FMO DATABASE

FMODB ID: 9GRQ2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1432615.040711
FMO2-HF: Nuclear repulsion	1372462.693903
FMO2-HF: Total energy	-60152.346808
FMO2-MP2: Total energy	-60327.005271

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.
0.65899999999998	4.305	0.228	-1.632	-2.242	0.002

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 : -0.907 / q_NPA : -0.957

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	0.007	0.008	3.135	2.409	5.980	0.229	-1.624	-2.176	0.002
4	A	11	TYR	0	-0.023	-0.024	4.819	-3.361	-3.286	-0.001	-0.008	-0.066	0.000
5	A	12	GLU	-1	-0.833	-0.886	8.345	21.161	21.161	0.000	0.000	0.000	0.000
6	A	13	GLU	-1	-0.819	-0.879	11.646	17.095	17.095	0.000	0.000	0.000	0.000
7	A	14	VAL	0	-0.044	-0.018	14.522	-0.569	-0.569	0.000	0.000	0.000	0.000
8	A	15	PHE	0	-0.013	-0.018	17.412	-0.810	-0.810	0.000	0.000	0.000	0.000
9	A	16	SER	0	-0.018	-0.010	19.636	0.709	0.709	0.000	0.000	0.000	0.000
10	A	17	ILE	0	-0.032	-0.021	22.081	-0.540	-0.540	0.000	0.000	0.000	0.000
11	A	18	THR	0	-0.032	0.004	25.269	0.321	0.321	0.000	0.000	0.000	0.000
12	A	19	ILE	0	-0.014	-0.018	27.322	-0.348	-0.348	0.000	0.000	0.000	0.000
13	A	20	THR	0	0.034	0.026	30.174	0.013	0.013	0.000	0.000	0.000	0.000
14	A	21	VAL	0	-0.025	-0.021	32.037	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	22	ASP	-1	-0.834	-0.903	34.830	7.609	7.609	0.000	0.000	0.000	0.000
16	A	23	LYS	1	0.890	0.939	37.241	-7.019	-7.019	0.000	0.000	0.000	0.000
17	A	24	PRO	0	-0.006	-0.021	36.644	-0.031	-0.031	0.000	0.000	0.000	0.000
18	A	25	ILE	0	-0.026	-0.002	38.671	-0.238	-0.238	0.000	0.000	0.000	0.000
19	A	26	LEU	0	-0.015	-0.018	40.073	0.161	0.161	0.000	0.000	0.000	0.000
20	A	27	ILE	0	-0.052	-0.015	39.975	-0.172	-0.172	0.000	0.000	0.000	0.000
21	A	28	GLY	0	0.018	-0.001	40.878	-0.222	-0.222	0.000	0.000	0.000	0.000
22	A	29	GLN	0	0.005	-0.001	39.384	0.285	0.285	0.000	0.000	0.000	0.000
23	A	30	ASP	-1	-0.830	-0.893	40.224	7.506	7.506	0.000	0.000	0.000	0.000
24	A	31	ASP	-1	-0.864	-0.940	39.528	7.865	7.865	0.000	0.000	0.000	0.000
25	A	32	ILE	0	-0.078	-0.038	38.090	0.111	0.111	0.000	0.000	0.000	0.000
26	A	33	VAL	0	-0.059	-0.031	36.355	0.310	0.310	0.000	0.000	0.000	0.000
27	A	34	GLY	0	0.054	0.030	35.294	0.350	0.350	0.000	0.000	0.000	0.000
28	A	35	ARG	1	0.919	0.952	35.896	-8.376	-8.376	0.000	0.000	0.000	0.000
29	A	36	ARG	1	0.917	0.972	32.623	-8.795	-8.795	0.000	0.000	0.000	0.000
30	A	37	GLN	0	-0.003	-0.020	33.925	-0.483	-0.483	0.000	0.000	0.000	0.000
31	A	38	LEU	0	-0.015	-0.004	35.525	0.274	0.274	0.000	0.000	0.000	0.000
32	A	39	ILE	0	0.013	0.008	33.152	-0.216	-0.216	0.000	0.000	0.000	0.000
33	A	40	PRO	0	0.044	0.027	34.626	0.215	0.215	0.000	0.000	0.000	0.000
34	A	41	ILE	0	-0.012	-0.002	30.632	0.138	0.138	0.000	0.000	0.000	0.000
35	A	42	ILE	0	-0.018	-0.003	34.553	-0.138	-0.138	0.000	0.000	0.000	0.000
36	A	43	SER	0	-0.043	-0.027	34.800	-0.108	-0.108	0.000	0.000	0.000	0.000
37	A	44	GLY	0	0.096	0.029	30.916	0.210	0.210	0.000	0.000	0.000	0.000
38	A	45	LYS	1	0.913	0.975	29.409	-10.383	-10.383	0.000	0.000	0.000	0.000
39	A	46	VAL	0	0.003	0.002	25.200	0.352	0.352	0.000	0.000	0.000	0.000
40	A	47	SER	0	-0.011	-0.007	24.547	-0.490	-0.490	0.000	0.000	0.000	0.000
41	A	48	GLY	0	0.099	0.041	22.003	0.659	0.659	0.000	0.000	0.000	0.000
42	A	49	ASN	0	-0.023	0.001	20.540	-0.794	-0.794	0.000	0.000	0.000	0.000
43	A	50	ASN	0	-0.027	-0.019	22.279	-0.270	-0.270	0.000	0.000	0.000	0.000
44	A	51	PHE	0	0.022	0.007	22.951	-0.100	-0.100	0.000	0.000	0.000	0.000
45	A	52	ASN	0	0.023	0.007	24.935	0.398	0.398	0.000	0.000	0.000	0.000
46	A	53	GLY	0	0.049	0.020	27.973	-0.275	-0.275	0.000	0.000	0.000	0.000
47	A	54	LYS	1	0.896	0.962	30.409	-8.404	-8.404	0.000	0.000	0.000	0.000
48	A	55	VAL	0	0.006	0.010	29.619	0.126	0.126	0.000	0.000	0.000	0.000
49	A	56	LEU	0	-0.080	-0.039	32.038	-0.326	-0.326	0.000	0.000	0.000	0.000
50	A	57	PRO	0	0.018	-0.010	35.053	0.089	0.089	0.000	0.000	0.000	0.000
51	A	58	GLY	0	0.017	0.004	36.686	0.071	0.071	0.000	0.000	0.000	0.000
52	A	59	GLY	0	-0.006	0.013	33.646	0.065	0.065	0.000	0.000	0.000	0.000
53	A	60	ILE	0	-0.002	-0.002	33.528	-0.203	-0.203	0.000	0.000	0.000	0.000
54	A	61	ASP	-1	-0.799	-0.905	29.550	10.923	10.923	0.000	0.000	0.000	0.000
55	A	62	SER	0	-0.008	-0.003	31.852	-0.347	-0.347	0.000	0.000	0.000	0.000
56	A	63	GLN	0	-0.020	-0.034	30.193	0.219	0.219	0.000	0.000	0.000	0.000
57	A	64	ILE	0	-0.020	-0.018	31.132	-0.375	-0.375	0.000	0.000	0.000	0.000
58	A	65	VAL	0	-0.001	0.008	30.975	0.410	0.410	0.000	0.000	0.000	0.000
59	A	66	ARG	1	0.821	0.887	30.071	-10.119	-10.119	0.000	0.000	0.000	0.000
60	A	67	PRO	0	0.031	0.015	32.614	0.084	0.084	0.000	0.000	0.000	0.000
61	A	68	ASP	-1	-0.904	-0.945	29.077	10.512	10.512	0.000	0.000	0.000	0.000
62	A	69	GLY	0	0.047	0.023	30.706	0.207	0.207	0.000	0.000	0.000	0.000
63	A	70	LYS	1	0.832	0.923	24.839	-11.228	-11.228	0.000	0.000	0.000	0.000
64	A	71	CYS	0	-0.023	-0.007	27.391	-0.488	-0.488	0.000	0.000	0.000	0.000
65	A	72	GLU	-1	-0.828	-0.887	26.364	11.197	11.197	0.000	0.000	0.000	0.000
66	A	73	LEU	0	-0.077	-0.047	24.985	-0.442	-0.442	0.000	0.000	0.000	0.000
67	A	74	SER	0	0.010	0.008	26.352	0.304	0.304	0.000	0.000	0.000	0.000
68	A	75	ALA	0	0.006	0.009	27.443	-0.452	-0.452	0.000	0.000	0.000	0.000
69	A	76	ARG	1	0.884	0.935	28.320	-9.323	-9.323	0.000	0.000	0.000	0.000
70	A	77	TYR	0	0.018	-0.001	25.529	-0.276	-0.276	0.000	0.000	0.000	0.000
71	A	78	ALA	0	0.033	0.021	29.833	0.213	0.213	0.000	0.000	0.000	0.000
72	A	79	ILE	0	-0.010	0.008	25.897	-0.135	-0.135	0.000	0.000	0.000	0.000
73	A	80	ARG	1	0.867	0.921	30.309	-8.805	-8.805	0.000	0.000	0.000	0.000
74	A	81	LEU	0	-0.005	-0.003	26.427	0.015	0.015	0.000	0.000	0.000	0.000
75	A	82	ASP	-1	-0.882	-0.949	30.606	9.746	9.746	0.000	0.000	0.000	0.000
76	A	83	ASP	-1	-0.801	-0.864	29.993	9.891	9.891	0.000	0.000	0.000	0.000
77	A	84	GLY	0	0.011	0.002	33.134	-0.196	-0.196	0.000	0.000	0.000	0.000
78	A	85	ALA	0	-0.044	-0.008	30.051	-0.191	-0.191	0.000	0.000	0.000	0.000
79	A	86	ALA	0	-0.019	-0.013	31.273	0.015	0.015	0.000	0.000	0.000	0.000
80	A	87	ILE	0	-0.010	-0.017	24.992	0.159	0.159	0.000	0.000	0.000	0.000
81	A	88	TYR	0	0.024	0.023	28.454	-0.181	-0.181	0.000	0.000	0.000	0.000
82	A	89	ILE	0	-0.023	-0.023	24.066	0.413	0.413	0.000	0.000	0.000	0.000
83	A	90	GLU	-1	-0.763	-0.853	25.693	10.178	10.178	0.000	0.000	0.000	0.000
84	A	91	ASN	0	0.014	0.021	21.970	0.981	0.981	0.000	0.000	0.000	0.000
85	A	92	ASN	0	0.010	0.012	23.014	-0.751	-0.751	0.000	0.000	0.000	0.000
86	A	93	GLY	0	0.021	-0.013	21.829	0.797	0.797	0.000	0.000	0.000	0.000
87	A	94	ILE	0	-0.039	-0.003	19.875	-0.627	-0.627	0.000	0.000	0.000	0.000
88	A	95	ARG	1	0.853	0.920	22.428	-10.634	-10.634	0.000	0.000	0.000	0.000
89	A	96	THR	0	0.003	0.004	22.624	-0.385	-0.385	0.000	0.000	0.000	0.000
90	A	97	VAL	0	0.019	0.012	24.583	0.357	0.357	0.000	0.000	0.000	0.000
91	A	98	PRO	0	0.035	0.019	24.499	-0.082	-0.082	0.000	0.000	0.000	0.000
92	A	99	ASP	-1	-0.875	-0.947	26.795	9.743	9.743	0.000	0.000	0.000	0.000
93	A	100	GLU	-1	-0.884	-0.927	28.989	10.602	10.602	0.000	0.000	0.000	0.000
94	A	101	TYR	0	-0.052	-0.054	27.803	-0.222	-0.222	0.000	0.000	0.000	0.000
95	A	102	ILE	0	-0.006	0.005	29.550	-0.106	-0.106	0.000	0.000	0.000	0.000
96	A	103	GLU	-1	-0.815	-0.906	32.563	8.418	8.418	0.000	0.000	0.000	0.000
97	A	104	ALA	0	0.040	0.041	33.940	-0.159	-0.159	0.000	0.000	0.000	0.000
98	A	105	VAL	0	-0.063	-0.032	30.316	-0.106	-0.106	0.000	0.000	0.000	0.000
99	A	106	LYS	1	0.798	0.881	33.757	-8.678	-8.678	0.000	0.000	0.000	0.000
100	A	107	SER	0	-0.026	-0.019	36.781	-0.146	-0.146	0.000	0.000	0.000	0.000
101	A	108	GLY	0	-0.090	-0.029	36.195	-0.133	-0.133	0.000	0.000	0.000	0.000
102	A	109	GLU	-1	-0.925	-0.951	36.904	8.032	8.032	0.000	0.000	0.000	0.000
103	A	110	PHE	0	-0.038	-0.036	32.190	0.281	0.281	0.000	0.000	0.000	0.000
104	A	111	VAL	0	0.007	0.014	29.001	0.020	0.020	0.000	0.000	0.000	0.000
105	A	112	ASP	-1	-0.788	-0.896	27.548	11.690	11.690	0.000	0.000	0.000	0.000
106	A	113	PRO	0	-0.037	-0.031	25.953	0.291	0.291	0.000	0.000	0.000	0.000
107	A	114	ASN	0	-0.103	-0.060	23.307	0.985	0.985	0.000	0.000	0.000	0.000
108	A	115	ALA	0	0.014	0.027	23.008	0.518	0.518	0.000	0.000	0.000	0.000
109	A	116	TYR	0	-0.049	-0.023	23.857	0.041	0.041	0.000	0.000	0.000	0.000
110	A	117	TYR	0	0.008	0.030	15.970	1.152	1.152	0.000	0.000	0.000	0.000
111	A	118	PHE	0	0.006	-0.020	20.108	-0.769	-0.769	0.000	0.000	0.000	0.000
112	A	119	ARG	1	0.899	0.961	15.135	-17.762	-17.762	0.000	0.000	0.000	0.000
113	A	120	THR	0	-0.007	-0.038	18.626	-0.552	-0.552	0.000	0.000	0.000	0.000
114	A	121	ILE	0	0.024	0.022	15.798	1.087	1.087	0.000	0.000	0.000	0.000
115	A	122	PRO	0	-0.040	-0.007	17.960	-0.776	-0.776	0.000	0.000	0.000	0.000
116	A	123	THR	0	-0.003	0.007	19.908	0.542	0.542	0.000	0.000	0.000	0.000
117	A	124	PHE	0	-0.012	-0.019	19.261	-0.524	-0.524	0.000	0.000	0.000	0.000
118	A	125	GLU	-1	-0.857	-0.897	24.223	9.673	9.673	0.000	0.000	0.000	0.000
119	A	126	THR	0	0.018	-0.023	25.273	-0.209	-0.209	0.000	0.000	0.000	0.000
120	A	127	TYR	0	-0.051	-0.055	28.262	-0.088	-0.088	0.000	0.000	0.000	0.000
121	A	128	SER	0	0.035	0.005	29.629	-0.240	-0.240	0.000	0.000	0.000	0.000
122	A	129	PRO	0	0.036	0.004	27.897	0.347	0.347	0.000	0.000	0.000	0.000
123	A	130	LYS	1	0.859	0.957	26.362	-10.424	-10.424	0.000	0.000	0.000	0.000
124	A	131	TYR	0	0.041	-0.030	24.197	0.548	0.548	0.000	0.000	0.000	0.000
125	A	132	LYS	1	0.897	0.955	24.232	-10.132	-10.132	0.000	0.000	0.000	0.000
126	A	133	TRP	0	0.052	0.033	17.569	0.252	0.252	0.000	0.000	0.000	0.000
127	A	134	MET	0	-0.007	0.011	19.486	0.417	0.417	0.000	0.000	0.000	0.000
128	A	135	MET	0	-0.055	-0.008	20.916	-0.090	-0.090	0.000	0.000	0.000	0.000
129	A	136	ASN	0	-0.075	-0.040	19.143	-0.186	-0.186	0.000	0.000	0.000	0.000
130	A	137	HIS	0	-0.013	0.000	13.546	1.059	1.059	0.000	0.000	0.000	0.000
131	A	138	ILE	0	0.027	0.022	13.213	-0.738	-0.738	0.000	0.000	0.000	0.000
132	A	139	PHE	0	0.024	0.007	13.814	1.043	1.043	0.000	0.000	0.000	0.000
133	A	140	VAL	0	0.015	0.010	12.332	-0.439	-0.439	0.000	0.000	0.000	0.000
134	A	141	CYS	0	-0.076	-0.023	14.958	-0.137	-0.137	0.000	0.000	0.000	0.000
135	A	142	CYS	0	-0.019	-0.004	14.911	0.378	0.378	0.000	0.000	0.000	0.000
136	A	143	ALA	0	0.038	0.016	17.823	-0.441	-0.441	0.000	0.000	0.000	0.000
137	A	144	SER	0	-0.032	-0.023	21.379	0.164	0.164	0.000	0.000	0.000	0.000
138	A	145	ARG	1	0.985	0.969	23.848	-11.019	-11.019	0.000	0.000	0.000	0.000
139	A	146	LEU	0	-0.022	0.002	27.523	-0.137	-0.137	0.000	0.000	0.000	0.000
140	A	147	PRO	0	0.016	-0.004	29.848	0.104	0.104	0.000	0.000	0.000	0.000
141	A	148	GLU	-1	-0.922	-0.957	32.295	8.790	8.790	0.000	0.000	0.000	0.000
142	A	149	ASN	0	-0.028	-0.022	29.812	-0.187	-0.187	0.000	0.000	0.000	0.000
143	A	150	VAL	0	-0.014	0.005	25.682	0.156	0.156	0.000	0.000	0.000	0.000
144	A	151	LEU	0	-0.027	0.001	22.605	-0.137	-0.137	0.000	0.000	0.000	0.000
145	A	152	LEU	0	-0.024	-0.016	21.767	0.435	0.435	0.000	0.000	0.000	0.000
146	A	153	LYS	1	0.889	0.929	17.320	-17.174	-17.174	0.000	0.000	0.000	0.000
147	A	154	PHE	0	0.025	-0.001	17.406	0.436	0.436	0.000	0.000	0.000	0.000
148	A	155	TYR	0	-0.013	-0.035	11.856	0.371	0.371	0.000	0.000	0.000	0.000
149	A	156	LYS	1	0.837	0.917	11.714	-21.663	-21.663	0.000	0.000	0.000	0.000
150	A	157	ILE	0	-0.009	-0.020	8.457	1.831	1.831	0.000	0.000	0.000	0.000
151	A	158	SER	0	0.001	-0.003	7.270	-2.773	-2.773	0.000	0.000	0.000	0.000

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