FMO DATABASE

FMODB ID: 3QMGL

Calculation Name: 3G8L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3G8L

Chain ID: A

ChEMBL ID:

UniProt ID: Q9JIP9

Base Structure: X-ray

Registration Date: 2023-03-14

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1632371.967538
FMO2-HF: Nuclear repulsion	1566213.691415
FMO2-HF: Total energy	-66158.276122
FMO2-MP2: Total energy	-66346.165761

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:109:PRO)

Summations of interaction energy for fragment #1(A:109: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.
-6.612	-1.833	4.007	-3.825	-4.961	-0.025

Interaction energy analysis for fragmet #1(A:109:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : -0.003

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	111	ASN	0	-0.030	-0.022	3.877	-3.226	-0.932	-0.021	-1.228	-1.045	0.006
4	A	112	ASP	-1	-0.716	-0.864	2.410	-3.830	-1.545	4.029	-2.569	-3.745	-0.031
5	A	113	LEU	0	-0.034	-0.002	4.333	-0.207	-0.007	-0.001	-0.028	-0.171	0.000
6	A	114	LEU	0	0.013	0.001	6.375	0.086	0.086	0.000	0.000	0.000	0.000
7	A	115	GLU	-1	-0.908	-0.958	7.126	0.257	0.257	0.000	0.000	0.000	0.000
8	A	116	SER	0	-0.087	-0.027	7.289	0.028	0.028	0.000	0.000	0.000	0.000
9	A	117	LEU	0	0.047	-0.002	9.461	0.035	0.035	0.000	0.000	0.000	0.000
10	A	118	HIS	0	-0.017	0.004	11.901	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	119	LYS	1	0.935	0.943	11.061	0.149	0.149	0.000	0.000	0.000	0.000
12	A	120	GLU	-1	-0.825	-0.893	13.050	-0.204	-0.204	0.000	0.000	0.000	0.000
13	A	121	GLN	0	0.007	0.022	15.320	0.013	0.013	0.000	0.000	0.000	0.000
14	A	122	ASN	0	-0.071	-0.040	17.543	0.007	0.007	0.000	0.000	0.000	0.000
15	A	123	ARG	1	0.865	0.933	14.995	0.171	0.171	0.000	0.000	0.000	0.000
16	A	124	TRP	0	0.044	0.007	15.408	0.009	0.009	0.000	0.000	0.000	0.000
17	A	125	TYR	0	-0.011	0.011	21.316	0.010	0.010	0.000	0.000	0.000	0.000
18	A	126	SER	0	-0.097	-0.033	23.402	0.005	0.005	0.000	0.000	0.000	0.000
19	A	127	GLU	-1	-0.893	-0.957	21.844	-0.111	-0.111	0.000	0.000	0.000	0.000
20	A	128	THR	0	-0.025	-0.030	24.825	0.004	0.004	0.000	0.000	0.000	0.000
21	A	129	LYS	1	0.753	0.864	27.222	0.036	0.036	0.000	0.000	0.000	0.000
22	A	130	THR	0	-0.028	-0.013	29.160	0.001	0.001	0.000	0.000	0.000	0.000
23	A	131	PHE	0	0.002	0.023	32.687	0.002	0.002	0.000	0.000	0.000	0.000
24	A	132	SER	0	-0.020	-0.016	35.954	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	133	ASP	-1	-0.823	-0.924	38.031	-0.024	-0.024	0.000	0.000	0.000	0.000
26	A	134	SER	0	-0.017	0.023	39.247	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	135	SER	0	0.057	0.028	40.924	0.001	0.001	0.000	0.000	0.000	0.000
28	A	136	GLN	0	-0.071	-0.074	42.846	0.001	0.001	0.000	0.000	0.000	0.000
29	A	137	HIS	0	-0.059	-0.028	43.181	0.000	0.000	0.000	0.000	0.000	0.000
30	A	138	THR	0	0.081	0.017	45.162	0.000	0.000	0.000	0.000	0.000	0.000
31	A	139	GLY	0	0.025	0.051	44.734	0.000	0.000	0.000	0.000	0.000	0.000
32	A	140	ARG	1	0.773	0.872	40.748	0.014	0.014	0.000	0.000	0.000	0.000
33	A	141	GLY	0	0.033	0.011	40.690	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	142	PHE	0	-0.107	-0.063	34.431	0.002	0.002	0.000	0.000	0.000	0.000
35	A	143	GLU	-1	-0.727	-0.862	31.721	-0.029	-0.029	0.000	0.000	0.000	0.000
36	A	144	LYS	1	0.842	0.905	30.967	0.042	0.042	0.000	0.000	0.000	0.000
37	A	145	TYR	0	0.009	-0.011	22.128	0.003	0.003	0.000	0.000	0.000	0.000
38	A	146	TRP	0	0.009	0.002	24.773	0.000	0.000	0.000	0.000	0.000	0.000
39	A	147	PHE	0	0.044	0.033	19.248	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	148	CYS	0	-0.071	-0.028	20.883	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	149	TYR	0	0.055	0.015	12.499	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	150	GLY	0	-0.006	0.013	17.859	0.010	0.010	0.000	0.000	0.000	0.000
43	A	151	ILE	0	0.040	0.021	18.683	0.004	0.004	0.000	0.000	0.000	0.000
44	A	152	LYS	1	0.762	0.846	21.546	0.100	0.100	0.000	0.000	0.000	0.000
45	A	154	TYR	0	-0.068	-0.068	20.490	0.006	0.006	0.000	0.000	0.000	0.000
46	A	155	TYR	0	0.054	0.031	25.116	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	156	PHE	0	0.002	-0.006	22.752	0.006	0.006	0.000	0.000	0.000	0.000
48	A	157	VAL	0	-0.016	0.001	28.747	0.000	0.000	0.000	0.000	0.000	0.000
49	A	158	MET	0	0.005	-0.010	28.864	0.003	0.003	0.000	0.000	0.000	0.000
50	A	159	ASP	-1	-0.797	-0.820	32.447	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	160	ARG	1	0.959	0.966	33.870	0.001	0.001	0.000	0.000	0.000	0.000
52	A	161	LYS	1	0.895	0.949	35.842	0.019	0.019	0.000	0.000	0.000	0.000
53	A	162	THR	0	0.052	0.045	36.942	0.000	0.000	0.000	0.000	0.000	0.000
54	A	163	TRP	0	-0.008	0.024	34.151	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	164	SER	0	0.087	0.000	37.584	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	165	GLY	0	-0.008	0.001	39.912	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	166	CYS	0	-0.020	0.003	31.182	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	167	LYS	1	0.928	0.985	36.379	0.018	0.018	0.000	0.000	0.000	0.000
59	A	168	GLN	0	0.051	-0.004	37.397	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	169	THR	0	0.024	-0.005	36.411	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	170	CYS	0	-0.053	0.015	28.825	0.000	0.000	0.000	0.000	0.000	0.000
62	A	171	GLN	0	0.019	0.007	35.550	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	172	ILE	0	-0.004	0.005	38.367	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	173	SER	0	-0.041	-0.015	35.395	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	174	SER	0	-0.040	-0.008	35.888	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	175	LEU	0	-0.049	-0.025	30.862	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	176	SER	0	0.000	-0.009	32.535	0.002	0.002	0.000	0.000	0.000	0.000
68	A	177	LEU	0	0.017	0.003	31.449	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	178	LEU	0	-0.059	-0.039	24.425	0.000	0.000	0.000	0.000	0.000	0.000
70	A	179	LYS	1	0.914	0.956	28.314	0.059	0.059	0.000	0.000	0.000	0.000
71	A	180	ILE	0	-0.013	-0.011	22.661	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	181	ASP	-1	-0.715	-0.809	23.263	-0.071	-0.071	0.000	0.000	0.000	0.000
73	A	182	ASN	0	-0.022	0.008	19.902	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	183	GLU	-1	-0.745	-0.875	17.762	-0.032	-0.032	0.000	0.000	0.000	0.000
75	A	184	ASP	-1	-0.878	-0.910	15.740	-0.132	-0.132	0.000	0.000	0.000	0.000
76	A	185	GLU	-1	-0.739	-0.840	16.598	-0.096	-0.096	0.000	0.000	0.000	0.000
77	A	186	LEU	0	-0.041	-0.012	18.675	0.005	0.005	0.000	0.000	0.000	0.000
78	A	187	LYS	1	0.846	0.877	14.295	0.037	0.037	0.000	0.000	0.000	0.000
79	A	188	PHE	0	0.005	0.002	10.469	0.009	0.009	0.000	0.000	0.000	0.000
80	A	189	LEU	0	-0.018	-0.010	15.406	0.012	0.012	0.000	0.000	0.000	0.000
81	A	190	LYS	1	0.893	0.968	17.898	0.008	0.008	0.000	0.000	0.000	0.000
82	A	191	LEU	0	0.012	-0.001	12.566	0.026	0.026	0.000	0.000	0.000	0.000
83	A	192	LEU	0	-0.014	0.003	15.074	0.016	0.016	0.000	0.000	0.000	0.000
84	A	193	VAL	0	0.000	0.014	16.666	0.001	0.001	0.000	0.000	0.000	0.000
85	A	194	PRO	0	0.054	0.029	20.046	0.015	0.015	0.000	0.000	0.000	0.000
86	A	195	SER	0	-0.029	-0.014	21.859	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	196	ASP	-1	-0.852	-0.923	23.475	0.002	0.002	0.000	0.000	0.000	0.000
88	A	197	SER	0	-0.084	-0.058	26.601	0.005	0.005	0.000	0.000	0.000	0.000
89	A	198	TYR	0	0.004	-0.007	24.484	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	199	TRP	0	0.000	0.003	29.275	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	200	ILE	0	-0.011	-0.007	26.965	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	201	GLY	0	-0.002	0.014	30.461	0.003	0.003	0.000	0.000	0.000	0.000
93	A	202	LEU	0	-0.021	-0.008	30.035	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	203	SER	0	0.044	0.009	32.797	0.002	0.002	0.000	0.000	0.000	0.000
95	A	204	TYR	0	0.023	0.024	36.313	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	205	ASP	-1	-0.840	-0.911	39.456	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	206	ASN	0	-0.017	-0.029	42.553	0.001	0.001	0.000	0.000	0.000	0.000
98	A	207	LYS	1	0.923	0.976	45.613	0.011	0.011	0.000	0.000	0.000	0.000
99	A	208	LYS	1	0.857	0.897	41.473	0.019	0.019	0.000	0.000	0.000	0.000
100	A	209	LYS	1	0.939	0.996	43.009	0.005	0.005	0.000	0.000	0.000	0.000
101	A	210	ASP	-1	-0.801	-0.908	37.222	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	211	TRP	0	-0.049	-0.025	34.670	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	212	ALA	0	-0.027	-0.006	35.693	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	213	TRP	0	0.054	0.031	27.457	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	214	ILE	0	-0.026	-0.032	33.408	0.000	0.000	0.000	0.000	0.000	0.000
106	A	215	ASN	0	-0.089	-0.054	35.316	0.000	0.000	0.000	0.000	0.000	0.000
107	A	216	ASN	0	0.031	0.028	36.796	0.002	0.002	0.000	0.000	0.000	0.000
108	A	217	GLY	0	0.013	0.023	33.576	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	218	PRO	0	-0.024	-0.014	30.913	0.003	0.003	0.000	0.000	0.000	0.000
110	A	219	SER	0	-0.039	-0.047	26.616	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	220	LYS	1	0.939	0.961	23.793	0.087	0.087	0.000	0.000	0.000	0.000
112	A	221	LEU	0	0.015	0.000	22.898	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	222	ALA	0	0.011	0.019	24.736	0.004	0.004	0.000	0.000	0.000	0.000
114	A	223	LEU	0	-0.019	0.006	26.037	0.002	0.002	0.000	0.000	0.000	0.000
115	A	224	ASN	0	0.040	-0.005	27.851	0.003	0.003	0.000	0.000	0.000	0.000
116	A	225	THR	0	0.043	0.006	30.670	0.004	0.004	0.000	0.000	0.000	0.000
117	A	226	MET	0	0.017	0.037	33.685	0.002	0.002	0.000	0.000	0.000	0.000
118	A	227	LYS	1	0.902	0.956	26.112	-0.025	-0.025	0.000	0.000	0.000	0.000
119	A	228	TYR	0	-0.045	-0.033	28.446	0.003	0.003	0.000	0.000	0.000	0.000
120	A	229	ASN	0	-0.048	-0.039	34.559	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	230	ILE	0	0.116	0.035	37.955	0.000	0.000	0.000	0.000	0.000	0.000
122	A	231	ARG	1	0.829	0.943	39.819	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	232	ASP	-1	-0.879	-0.910	37.206	0.020	0.020	0.000	0.000	0.000	0.000
124	A	233	GLY	0	0.024	-0.015	37.818	0.000	0.000	0.000	0.000	0.000	0.000
125	A	234	GLY	0	0.013	0.019	38.654	0.000	0.000	0.000	0.000	0.000	0.000
126	A	235	CYS	0	-0.178	-0.078	35.914	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	236	MET	0	0.029	0.016	29.714	0.003	0.003	0.000	0.000	0.000	0.000
128	A	237	LEU	0	0.024	0.026	29.802	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	238	LEU	0	-0.062	-0.045	22.777	0.002	0.002	0.000	0.000	0.000	0.000
130	A	239	SER	0	0.044	0.038	24.718	0.005	0.005	0.000	0.000	0.000	0.000
131	A	240	LYS	1	0.845	0.912	17.220	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	241	THR	0	-0.045	-0.019	19.752	0.005	0.005	0.000	0.000	0.000	0.000
133	A	242	ARG	1	0.816	0.882	21.867	-0.035	-0.035	0.000	0.000	0.000	0.000
134	A	243	LEU	0	0.018	0.002	23.451	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	244	ASP	-1	-0.806	-0.886	26.415	0.030	0.030	0.000	0.000	0.000	0.000
136	A	245	ASN	0	-0.018	-0.028	29.921	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	246	ASP	-1	-0.654	-0.800	33.583	0.012	0.012	0.000	0.000	0.000	0.000
138	A	247	ASN	0	-0.029	0.021	36.204	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	249	ASP	-1	-0.941	-1.037	39.520	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	250	LYS	1	0.978	0.991	36.523	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	251	SER	0	-0.064	-0.082	37.611	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	252	PHE	0	-0.039	-0.026	32.098	0.002	0.002	0.000	0.000	0.000	0.000
143	A	253	ILE	0	0.056	0.047	28.942	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	255	ILE	0	-0.008	0.008	24.733	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	257	GLY	0	0.074	0.018	27.290	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	258	LYS	1	0.875	0.947	27.262	0.076	0.076	0.000	0.000	0.000	0.000
147	A	259	ARG	1	0.826	0.900	26.492	0.063	0.063	0.000	0.000	0.000	0.000
148	A	260	LEU	0	0.031	-0.007	23.882	0.007	0.007	0.000	0.000	0.000	0.000
149	A	261	ASP	-1	-0.886	-0.947	27.546	-0.070	-0.070	0.000	0.000	0.000	0.000
150	A	262	LYS	1	0.903	0.958	29.298	0.070	0.070	0.000	0.000	0.000	0.000
151	A	263	PHE	0	-0.010	0.024	22.869	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	264	PRO	0	0.029	-0.004	25.854	0.005	0.005	0.000	0.000	0.000	0.000
153	A	265	HIS	0	0.029	0.016	28.364	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:109:PRO)