FMO DATABASE

FMODB ID: 6NG6Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1370938.0809
FMO2-HF: Nuclear repulsion	1314876.425882
FMO2-HF: Total energy	-56061.655017
FMO2-MP2: Total energy	-56226.645232

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.
-18.569	-17.898	12.677	-4.615	-8.732	0.002

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 : -0.001 / q_NPA : -0.002

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	-0.040	-0.020	2.169	-11.546	-12.207	7.153	-2.159	-4.333	0.019
4	A	2	PHE	0	-0.012	-0.007	2.027	-5.649	-4.585	5.524	-2.435	-4.153	-0.017
5	A	3	GLU	-1	-0.911	-0.943	4.402	3.633	3.901	0.000	-0.021	-0.246	0.000
6	A	4	ARG	1	0.836	0.911	6.881	-3.406	-3.406	0.000	0.000	0.000	0.000
7	A	5	PHE	0	0.013	0.031	7.085	-0.362	-0.362	0.000	0.000	0.000	0.000
8	A	6	THR	0	0.012	-0.008	9.088	-0.168	-0.168	0.000	0.000	0.000	0.000
9	A	7	ASP	-1	-0.864	-0.950	11.277	-0.651	-0.651	0.000	0.000	0.000	0.000
10	A	8	ARG	1	0.926	0.978	12.888	-0.042	-0.042	0.000	0.000	0.000	0.000
11	A	9	ALA	0	0.015	0.015	10.770	-0.096	-0.096	0.000	0.000	0.000	0.000
12	A	10	ARG	1	0.907	0.938	7.429	0.128	0.128	0.000	0.000	0.000	0.000
13	A	11	ARG	1	0.896	0.942	9.680	0.112	0.112	0.000	0.000	0.000	0.000
14	A	12	VAL	0	0.024	0.022	12.588	-0.091	-0.091	0.000	0.000	0.000	0.000
15	A	13	ILE	0	-0.044	-0.021	7.072	-0.050	-0.050	0.000	0.000	0.000	0.000
16	A	14	VAL	0	-0.030	-0.015	9.695	-0.242	-0.242	0.000	0.000	0.000	0.000
17	A	15	LEU	0	0.034	0.021	11.268	0.024	0.024	0.000	0.000	0.000	0.000
18	A	16	ALA	0	0.002	0.011	12.133	0.056	0.056	0.000	0.000	0.000	0.000
19	A	17	GLN	0	0.001	-0.017	9.359	0.138	0.138	0.000	0.000	0.000	0.000
20	A	18	GLU	-1	-0.930	-0.967	13.307	-0.975	-0.975	0.000	0.000	0.000	0.000
21	A	19	GLU	-1	-0.759	-0.887	16.544	-0.500	-0.500	0.000	0.000	0.000	0.000
22	A	20	ALA	0	-0.030	-0.008	15.726	0.065	0.065	0.000	0.000	0.000	0.000
23	A	21	ARG	1	0.777	0.875	12.985	1.591	1.591	0.000	0.000	0.000	0.000
24	A	22	MET	0	-0.050	-0.006	18.996	0.049	0.049	0.000	0.000	0.000	0.000
25	A	23	LEU	0	0.040	0.041	21.191	0.059	0.059	0.000	0.000	0.000	0.000
26	A	24	ASN	0	-0.021	-0.006	21.625	0.000	0.000	0.000	0.000	0.000	0.000
27	A	25	HIS	0	0.078	0.057	19.074	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	26	ASN	0	-0.006	-0.014	17.251	-0.067	-0.067	0.000	0.000	0.000	0.000
29	A	27	TYR	0	-0.033	-0.044	14.361	-0.092	-0.092	0.000	0.000	0.000	0.000
30	A	28	ILE	0	0.011	0.009	10.216	0.041	0.041	0.000	0.000	0.000	0.000
31	A	29	GLY	0	0.004	-0.027	12.877	0.002	0.002	0.000	0.000	0.000	0.000
32	A	30	THR	0	-0.019	-0.013	14.373	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	31	GLU	-1	-0.806	-0.924	15.516	-0.403	-0.403	0.000	0.000	0.000	0.000
34	A	32	HIS	0	0.089	0.048	15.306	-0.039	-0.039	0.000	0.000	0.000	0.000
35	A	33	ILE	0	-0.055	-0.022	10.699	-0.041	-0.041	0.000	0.000	0.000	0.000
36	A	34	LEU	0	-0.006	0.005	14.533	0.036	0.036	0.000	0.000	0.000	0.000
37	A	35	LEU	0	0.022	0.012	17.904	0.024	0.024	0.000	0.000	0.000	0.000
38	A	36	GLY	0	0.053	0.023	15.863	0.003	0.003	0.000	0.000	0.000	0.000
39	A	37	LEU	0	-0.065	-0.052	15.720	0.035	0.035	0.000	0.000	0.000	0.000
40	A	38	ILE	0	-0.047	-0.026	17.433	0.037	0.037	0.000	0.000	0.000	0.000
41	A	39	HIS	0	-0.006	0.017	19.283	0.050	0.050	0.000	0.000	0.000	0.000
42	A	40	GLU	-1	-0.854	-0.931	16.938	-0.275	-0.275	0.000	0.000	0.000	0.000
43	A	41	GLY	0	0.036	0.021	19.664	0.025	0.025	0.000	0.000	0.000	0.000
44	A	42	GLU	-1	-0.866	-0.929	21.121	-0.124	-0.124	0.000	0.000	0.000	0.000
45	A	43	GLY	0	-0.137	-0.079	19.501	0.036	0.036	0.000	0.000	0.000	0.000
46	A	44	VAL	0	-0.033	-0.017	19.875	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	45	ALA	0	0.025	-0.002	18.590	0.004	0.004	0.000	0.000	0.000	0.000
48	A	46	ALA	0	0.043	0.044	20.569	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	47	LYS	1	0.982	0.990	22.998	0.021	0.021	0.000	0.000	0.000	0.000
50	A	48	ALA	0	-0.026	-0.018	23.355	0.008	0.008	0.000	0.000	0.000	0.000
51	A	49	LEU	0	0.008	-0.007	22.446	0.006	0.006	0.000	0.000	0.000	0.000
52	A	50	GLU	-1	-0.892	-0.944	26.110	-0.099	-0.099	0.000	0.000	0.000	0.000
53	A	51	SER	0	-0.062	-0.034	28.430	0.007	0.007	0.000	0.000	0.000	0.000
54	A	52	MET	0	-0.085	-0.030	27.114	0.013	0.013	0.000	0.000	0.000	0.000
55	A	53	GLY	0	-0.018	0.005	30.573	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	54	ILE	0	-0.056	-0.022	27.145	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	55	SER	0	0.004	0.009	28.656	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	56	LEU	0	0.074	0.017	23.900	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	57	ASP	-1	-0.886	-0.936	26.377	-0.222	-0.222	0.000	0.000	0.000	0.000
60	A	58	ALA	0	-0.020	-0.038	28.899	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	59	VAL	0	0.016	0.004	23.147	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	60	ARG	1	0.792	0.877	21.679	0.414	0.414	0.000	0.000	0.000	0.000
63	A	61	GLN	0	-0.037	0.003	25.675	0.001	0.001	0.000	0.000	0.000	0.000
64	A	62	GLU	-1	-0.920	-0.964	27.269	-0.138	-0.138	0.000	0.000	0.000	0.000
65	A	63	VAL	0	-0.055	-0.026	21.540	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	64	GLU	-1	-0.908	-0.976	24.803	-0.381	-0.381	0.000	0.000	0.000	0.000
67	A	65	GLU	-1	-0.952	-0.966	26.453	-0.211	-0.211	0.000	0.000	0.000	0.000
68	A	66	ILE	0	-0.056	-0.015	25.067	0.006	0.006	0.000	0.000	0.000	0.000
69	A	67	ILE	0	-0.104	-0.062	21.748	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	68	GLY	0	0.027	0.032	25.152	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	69	GLN	0	-0.019	-0.018	25.597	-0.060	-0.060	0.000	0.000	0.000	0.000
72	A	70	GLY	0	-0.003	-0.002	23.870	0.024	0.024	0.000	0.000	0.000	0.000
73	A	71	SER	0	-0.042	-0.074	24.903	0.025	0.025	0.000	0.000	0.000	0.000
74	A	72	GLN	0	-0.089	-0.009	21.279	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	73	PRO	0	0.055	0.043	21.033	-0.073	-0.073	0.000	0.000	0.000	0.000
76	A	74	THR	0	-0.024	-0.025	16.702	-0.045	-0.045	0.000	0.000	0.000	0.000
77	A	75	THR	0	0.003	-0.005	17.678	-0.024	-0.024	0.000	0.000	0.000	0.000
78	A	76	GLY	0	0.010	0.020	14.721	-0.111	-0.111	0.000	0.000	0.000	0.000
79	A	77	HIS	0	0.042	0.031	6.741	-0.234	-0.234	0.000	0.000	0.000	0.000
80	A	78	ILE	0	-0.002	0.034	11.103	0.273	0.273	0.000	0.000	0.000	0.000
81	A	79	PRO	0	-0.074	-0.015	9.496	-0.343	-0.343	0.000	0.000	0.000	0.000
82	A	80	PHE	0	0.062	0.023	5.833	0.166	0.166	0.000	0.000	0.000	0.000
83	A	81	THR	0	0.056	0.018	10.533	0.132	0.132	0.000	0.000	0.000	0.000
84	A	82	PRO	0	-0.011	-0.023	11.203	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	83	ARG	1	0.937	0.915	11.476	0.012	0.012	0.000	0.000	0.000	0.000
86	A	84	ALA	0	0.033	0.033	10.915	0.098	0.098	0.000	0.000	0.000	0.000
87	A	85	LYS	1	0.917	0.949	7.047	1.001	1.001	0.000	0.000	0.000	0.000
88	A	86	LYN	0	0.063	0.069	7.820	0.291	0.291	0.000	0.000	0.000	0.000
89	A	87	VAL	0	0.030	0.016	10.450	0.207	0.207	0.000	0.000	0.000	0.000
90	A	88	LEU	0	-0.028	0.009	5.341	0.168	0.168	0.000	0.000	0.000	0.000
91	A	89	GLU	-1	-0.953	-0.987	6.972	1.601	1.601	0.000	0.000	0.000	0.000
92	A	90	LEU	0	-0.038	-0.023	8.397	0.106	0.106	0.000	0.000	0.000	0.000
93	A	91	SER	0	0.027	0.000	10.085	-0.075	-0.075	0.000	0.000	0.000	0.000
94	A	92	LEU	0	-0.040	-0.014	6.207	0.083	0.083	0.000	0.000	0.000	0.000
95	A	93	ARG	1	0.923	0.964	10.767	-0.947	-0.947	0.000	0.000	0.000	0.000
96	A	94	GLU	-1	-0.776	-0.884	13.633	0.397	0.397	0.000	0.000	0.000	0.000
97	A	95	GLY	0	0.063	0.027	14.345	-0.061	-0.061	0.000	0.000	0.000	0.000
98	A	96	LEU	0	-0.059	-0.039	13.260	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	97	GLN	0	-0.103	-0.043	16.411	-0.113	-0.113	0.000	0.000	0.000	0.000
100	A	98	MET	0	-0.023	0.014	18.862	-0.070	-0.070	0.000	0.000	0.000	0.000
101	A	99	GLY	0	-0.012	0.011	19.618	-0.037	-0.037	0.000	0.000	0.000	0.000
102	A	100	HIS	0	-0.022	-0.007	16.457	-0.024	-0.024	0.000	0.000	0.000	0.000
103	A	101	LYS	1	0.930	0.967	13.035	-1.522	-1.522	0.000	0.000	0.000	0.000
104	A	102	TYR	0	0.000	-0.009	11.862	0.291	0.291	0.000	0.000	0.000	0.000
105	A	103	ILE	0	0.031	0.012	9.918	-0.156	-0.156	0.000	0.000	0.000	0.000
106	A	104	GLY	0	0.032	0.010	12.196	-0.053	-0.053	0.000	0.000	0.000	0.000
107	A	105	THR	0	0.032	0.002	14.319	0.068	0.068	0.000	0.000	0.000	0.000
108	A	106	GLU	-1	-0.798	-0.900	15.580	0.248	0.248	0.000	0.000	0.000	0.000
109	A	107	PHE	0	0.013	-0.014	14.196	0.025	0.025	0.000	0.000	0.000	0.000
110	A	108	LEU	0	-0.002	0.015	10.010	0.046	0.046	0.000	0.000	0.000	0.000
111	A	109	LEU	0	-0.010	0.008	13.772	-0.036	-0.036	0.000	0.000	0.000	0.000
112	A	110	LEU	0	0.004	0.000	17.017	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	111	GLY	0	-0.018	-0.014	13.492	0.015	0.015	0.000	0.000	0.000	0.000
114	A	112	LEU	0	-0.027	-0.026	14.330	-0.022	-0.022	0.000	0.000	0.000	0.000
115	A	113	ILE	0	0.034	0.028	16.054	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	114	ARG	1	0.861	0.936	16.301	-0.381	-0.381	0.000	0.000	0.000	0.000
117	A	115	GLU	-1	-0.846	-0.913	14.701	0.004	0.004	0.000	0.000	0.000	0.000
118	A	116	GLY	0	-0.008	0.015	16.709	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	117	GLU	-1	-0.967	-0.993	19.360	0.040	0.040	0.000	0.000	0.000	0.000
120	A	118	GLY	0	0.006	0.005	18.693	-0.028	-0.028	0.000	0.000	0.000	0.000
121	A	119	VAL	0	0.039	0.020	19.733	0.033	0.033	0.000	0.000	0.000	0.000
122	A	120	ALA	0	0.003	0.006	17.998	0.020	0.020	0.000	0.000	0.000	0.000
123	A	121	ALA	0	0.017	0.019	19.503	0.025	0.025	0.000	0.000	0.000	0.000
124	A	122	GLN	0	-0.059	-0.038	21.082	0.015	0.015	0.000	0.000	0.000	0.000
125	A	123	VAL	0	0.039	0.021	23.558	0.016	0.016	0.000	0.000	0.000	0.000
126	A	124	LEU	0	-0.012	-0.010	20.302	0.016	0.016	0.000	0.000	0.000	0.000
127	A	125	VAL	0	-0.026	-0.023	23.927	0.018	0.018	0.000	0.000	0.000	0.000
128	A	126	LYS	1	0.890	0.944	26.305	0.037	0.037	0.000	0.000	0.000	0.000
129	A	127	LEU	0	0.022	0.023	26.717	0.004	0.004	0.000	0.000	0.000	0.000
130	A	128	GLY	0	-0.002	0.015	28.986	0.004	0.004	0.000	0.000	0.000	0.000
131	A	129	ALA	0	-0.040	-0.022	24.454	0.020	0.020	0.000	0.000	0.000	0.000
132	A	130	ASP	-1	-0.826	-0.923	24.513	0.100	0.100	0.000	0.000	0.000	0.000
133	A	131	LEU	0	0.013	-0.017	20.157	0.014	0.014	0.000	0.000	0.000	0.000
134	A	132	PRO	0	-0.052	-0.033	23.644	0.021	0.021	0.000	0.000	0.000	0.000
135	A	133	ARG	1	0.984	0.998	26.444	-0.072	-0.072	0.000	0.000	0.000	0.000
136	A	134	VAL	0	0.050	0.040	21.889	0.001	0.001	0.000	0.000	0.000	0.000
137	A	135	ARG	1	0.800	0.875	19.556	-0.355	-0.355	0.000	0.000	0.000	0.000
138	A	136	GLN	0	-0.004	0.003	23.779	0.013	0.013	0.000	0.000	0.000	0.000
139	A	137	GLN	0	0.014	0.013	25.906	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	138	VAL	0	0.045	0.012	20.763	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	139	ILE	0	-0.015	-0.021	24.015	0.013	0.013	0.000	0.000	0.000	0.000
142	A	140	GLN	0	-0.017	-0.007	25.849	0.002	0.002	0.000	0.000	0.000	0.000
143	A	141	LEU	0	-0.062	-0.023	24.759	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	142	LEU	0	-0.059	-0.019	20.696	0.001	0.001	0.000	0.000	0.000	0.000
145	A	143	SER	0	-0.108	-0.035	25.205	0.017	0.017	0.000	0.000	0.000	0.000
146	A	144	GLY	0	0.012	0.006	28.664	-0.012	-0.012	0.000	0.000	0.000	0.000

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