FMO DATABASE

FMODB ID: R9Y58

Calculation Name: 3FH2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FH2

Chain ID: A

ChEMBL ID:

UniProt ID: Q8NMA0

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptAll
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	146
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1373828.975672
FMO2-HF: Nuclear repulsion	1317766.070206
FMO2-HF: Total energy	-56062.905466
FMO2-MP2: Total energy	-56227.672755

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:-1:GLN)

Summations of interaction energy for fragment #1(A:-1:GLN)

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.
-15.613	-9.621	4.854	-3.945	-6.901	0.006

Interaction energy analysis for fragmet #1(A:-1:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : 0.001

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	1	MET	0	-0.041	-0.019	2.492	-10.627	-7.563	3.045	-2.213	-3.895	0.018
4	A	2	PHE	0	0.001	-0.011	2.644	-4.802	-2.093	1.810	-1.719	-2.801	-0.012
5	A	3	GLU	-1	-0.921	-0.952	5.048	1.495	1.714	-0.001	-0.013	-0.205	0.000
6	A	4	ARG	1	0.785	0.875	7.477	-1.608	-1.608	0.000	0.000	0.000	0.000
7	A	5	PHE	0	0.007	0.011	7.469	-0.062	-0.062	0.000	0.000	0.000	0.000
8	A	6	THR	0	-0.008	-0.032	9.426	-0.319	-0.319	0.000	0.000	0.000	0.000
9	A	7	ASP	-1	-0.823	-0.924	11.825	-1.160	-1.160	0.000	0.000	0.000	0.000
10	A	8	ARG	1	0.836	0.913	12.989	0.236	0.236	0.000	0.000	0.000	0.000
11	A	9	ALA	0	0.033	0.025	10.969	-0.042	-0.042	0.000	0.000	0.000	0.000
12	A	10	ARG	1	0.883	0.929	7.677	1.335	1.335	0.000	0.000	0.000	0.000
13	A	11	ARG	1	0.877	0.926	9.766	0.563	0.563	0.000	0.000	0.000	0.000
14	A	12	VAL	0	0.012	0.029	12.784	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	13	ILE	0	-0.042	-0.021	7.054	0.047	0.047	0.000	0.000	0.000	0.000
16	A	14	VAL	0	-0.021	-0.007	9.861	-0.130	-0.130	0.000	0.000	0.000	0.000
17	A	15	LEU	0	0.039	0.026	11.540	0.090	0.090	0.000	0.000	0.000	0.000
18	A	16	ALA	0	-0.009	0.009	12.132	0.083	0.083	0.000	0.000	0.000	0.000
19	A	17	GLN	0	-0.022	-0.009	9.972	0.099	0.099	0.000	0.000	0.000	0.000
20	A	18	GLU	-1	-0.929	-0.968	13.488	-0.878	-0.878	0.000	0.000	0.000	0.000
21	A	19	GLU	-1	-0.744	-0.865	16.656	-0.402	-0.402	0.000	0.000	0.000	0.000
22	A	20	ALA	0	-0.019	-0.007	15.854	0.057	0.057	0.000	0.000	0.000	0.000
23	A	21	ARG	1	0.779	0.867	13.516	1.081	1.081	0.000	0.000	0.000	0.000
24	A	22	MET	0	-0.067	-0.020	19.247	0.037	0.037	0.000	0.000	0.000	0.000
25	A	23	LEU	0	0.030	0.036	21.409	0.045	0.045	0.000	0.000	0.000	0.000
26	A	24	ASN	0	-0.024	-0.012	22.068	0.017	0.017	0.000	0.000	0.000	0.000
27	A	25	HIS	0	0.075	0.048	19.148	0.000	0.000	0.000	0.000	0.000	0.000
28	A	26	ASN	0	-0.013	-0.015	17.705	-0.060	-0.060	0.000	0.000	0.000	0.000
29	A	27	TYR	0	-0.082	-0.063	14.462	-0.029	-0.029	0.000	0.000	0.000	0.000
30	A	28	ILE	0	0.029	0.022	10.268	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	29	GLY	0	0.000	-0.023	12.959	0.037	0.037	0.000	0.000	0.000	0.000
32	A	30	THR	0	-0.054	-0.039	14.758	-0.032	-0.032	0.000	0.000	0.000	0.000
33	A	31	GLU	-1	-0.770	-0.886	15.878	-0.272	-0.272	0.000	0.000	0.000	0.000
34	A	32	HIS	0	0.091	0.047	15.271	-0.028	-0.028	0.000	0.000	0.000	0.000
35	A	33	ILE	0	-0.025	-0.021	10.818	-0.057	-0.057	0.000	0.000	0.000	0.000
36	A	34	LEU	0	-0.011	-0.001	14.426	0.001	0.001	0.000	0.000	0.000	0.000
37	A	35	LEU	0	0.021	0.018	17.860	0.004	0.004	0.000	0.000	0.000	0.000
38	A	36	GLY	0	0.045	0.009	15.927	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	37	LEU	0	-0.084	-0.055	15.909	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	38	ILE	0	-0.038	-0.020	17.306	0.019	0.019	0.000	0.000	0.000	0.000
41	A	39	HIS	0	0.026	0.027	19.681	0.042	0.042	0.000	0.000	0.000	0.000
42	A	40	GLU	-1	-0.806	-0.883	17.326	-0.454	-0.454	0.000	0.000	0.000	0.000
43	A	41	GLY	0	0.031	0.033	19.877	0.013	0.013	0.000	0.000	0.000	0.000
44	A	42	GLU	-1	-0.838	-0.922	21.888	-0.211	-0.211	0.000	0.000	0.000	0.000
45	A	43	GLY	0	-0.062	-0.035	19.750	0.021	0.021	0.000	0.000	0.000	0.000
46	A	44	VAL	0	0.008	-0.001	20.533	0.015	0.015	0.000	0.000	0.000	0.000
47	A	45	ALA	0	0.008	-0.002	18.885	0.022	0.022	0.000	0.000	0.000	0.000
48	A	46	ALA	0	0.021	0.029	20.965	0.015	0.015	0.000	0.000	0.000	0.000
49	A	47	LYS	1	0.913	0.935	23.392	0.220	0.220	0.000	0.000	0.000	0.000
50	A	48	ALA	0	-0.039	-0.005	23.763	0.018	0.018	0.000	0.000	0.000	0.000
51	A	49	LEU	0	-0.005	-0.009	22.601	0.014	0.014	0.000	0.000	0.000	0.000
52	A	50	GLU	-1	-0.894	-0.951	26.442	-0.154	-0.154	0.000	0.000	0.000	0.000
53	A	51	SER	0	-0.070	-0.044	28.844	0.010	0.010	0.000	0.000	0.000	0.000
54	A	52	MET	0	-0.092	-0.040	28.065	0.013	0.013	0.000	0.000	0.000	0.000
55	A	53	GLY	0	-0.008	0.007	30.950	0.004	0.004	0.000	0.000	0.000	0.000
56	A	54	ILE	0	-0.079	-0.033	27.433	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	55	SER	0	-0.024	-0.031	28.390	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	56	LEU	0	0.061	0.012	23.989	0.000	0.000	0.000	0.000	0.000	0.000
59	A	57	ASP	-1	-0.808	-0.892	26.224	-0.206	-0.206	0.000	0.000	0.000	0.000
60	A	58	ALA	0	-0.015	0.009	28.813	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	59	VAL	0	-0.002	-0.006	23.096	0.003	0.003	0.000	0.000	0.000	0.000
62	A	60	ARG	1	0.740	0.822	21.992	0.369	0.369	0.000	0.000	0.000	0.000
63	A	61	GLN	0	-0.030	-0.024	25.517	0.004	0.004	0.000	0.000	0.000	0.000
64	A	62	GLU	-1	-0.923	-0.959	27.383	-0.107	-0.107	0.000	0.000	0.000	0.000
65	A	63	VAL	0	-0.066	-0.037	21.397	0.005	0.005	0.000	0.000	0.000	0.000
66	A	64	GLU	-1	-0.864	-0.941	24.826	-0.298	-0.298	0.000	0.000	0.000	0.000
67	A	65	GLU	-1	-0.942	-0.961	26.158	-0.149	-0.149	0.000	0.000	0.000	0.000
68	A	66	ILE	0	-0.079	-0.034	25.043	0.009	0.009	0.000	0.000	0.000	0.000
69	A	67	ILE	0	-0.076	-0.044	21.538	0.000	0.000	0.000	0.000	0.000	0.000
70	A	68	GLY	0	0.016	0.018	24.975	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	69	GLN	0	-0.024	-0.019	25.840	-0.040	-0.040	0.000	0.000	0.000	0.000
72	A	70	GLY	0	0.004	0.016	23.613	0.023	0.023	0.000	0.000	0.000	0.000
73	A	71	SER	0	-0.031	-0.028	24.673	0.008	0.008	0.000	0.000	0.000	0.000
74	A	72	GLN	0	-0.114	-0.061	21.636	0.009	0.009	0.000	0.000	0.000	0.000
75	A	73	PRO	0	0.088	0.051	21.382	-0.046	-0.046	0.000	0.000	0.000	0.000
76	A	74	THR	0	-0.027	-0.017	17.143	0.000	0.000	0.000	0.000	0.000	0.000
77	A	75	THR	0	0.026	0.014	18.422	-0.040	-0.040	0.000	0.000	0.000	0.000
78	A	76	GLY	0	0.013	0.024	15.335	-0.072	-0.072	0.000	0.000	0.000	0.000
79	A	77	HIS	0	0.029	0.011	7.640	-0.041	-0.041	0.000	0.000	0.000	0.000
80	A	78	ILE	0	0.010	0.026	11.080	0.187	0.187	0.000	0.000	0.000	0.000
81	A	79	PRO	0	-0.052	-0.011	9.419	-0.248	-0.248	0.000	0.000	0.000	0.000
82	A	80	PHE	0	0.057	0.021	5.591	0.120	0.120	0.000	0.000	0.000	0.000
83	A	81	THR	0	0.061	0.026	10.227	0.110	0.110	0.000	0.000	0.000	0.000
84	A	82	PRO	0	-0.021	-0.032	11.119	0.001	0.001	0.000	0.000	0.000	0.000
85	A	83	ARG	1	0.833	0.898	11.661	-0.035	-0.035	0.000	0.000	0.000	0.000
86	A	84	ALA	0	0.044	0.030	11.246	0.067	0.067	0.000	0.000	0.000	0.000
87	A	85	LYS	1	0.881	0.951	6.784	0.298	0.298	0.000	0.000	0.000	0.000
88	A	86	LYN	0	0.093	0.062	8.321	0.245	0.245	0.000	0.000	0.000	0.000
89	A	87	VAL	0	0.033	0.021	10.912	0.103	0.103	0.000	0.000	0.000	0.000
90	A	88	LEU	0	-0.028	0.014	5.847	0.083	0.083	0.000	0.000	0.000	0.000
91	A	89	GLU	-1	-0.940	-0.983	7.301	1.209	1.209	0.000	0.000	0.000	0.000
92	A	90	LEU	0	-0.024	-0.006	8.933	0.029	0.029	0.000	0.000	0.000	0.000
93	A	91	SER	0	0.011	-0.014	10.616	-0.069	-0.069	0.000	0.000	0.000	0.000
94	A	92	LEU	0	-0.033	-0.013	6.609	0.003	0.003	0.000	0.000	0.000	0.000
95	A	93	ARG	1	0.961	0.983	11.174	-0.693	-0.693	0.000	0.000	0.000	0.000
96	A	94	GLU	-1	-0.791	-0.873	14.137	0.248	0.248	0.000	0.000	0.000	0.000
97	A	95	GLY	0	0.057	0.024	14.928	-0.051	-0.051	0.000	0.000	0.000	0.000
98	A	96	LEU	0	-0.050	-0.025	13.349	-0.024	-0.024	0.000	0.000	0.000	0.000
99	A	97	GLN	0	-0.082	-0.045	16.877	-0.077	-0.077	0.000	0.000	0.000	0.000
100	A	98	MET	0	-0.005	0.023	19.337	-0.055	-0.055	0.000	0.000	0.000	0.000
101	A	99	GLY	0	0.012	0.020	20.185	-0.035	-0.035	0.000	0.000	0.000	0.000
102	A	100	HIS	0	-0.033	-0.017	16.843	-0.023	-0.023	0.000	0.000	0.000	0.000
103	A	101	LYS	1	0.910	0.953	12.926	-0.740	-0.740	0.000	0.000	0.000	0.000
104	A	102	TYR	0	-0.013	0.005	12.099	0.265	0.265	0.000	0.000	0.000	0.000
105	A	103	ILE	0	0.026	0.020	10.229	-0.041	-0.041	0.000	0.000	0.000	0.000
106	A	104	GLY	0	0.065	0.051	13.048	-0.134	-0.134	0.000	0.000	0.000	0.000
107	A	105	THR	0	0.023	-0.007	14.645	0.061	0.061	0.000	0.000	0.000	0.000
108	A	106	GLU	-1	-0.779	-0.897	15.847	-0.038	-0.038	0.000	0.000	0.000	0.000
109	A	107	PHE	0	0.023	-0.002	14.579	0.043	0.043	0.000	0.000	0.000	0.000
110	A	108	LEU	0	-0.012	0.006	10.571	0.069	0.069	0.000	0.000	0.000	0.000
111	A	109	LEU	0	0.015	0.020	14.211	0.004	0.004	0.000	0.000	0.000	0.000
112	A	110	LEU	0	-0.016	-0.003	17.589	0.021	0.021	0.000	0.000	0.000	0.000
113	A	111	GLY	0	-0.011	-0.013	14.068	0.029	0.029	0.000	0.000	0.000	0.000
114	A	112	LEU	0	-0.023	-0.023	14.823	0.013	0.013	0.000	0.000	0.000	0.000
115	A	113	ILE	0	0.020	0.021	16.477	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	114	ARG	1	0.852	0.919	16.942	-0.273	-0.273	0.000	0.000	0.000	0.000
117	A	115	GLU	-1	-0.806	-0.886	15.129	0.064	0.064	0.000	0.000	0.000	0.000
118	A	116	GLY	0	0.001	0.012	17.125	0.003	0.003	0.000	0.000	0.000	0.000
119	A	117	GLU	-1	-0.911	-0.977	19.479	0.122	0.122	0.000	0.000	0.000	0.000
120	A	118	GLY	0	0.007	0.005	18.939	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	119	VAL	0	0.017	0.004	19.995	0.013	0.013	0.000	0.000	0.000	0.000
122	A	120	ALA	0	0.012	0.008	18.272	0.006	0.006	0.000	0.000	0.000	0.000
123	A	121	ALA	0	0.022	0.026	19.795	0.011	0.011	0.000	0.000	0.000	0.000
124	A	122	GLN	0	-0.022	-0.017	21.372	0.002	0.002	0.000	0.000	0.000	0.000
125	A	123	VAL	0	0.047	0.030	23.947	0.009	0.009	0.000	0.000	0.000	0.000
126	A	124	LEU	0	0.001	-0.004	20.872	0.006	0.006	0.000	0.000	0.000	0.000
127	A	125	VAL	0	-0.029	-0.024	24.591	0.010	0.010	0.000	0.000	0.000	0.000
128	A	126	LYS	1	0.856	0.929	26.889	0.026	0.026	0.000	0.000	0.000	0.000
129	A	127	LEU	0	0.017	0.019	26.937	0.001	0.001	0.000	0.000	0.000	0.000
130	A	128	GLY	0	0.020	0.022	29.571	0.000	0.000	0.000	0.000	0.000	0.000
131	A	129	ALA	0	-0.006	-0.007	24.881	0.012	0.012	0.000	0.000	0.000	0.000
132	A	130	ASP	-1	-0.815	-0.899	24.867	0.048	0.048	0.000	0.000	0.000	0.000
133	A	131	LEU	0	0.021	0.000	20.512	0.002	0.002	0.000	0.000	0.000	0.000
134	A	132	PRO	0	-0.046	-0.024	24.054	0.009	0.009	0.000	0.000	0.000	0.000
135	A	133	ARG	1	0.931	0.949	26.973	-0.029	-0.029	0.000	0.000	0.000	0.000
136	A	134	VAL	0	0.058	0.037	22.366	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	135	ARG	1	0.770	0.847	19.873	-0.248	-0.248	0.000	0.000	0.000	0.000
138	A	136	GLN	0	-0.020	-0.004	24.374	0.001	0.001	0.000	0.000	0.000	0.000
139	A	137	GLN	0	-0.008	0.003	26.474	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	138	VAL	0	0.018	-0.003	20.907	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	139	ILE	0	-0.007	-0.019	24.307	0.001	0.001	0.000	0.000	0.000	0.000
142	A	140	GLN	0	-0.008	-0.001	26.121	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	141	LEU	0	-0.021	-0.003	25.391	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	142	LEU	0	-0.045	-0.013	20.736	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	143	SER	0	-0.092	-0.032	25.381	0.015	0.015	0.000	0.000	0.000	0.000
146	A	144	GLY	0	-0.025	-0.013	28.958	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-1:GLN)