FMO DATABASE

FMODB ID: LJVR9

Calculation Name: 3G7G-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3G7G

Chain ID: A

ChEMBL ID:

UniProt ID: Q97DZ9

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	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	151
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1432102.656425
FMO2-HF: Nuclear repulsion	1371951.223482
FMO2-HF: Total energy	-60151.432942
FMO2-MP2: Total energy	-60326.103371

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:8:GLU)

Summations of interaction energy for fragment #1(A:8:GLU)

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.
4.878	7.747	0.313	-1.126	-2.057	-0.004

Interaction energy analysis for fragmet #1(A:8:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.950 / q_NPA : -0.985

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	10	ASN	0	0.032	0.017	2.962	7.251	10.055	0.314	-1.118	-2.001	-0.004
4	A	11	TYR	0	-0.035	-0.031	4.767	-3.888	-3.823	-0.001	-0.008	-0.056	0.000
5	A	12	GLU	-1	-0.851	-0.920	8.245	21.215	21.215	0.000	0.000	0.000	0.000
6	A	13	GLU	-1	-0.958	-0.978	11.561	17.217	17.217	0.000	0.000	0.000	0.000
7	A	14	VAL	0	-0.052	-0.018	14.397	-0.584	-0.584	0.000	0.000	0.000	0.000
8	A	15	PHE	0	-0.010	-0.024	17.307	-0.876	-0.876	0.000	0.000	0.000	0.000
9	A	16	SER	0	0.006	0.005	19.484	0.692	0.692	0.000	0.000	0.000	0.000
10	A	17	ILE	0	-0.044	-0.029	21.921	-0.558	-0.558	0.000	0.000	0.000	0.000
11	A	18	THR	0	-0.037	-0.002	25.083	0.309	0.309	0.000	0.000	0.000	0.000
12	A	19	ILE	0	-0.007	-0.009	27.227	-0.336	-0.336	0.000	0.000	0.000	0.000
13	A	20	THR	0	0.028	0.025	29.983	0.036	0.036	0.000	0.000	0.000	0.000
14	A	21	VAL	0	-0.029	-0.023	31.795	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	22	ASP	-1	-0.836	-0.907	34.624	7.623	7.623	0.000	0.000	0.000	0.000
16	A	23	LYS	1	0.893	0.941	37.025	-7.040	-7.040	0.000	0.000	0.000	0.000
17	A	24	PRO	0	0.002	-0.016	36.525	-0.033	-0.033	0.000	0.000	0.000	0.000
18	A	25	ILE	0	-0.032	-0.003	38.450	-0.239	-0.239	0.000	0.000	0.000	0.000
19	A	26	LEU	0	-0.026	-0.023	39.683	0.162	0.162	0.000	0.000	0.000	0.000
20	A	27	ILE	0	-0.049	-0.010	39.764	-0.170	-0.170	0.000	0.000	0.000	0.000
21	A	28	GLY	0	0.015	-0.006	40.824	-0.222	-0.222	0.000	0.000	0.000	0.000
22	A	29	GLN	0	0.021	0.007	39.595	0.302	0.302	0.000	0.000	0.000	0.000
23	A	30	ASP	-1	-0.829	-0.898	40.176	7.460	7.460	0.000	0.000	0.000	0.000
24	A	31	ASP	-1	-0.862	-0.938	39.493	7.855	7.855	0.000	0.000	0.000	0.000
25	A	32	ILE	0	-0.054	-0.018	38.031	0.106	0.106	0.000	0.000	0.000	0.000
26	A	33	VAL	0	-0.091	-0.054	36.321	0.308	0.308	0.000	0.000	0.000	0.000
27	A	34	GLY	0	0.053	0.035	35.248	0.351	0.351	0.000	0.000	0.000	0.000
28	A	35	ARG	1	0.918	0.949	35.847	-8.264	-8.264	0.000	0.000	0.000	0.000
29	A	36	ARG	1	0.918	0.972	32.897	-8.664	-8.664	0.000	0.000	0.000	0.000
30	A	37	GLN	0	0.004	-0.021	33.814	-0.484	-0.484	0.000	0.000	0.000	0.000
31	A	38	LEU	0	-0.017	-0.005	35.448	0.266	0.266	0.000	0.000	0.000	0.000
32	A	39	ILE	0	0.019	0.013	32.986	-0.220	-0.220	0.000	0.000	0.000	0.000
33	A	40	PRO	0	0.045	0.020	34.423	0.217	0.217	0.000	0.000	0.000	0.000
34	A	41	ILE	0	-0.018	-0.002	30.609	0.135	0.135	0.000	0.000	0.000	0.000
35	A	42	ILE	0	-0.010	-0.001	34.360	-0.134	-0.134	0.000	0.000	0.000	0.000
36	A	43	SER	0	-0.042	-0.026	34.616	-0.092	-0.092	0.000	0.000	0.000	0.000
37	A	44	GLY	0	0.097	0.026	30.742	0.210	0.210	0.000	0.000	0.000	0.000
38	A	45	LYS	1	0.913	0.975	29.146	-10.393	-10.393	0.000	0.000	0.000	0.000
39	A	46	VAL	0	-0.002	0.002	25.041	0.350	0.350	0.000	0.000	0.000	0.000
40	A	47	SER	0	-0.050	-0.026	24.899	-0.360	-0.360	0.000	0.000	0.000	0.000
41	A	48	GLY	0	0.143	0.064	21.894	0.640	0.640	0.000	0.000	0.000	0.000
42	A	49	ASN	0	-0.028	-0.008	20.546	-0.684	-0.684	0.000	0.000	0.000	0.000
43	A	50	ASN	0	-0.017	-0.006	22.217	-0.355	-0.355	0.000	0.000	0.000	0.000
44	A	51	PHE	0	0.014	0.001	22.809	-0.126	-0.126	0.000	0.000	0.000	0.000
45	A	52	ASN	0	0.031	0.006	24.848	0.353	0.353	0.000	0.000	0.000	0.000
46	A	53	GLY	0	0.050	0.020	27.869	-0.278	-0.278	0.000	0.000	0.000	0.000
47	A	54	LYS	1	0.887	0.959	30.290	-8.461	-8.461	0.000	0.000	0.000	0.000
48	A	55	VAL	0	0.019	0.015	29.468	0.128	0.128	0.000	0.000	0.000	0.000
49	A	56	LEU	0	-0.087	-0.043	31.885	-0.329	-0.329	0.000	0.000	0.000	0.000
50	A	57	PRO	0	0.025	-0.004	34.904	0.088	0.088	0.000	0.000	0.000	0.000
51	A	58	GLY	0	0.013	0.002	36.530	0.073	0.073	0.000	0.000	0.000	0.000
52	A	59	GLY	0	-0.006	0.012	33.474	0.060	0.060	0.000	0.000	0.000	0.000
53	A	60	ILE	0	-0.006	0.001	33.341	-0.208	-0.208	0.000	0.000	0.000	0.000
54	A	61	ASP	-1	-0.793	-0.916	28.915	10.964	10.964	0.000	0.000	0.000	0.000
55	A	62	SER	0	-0.023	-0.011	31.613	-0.351	-0.351	0.000	0.000	0.000	0.000
56	A	63	GLN	0	-0.059	-0.041	29.738	0.147	0.147	0.000	0.000	0.000	0.000
57	A	64	ILE	0	-0.018	-0.017	31.079	-0.387	-0.387	0.000	0.000	0.000	0.000
58	A	65	VAL	0	-0.001	0.007	30.924	0.402	0.402	0.000	0.000	0.000	0.000
59	A	66	ARG	1	0.846	0.919	30.068	-9.991	-9.991	0.000	0.000	0.000	0.000
60	A	67	PRO	0	0.018	0.011	32.568	0.077	0.077	0.000	0.000	0.000	0.000
61	A	68	ASP	-1	-0.895	-0.957	28.886	10.448	10.448	0.000	0.000	0.000	0.000
62	A	69	GLY	0	0.042	0.025	30.664	0.191	0.191	0.000	0.000	0.000	0.000
63	A	70	LYS	1	0.908	0.973	24.262	-11.745	-11.745	0.000	0.000	0.000	0.000
64	A	71	CYS	0	-0.037	-0.010	27.337	-0.462	-0.462	0.000	0.000	0.000	0.000
65	A	72	GLU	-1	-0.913	-0.959	26.313	11.171	11.171	0.000	0.000	0.000	0.000
66	A	73	LEU	0	-0.074	-0.047	25.098	-0.445	-0.445	0.000	0.000	0.000	0.000
67	A	74	SER	0	0.016	-0.019	26.299	0.306	0.306	0.000	0.000	0.000	0.000
68	A	75	ALA	0	0.007	0.019	27.278	-0.458	-0.458	0.000	0.000	0.000	0.000
69	A	76	ARG	1	0.916	0.960	28.144	-9.219	-9.219	0.000	0.000	0.000	0.000
70	A	77	TYR	0	0.013	-0.002	25.284	-0.275	-0.275	0.000	0.000	0.000	0.000
71	A	78	ALA	0	0.034	0.023	29.683	0.214	0.214	0.000	0.000	0.000	0.000
72	A	79	ILE	0	-0.016	0.001	25.744	-0.137	-0.137	0.000	0.000	0.000	0.000
73	A	80	ARG	1	0.868	0.936	30.175	-8.860	-8.860	0.000	0.000	0.000	0.000
74	A	81	LEU	0	-0.007	-0.010	26.272	0.030	0.030	0.000	0.000	0.000	0.000
75	A	82	ASP	-1	-0.887	-0.948	30.611	9.783	9.783	0.000	0.000	0.000	0.000
76	A	83	ASP	-1	-0.823	-0.877	30.178	9.922	9.922	0.000	0.000	0.000	0.000
77	A	84	GLY	0	0.006	0.000	33.072	-0.204	-0.204	0.000	0.000	0.000	0.000
78	A	85	ALA	0	-0.043	-0.016	29.973	-0.193	-0.193	0.000	0.000	0.000	0.000
79	A	86	ALA	0	-0.025	-0.017	31.180	0.011	0.011	0.000	0.000	0.000	0.000
80	A	87	ILE	0	-0.018	-0.015	24.863	0.170	0.170	0.000	0.000	0.000	0.000
81	A	88	TYR	0	0.021	0.020	28.346	-0.169	-0.169	0.000	0.000	0.000	0.000
82	A	89	ILE	0	-0.014	-0.018	23.931	0.399	0.399	0.000	0.000	0.000	0.000
83	A	90	GLU	-1	-0.781	-0.900	25.530	10.223	10.223	0.000	0.000	0.000	0.000
84	A	91	ASN	0	0.013	0.039	21.780	0.984	0.984	0.000	0.000	0.000	0.000
85	A	92	ASN	0	0.065	0.075	22.853	-0.818	-0.818	0.000	0.000	0.000	0.000
86	A	93	GLY	0	0.002	-0.025	21.780	0.803	0.803	0.000	0.000	0.000	0.000
87	A	94	ILE	0	-0.051	-0.010	19.856	-0.618	-0.618	0.000	0.000	0.000	0.000
88	A	95	ARG	1	0.908	0.953	22.374	-10.769	-10.769	0.000	0.000	0.000	0.000
89	A	96	THR	0	-0.013	-0.001	22.539	-0.407	-0.407	0.000	0.000	0.000	0.000
90	A	97	VAL	0	0.035	0.017	24.675	0.361	0.361	0.000	0.000	0.000	0.000
91	A	98	PRO	0	0.031	0.013	24.847	-0.077	-0.077	0.000	0.000	0.000	0.000
92	A	99	ASP	-1	-0.896	-0.953	27.036	9.712	9.712	0.000	0.000	0.000	0.000
93	A	100	GLU	-1	-0.931	-0.964	29.331	10.452	10.452	0.000	0.000	0.000	0.000
94	A	101	TYR	0	0.013	-0.007	28.157	-0.274	-0.274	0.000	0.000	0.000	0.000
95	A	102	ILE	0	-0.002	-0.001	29.624	-0.095	-0.095	0.000	0.000	0.000	0.000
96	A	103	GLU	-1	-0.913	-0.971	32.611	8.201	8.201	0.000	0.000	0.000	0.000
97	A	104	ALA	0	0.051	0.043	34.159	-0.153	-0.153	0.000	0.000	0.000	0.000
98	A	105	VAL	0	-0.082	-0.040	30.414	-0.094	-0.094	0.000	0.000	0.000	0.000
99	A	106	LYS	1	0.866	0.943	33.849	-8.751	-8.751	0.000	0.000	0.000	0.000
100	A	107	SER	0	-0.021	0.001	36.731	-0.127	-0.127	0.000	0.000	0.000	0.000
101	A	108	GLY	0	-0.085	-0.025	36.344	-0.132	-0.132	0.000	0.000	0.000	0.000
102	A	109	GLU	-1	-0.927	-0.975	37.171	8.099	8.099	0.000	0.000	0.000	0.000
103	A	110	PHE	0	-0.050	-0.042	32.419	0.282	0.282	0.000	0.000	0.000	0.000
104	A	111	VAL	0	0.011	0.014	29.243	0.004	0.004	0.000	0.000	0.000	0.000
105	A	112	ASP	-1	-0.829	-0.905	27.983	11.683	11.683	0.000	0.000	0.000	0.000
106	A	113	PRO	0	-0.049	-0.038	26.670	0.305	0.305	0.000	0.000	0.000	0.000
107	A	114	ASN	0	-0.020	-0.026	23.554	0.806	0.806	0.000	0.000	0.000	0.000
108	A	115	ALA	0	-0.015	0.015	23.266	0.528	0.528	0.000	0.000	0.000	0.000
109	A	116	TYR	0	-0.042	-0.022	24.168	0.039	0.039	0.000	0.000	0.000	0.000
110	A	117	TYR	0	0.014	0.030	16.069	1.164	1.164	0.000	0.000	0.000	0.000
111	A	118	PHE	0	-0.007	-0.024	20.321	-0.774	-0.774	0.000	0.000	0.000	0.000
112	A	119	ARG	1	0.906	0.962	15.107	-17.991	-17.991	0.000	0.000	0.000	0.000
113	A	120	THR	0	-0.003	-0.048	18.422	-0.528	-0.528	0.000	0.000	0.000	0.000
114	A	121	ILE	0	0.017	0.012	16.003	1.097	1.097	0.000	0.000	0.000	0.000
115	A	122	PRO	0	-0.043	-0.005	17.761	-0.772	-0.772	0.000	0.000	0.000	0.000
116	A	123	THR	0	0.000	0.009	19.767	0.563	0.563	0.000	0.000	0.000	0.000
117	A	124	PHE	0	-0.012	-0.021	19.222	-0.521	-0.521	0.000	0.000	0.000	0.000
118	A	125	GLU	-1	-0.869	-0.897	24.111	9.705	9.705	0.000	0.000	0.000	0.000
119	A	126	THR	0	0.020	-0.012	25.193	-0.214	-0.214	0.000	0.000	0.000	0.000
120	A	127	TYR	0	-0.072	-0.081	28.187	-0.096	-0.096	0.000	0.000	0.000	0.000
121	A	128	SER	0	0.018	-0.002	29.582	-0.221	-0.221	0.000	0.000	0.000	0.000
122	A	129	PRO	0	0.045	0.007	27.920	0.352	0.352	0.000	0.000	0.000	0.000
123	A	130	LYS	1	0.910	0.987	26.229	-10.544	-10.544	0.000	0.000	0.000	0.000
124	A	131	TYR	0	0.020	-0.039	24.254	0.541	0.541	0.000	0.000	0.000	0.000
125	A	132	LYS	1	0.932	0.974	24.181	-10.094	-10.094	0.000	0.000	0.000	0.000
126	A	133	TRP	0	0.051	0.034	17.179	0.207	0.207	0.000	0.000	0.000	0.000
127	A	134	MET	0	0.003	0.015	19.501	0.411	0.411	0.000	0.000	0.000	0.000
128	A	135	MET	0	-0.066	-0.014	20.835	-0.069	-0.069	0.000	0.000	0.000	0.000
129	A	136	ASN	0	-0.075	-0.035	19.150	-0.191	-0.191	0.000	0.000	0.000	0.000
130	A	137	HIS	0	-0.019	-0.011	13.733	1.112	1.112	0.000	0.000	0.000	0.000
131	A	138	ILE	0	0.029	0.024	13.270	-0.751	-0.751	0.000	0.000	0.000	0.000
132	A	139	PHE	0	0.021	0.007	13.711	1.123	1.123	0.000	0.000	0.000	0.000
133	A	140	VAL	0	0.021	0.011	12.124	-0.506	-0.506	0.000	0.000	0.000	0.000
134	A	141	CYS	0	-0.065	-0.009	14.774	-0.072	-0.072	0.000	0.000	0.000	0.000
135	A	142	CYS	0	-0.017	-0.006	14.667	0.320	0.320	0.000	0.000	0.000	0.000
136	A	143	ALA	0	0.042	0.017	17.604	-0.428	-0.428	0.000	0.000	0.000	0.000
137	A	144	SER	0	-0.018	-0.021	21.311	0.226	0.226	0.000	0.000	0.000	0.000
138	A	145	ARG	1	0.975	0.996	23.871	-11.038	-11.038	0.000	0.000	0.000	0.000
139	A	146	LEU	0	-0.044	-0.030	27.607	-0.102	-0.102	0.000	0.000	0.000	0.000
140	A	147	PRO	0	0.009	-0.006	30.262	0.119	0.119	0.000	0.000	0.000	0.000
141	A	148	GLU	-1	-0.919	-0.965	32.294	8.739	8.739	0.000	0.000	0.000	0.000
142	A	149	ASN	0	-0.029	-0.013	29.704	-0.219	-0.219	0.000	0.000	0.000	0.000
143	A	150	VAL	0	-0.004	0.007	25.377	0.146	0.146	0.000	0.000	0.000	0.000
144	A	151	LEU	0	-0.030	0.002	22.404	-0.108	-0.108	0.000	0.000	0.000	0.000
145	A	152	LEU	0	-0.017	-0.022	21.554	0.436	0.436	0.000	0.000	0.000	0.000
146	A	153	LYS	1	0.998	1.004	17.107	-16.562	-16.562	0.000	0.000	0.000	0.000
147	A	154	PHE	0	0.014	-0.002	17.225	0.428	0.428	0.000	0.000	0.000	0.000
148	A	155	TYR	0	0.020	0.001	11.701	0.136	0.136	0.000	0.000	0.000	0.000
149	A	156	LYS	1	0.894	0.967	12.169	-21.777	-21.777	0.000	0.000	0.000	0.000
150	A	157	ILE	0	-0.004	-0.014	8.408	1.927	1.927	0.000	0.000	0.000	0.000
151	A	158	SER	0	-0.045	-0.027	7.279	-2.203	-2.203	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:GLU)