0.007	32.338	0.002	0.002	0.000	0.000	0.000	0.000
110	A	147	PRO	0	0.031	0.033	33.741	0.000	0.000	0.000	0.000	0.000	0.000
111	A	148	ASP	-1	-0.723	-0.834	33.789	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	149	PHE	0	-0.070	-0.045	29.846	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	150	HIS	0	-0.013	-0.012	25.070	0.004	0.004	0.000	0.000	0.000	0.000
114	A	151	ILE	0	0.012	0.004	27.453	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	152	CYS	0	-0.045	-0.014	22.926	0.001	0.001	0.000	0.000	0.000	0.000
116	A	153	VAL	0	-0.006	-0.017	22.613	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	154	VAL	0	0.014	-0.011	16.649	0.009	0.009	0.000	0.000	0.000	0.000
118	A	155	ARG	1	0.836	0.897	17.517	0.192	0.192	0.000	0.000	0.000	0.000
119	A	156	GLU	-1	-0.795	-0.895	11.599	-0.680	-0.680	0.000	0.000	0.000	0.000
120	A	157	ASP	-1	-0.832	-0.902	12.736	-0.327	-0.327	0.000	0.000	0.000	0.000
121	A	158	GLN	0	-0.085	-0.051	13.167	0.009	0.009	0.000	0.000	0.000	0.000
122	A	159	ILE	0	-0.014	0.013	10.778	0.052	0.052	0.000	0.000	0.000	0.000
123	A	160	VAL	0	-0.015	-0.004	8.065	-0.139	-0.139	0.000	0.000	0.000	0.000
124	A	161	GLN	0	0.066	0.046	2.715	-2.860	-1.360	0.804	-1.083	-1.220	-0.012
125	A	162	THR	0	-0.037	-0.057	5.350	0.216	0.216	0.000	0.000	0.000	0.000
126	A	163	VAL	0	0.043	-0.003	8.114	-0.113	-0.113	0.000	0.000	0.000	0.000
127	A	164	ARG	1	0.787	0.885	9.323	-0.362	-0.362	0.000	0.000	0.000	0.000
128	A	165	GLU	-1	-0.754	-0.864	5.657	-0.198	-0.198	0.000	0.000	0.000	0.000
129	A	166	GLY	0	0.057	0.026	9.578	-0.066	-0.066	0.000	0.000	0.000	0.000
130	A	167	VAL	0	-0.027	-0.023	12.497	-0.022	-0.022	0.000	0.000	0.000	0.000
131	A	168	GLU	-1	-0.895	-0.939	12.003	0.132	0.132	0.000	0.000	0.000	0.000
132	A	169	ALA	0	-0.018	0.004	12.973	-0.019	-0.019	0.000	0.000	0.000	0.000
133	A	170	VAL	0	0.015	0.008	14.712	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	171	ALA	0	0.018	0.015	17.193	0.006	0.006	0.000	0.000	0.000	0.000
135	A	172	ALA	0	-0.050	-0.039	18.991	0.003	0.003	0.000	0.000	0.000	0.000
136	A	173	SER	0	0.055	0.002	21.160	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	174	VAL	0	-0.014	0.012	21.218	0.002	0.002	0.000	0.000	0.000	0.000
138	A	175	ARG	1	0.923	0.959	19.301	-0.047	-0.047	0.000	0.000	0.000	0.000
139	A	176	GLU	-1	-0.822	-0.876	24.800	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	177	GLY	0	-0.014	0.008	26.880	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	178	ARG	1	0.779	0.888	25.194	0.015	0.015	0.000	0.000	0.000	0.000
142	A	179	PRO	0	-0.040	-0.017	26.012	0.007	0.007	0.000	0.000	0.000	0.000
143	A	180	LEU	0	0.018	-0.004	20.372	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	181	THR	0	-0.060	-0.052	23.662	0.012	0.012	0.000	0.000	0.000	0.000
145	A	182	TRP	0	-0.028	-0.008	16.530	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	183	LEU	0	-0.003	0.002	21.145	0.011	0.011	0.000	0.000	0.000	0.000
147	A	184	SER	0	0.021	0.011	18.707	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	185	GLY	0	0.049	0.039	18.866	0.004	0.004	0.000	0.000	0.000	0.000
149	A	186	GLY	0	-0.049	-0.014	17.925	0.013	0.013	0.000	0.000	0.000	0.000
150	A	187	SER	0	-0.001	-0.007	14.911	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	199	GLY	0	0.013	-0.013	34.762	0.000	0.000	0.000	0.000	0.000	0.000
152	A	200	VAL	0	-0.062	-0.035	35.576	0.001	0.001	0.000	0.000	0.000	0.000
153	A	201	HIS	0	-0.014	-0.014	31.444	0.003	0.003	0.000	0.000	0.000	0.000
154	A	202	GLY	0	0.021	0.028	30.811	0.003	0.003	0.000	0.000	0.000	0.000
155	A	203	PRO	0	-0.047	-0.010	29.578	0.001	0.001	0.000	0.000	0.000	0.000
156	A	204	ARG	1	0.809	0.879	30.118	0.017	0.017	0.000	0.000	0.000	0.000
157	A	205	ARG	1	0.908	0.974	30.096	0.045	0.045	0.000	0.000	0.000	0.000
158	A	206	LEU	0	0.061	0.036	22.941	0.000	0.000	0.000	0.000	0.000	0.000
159	A	207	GLN	0	-0.071	-0.033	24.998	0.005	0.005	0.000	0.000	0.000	0.000
160	A	208	VAL	0	0.029	0.017	19.629	0.002	0.002	0.000	0.000	0.000	0.000
161	A	209	ILE	0	-0.031	-0.017	22.900	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	210	VAL	0	0.058	0.037	16.306	0.005	0.005	0.000	0.000	0.000	0.000
163	A	211	VAL	0	-0.029	-0.006	19.332	0.007	0.007	0.000	0.000	0.000	0.000
164	A	212	GLY	0	0.016	0.020	16.942	-0.025	-0.025	0.000	0.000	0.000	0.000

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