FMO DATABASE

FMODB ID: Z6NYN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1370741.403457
FMO2-HF: Nuclear repulsion	1314678.915187
FMO2-HF: Total energy	-56062.48827
FMO2-MP2: Total energy	-56227.381856

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.
-18.825	-16.694	11.261	-4.433	-8.961	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 : -0.001 / q_NPA : -0.004

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	-0.033	-0.016	2.170	-12.155	-12.832	8.220	-2.590	-4.953	0.020
4	A	2	PHE	0	-0.007	-0.010	2.279	-5.949	-3.399	3.041	-1.818	-3.774	-0.014
5	A	3	GLU	-1	-0.911	-0.943	4.362	1.774	2.032	0.000	-0.025	-0.234	0.000
6	A	4	ARG	1	0.823	0.900	6.827	-2.181	-2.181	0.000	0.000	0.000	0.000
7	A	5	PHE	0	0.015	0.029	7.030	-0.129	-0.129	0.000	0.000	0.000	0.000
8	A	6	THR	0	0.014	-0.009	9.044	-0.264	-0.264	0.000	0.000	0.000	0.000
9	A	7	ASP	-1	-0.838	-0.932	11.251	-0.997	-0.997	0.000	0.000	0.000	0.000
10	A	8	ARG	1	0.908	0.953	12.920	0.173	0.173	0.000	0.000	0.000	0.000
11	A	9	ALA	0	0.012	0.015	10.831	-0.056	-0.056	0.000	0.000	0.000	0.000
12	A	10	ARG	1	0.917	0.948	7.509	1.034	1.034	0.000	0.000	0.000	0.000
13	A	11	ARG	1	0.875	0.930	9.672	0.418	0.418	0.000	0.000	0.000	0.000
14	A	12	VAL	0	0.011	0.017	12.720	-0.029	-0.029	0.000	0.000	0.000	0.000
15	A	13	ILE	0	-0.049	-0.024	7.156	0.007	0.007	0.000	0.000	0.000	0.000
16	A	14	VAL	0	-0.017	-0.007	9.679	-0.136	-0.136	0.000	0.000	0.000	0.000
17	A	15	LEU	0	0.026	0.015	11.362	0.080	0.080	0.000	0.000	0.000	0.000
18	A	16	ALA	0	0.002	0.009	12.280	0.078	0.078	0.000	0.000	0.000	0.000
19	A	17	GLN	0	-0.008	-0.002	9.814	0.166	0.166	0.000	0.000	0.000	0.000
20	A	18	GLU	-1	-0.924	-0.966	13.380	-0.890	-0.890	0.000	0.000	0.000	0.000
21	A	19	GLU	-1	-0.749	-0.867	16.609	-0.431	-0.431	0.000	0.000	0.000	0.000
22	A	20	ALA	0	-0.023	-0.006	15.834	0.064	0.064	0.000	0.000	0.000	0.000
23	A	21	ARG	1	0.790	0.874	13.433	1.232	1.232	0.000	0.000	0.000	0.000
24	A	22	MET	0	-0.058	-0.006	19.077	0.040	0.040	0.000	0.000	0.000	0.000
25	A	23	LEU	0	0.034	0.039	21.257	0.050	0.050	0.000	0.000	0.000	0.000
26	A	24	ASN	0	-0.034	-0.016	21.764	0.017	0.017	0.000	0.000	0.000	0.000
27	A	25	HIS	0	0.077	0.054	18.999	0.000	0.000	0.000	0.000	0.000	0.000
28	A	26	ASN	0	-0.004	-0.015	17.366	-0.057	-0.057	0.000	0.000	0.000	0.000
29	A	27	TYR	0	-0.062	-0.053	14.239	-0.049	-0.049	0.000	0.000	0.000	0.000
30	A	28	ILE	0	0.006	0.008	10.117	0.011	0.011	0.000	0.000	0.000	0.000
31	A	29	GLY	0	0.001	-0.026	12.868	0.007	0.007	0.000	0.000	0.000	0.000
32	A	30	THR	0	-0.028	-0.021	14.605	-0.031	-0.031	0.000	0.000	0.000	0.000
33	A	31	GLU	-1	-0.798	-0.919	15.548	-0.332	-0.332	0.000	0.000	0.000	0.000
34	A	32	HIS	0	0.093	0.056	15.384	-0.039	-0.039	0.000	0.000	0.000	0.000
35	A	33	ILE	0	-0.051	-0.024	10.732	-0.053	-0.053	0.000	0.000	0.000	0.000
36	A	34	LEU	0	0.002	0.011	14.530	0.011	0.011	0.000	0.000	0.000	0.000
37	A	35	LEU	0	0.020	0.012	17.894	0.011	0.011	0.000	0.000	0.000	0.000
38	A	36	GLY	0	0.051	0.021	15.889	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	37	LEU	0	-0.067	-0.051	15.623	0.009	0.009	0.000	0.000	0.000	0.000
40	A	38	ILE	0	-0.044	-0.025	17.420	0.023	0.023	0.000	0.000	0.000	0.000
41	A	39	HIS	0	-0.006	0.014	19.486	0.045	0.045	0.000	0.000	0.000	0.000
42	A	40	GLU	-1	-0.840	-0.906	17.027	-0.407	-0.407	0.000	0.000	0.000	0.000
43	A	41	GLY	0	0.026	0.016	19.676	0.022	0.022	0.000	0.000	0.000	0.000
44	A	42	GLU	-1	-0.788	-0.897	21.086	-0.185	-0.185	0.000	0.000	0.000	0.000
45	A	43	GLY	0	-0.096	-0.046	19.475	0.019	0.019	0.000	0.000	0.000	0.000
46	A	44	VAL	0	0.002	0.004	19.843	0.009	0.009	0.000	0.000	0.000	0.000
47	A	45	ALA	0	0.013	-0.002	18.528	0.016	0.016	0.000	0.000	0.000	0.000
48	A	46	ALA	0	0.031	0.033	20.534	0.010	0.010	0.000	0.000	0.000	0.000
49	A	47	LYS	1	0.870	0.921	22.971	0.185	0.185	0.000	0.000	0.000	0.000
50	A	48	ALA	0	-0.021	0.002	23.269	0.014	0.014	0.000	0.000	0.000	0.000
51	A	49	LEU	0	-0.001	-0.012	22.436	0.012	0.012	0.000	0.000	0.000	0.000
52	A	50	GLU	-1	-0.903	-0.946	26.079	-0.142	-0.142	0.000	0.000	0.000	0.000
53	A	51	SER	0	-0.070	-0.054	28.399	0.010	0.010	0.000	0.000	0.000	0.000
54	A	52	MET	0	-0.080	-0.032	27.424	0.014	0.014	0.000	0.000	0.000	0.000
55	A	53	GLY	0	-0.020	0.004	30.563	0.003	0.003	0.000	0.000	0.000	0.000
56	A	54	ILE	0	-0.068	-0.026	27.229	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	55	SER	0	-0.008	0.003	28.633	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	56	LEU	0	0.081	0.020	23.880	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	57	ASP	-1	-0.865	-0.935	26.368	-0.216	-0.216	0.000	0.000	0.000	0.000
60	A	58	ALA	0	-0.017	-0.015	28.894	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	59	VAL	0	0.025	0.007	23.153	0.001	0.001	0.000	0.000	0.000	0.000
62	A	60	ARG	1	0.758	0.836	21.902	0.390	0.390	0.000	0.000	0.000	0.000
63	A	61	GLN	0	-0.040	-0.013	25.673	0.003	0.003	0.000	0.000	0.000	0.000
64	A	62	GLU	-1	-0.928	-0.963	27.306	-0.122	-0.122	0.000	0.000	0.000	0.000
65	A	63	VAL	0	-0.051	-0.030	21.521	0.001	0.001	0.000	0.000	0.000	0.000
66	A	64	GLU	-1	-0.887	-0.955	24.843	-0.329	-0.329	0.000	0.000	0.000	0.000
67	A	65	GLU	-1	-0.951	-0.966	26.479	-0.166	-0.166	0.000	0.000	0.000	0.000
68	A	66	ILE	0	-0.072	-0.027	25.199	0.010	0.010	0.000	0.000	0.000	0.000
69	A	67	ILE	0	-0.099	-0.055	21.702	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	68	GLY	0	0.023	0.030	25.160	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	69	GLN	0	-0.020	-0.023	25.609	-0.050	-0.050	0.000	0.000	0.000	0.000
72	A	70	GLY	0	0.002	0.007	23.919	0.023	0.023	0.000	0.000	0.000	0.000
73	A	71	SER	0	-0.038	-0.041	24.973	0.018	0.018	0.000	0.000	0.000	0.000
74	A	72	GLN	0	-0.101	-0.047	21.371	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	73	PRO	0	0.073	0.048	21.136	-0.055	-0.055	0.000	0.000	0.000	0.000
76	A	74	THR	0	-0.031	-0.023	16.963	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	75	THR	0	0.032	0.008	18.248	-0.023	-0.023	0.000	0.000	0.000	0.000
78	A	76	GLY	0	-0.015	0.008	15.182	-0.088	-0.088	0.000	0.000	0.000	0.000
79	A	77	HIS	0	0.036	0.018	7.390	-0.123	-0.123	0.000	0.000	0.000	0.000
80	A	78	ILE	0	0.000	0.031	11.182	0.200	0.200	0.000	0.000	0.000	0.000
81	A	79	PRO	0	-0.060	-0.015	9.558	-0.273	-0.273	0.000	0.000	0.000	0.000
82	A	80	PHE	0	0.067	0.028	5.542	0.102	0.102	0.000	0.000	0.000	0.000
83	A	81	THR	0	0.079	0.029	10.189	0.112	0.112	0.000	0.000	0.000	0.000
84	A	82	PRO	0	-0.013	-0.019	11.177	-0.023	-0.023	0.000	0.000	0.000	0.000
85	A	83	ARG	1	0.860	0.901	11.462	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	84	ALA	0	0.046	0.040	10.994	0.072	0.072	0.000	0.000	0.000	0.000
87	A	85	LYS	1	0.900	0.941	6.996	0.591	0.591	0.000	0.000	0.000	0.000
88	A	86	LYN	0	0.071	0.055	7.851	0.259	0.259	0.000	0.000	0.000	0.000
89	A	87	VAL	0	0.031	0.019	10.475	0.167	0.167	0.000	0.000	0.000	0.000
90	A	88	LEU	0	-0.047	0.003	5.325	0.111	0.111	0.000	0.000	0.000	0.000
91	A	89	GLU	-1	-0.941	-0.980	7.054	1.415	1.415	0.000	0.000	0.000	0.000
92	A	90	LEU	0	-0.024	-0.017	8.469	0.063	0.063	0.000	0.000	0.000	0.000
93	A	91	SER	0	0.017	-0.008	10.196	-0.085	-0.085	0.000	0.000	0.000	0.000
94	A	92	LEU	0	-0.047	-0.016	6.326	0.033	0.033	0.000	0.000	0.000	0.000
95	A	93	ARG	1	0.936	0.970	10.881	-0.829	-0.829	0.000	0.000	0.000	0.000
96	A	94	GLU	-1	-0.785	-0.861	13.731	0.288	0.288	0.000	0.000	0.000	0.000
97	A	95	GLY	0	0.058	0.023	14.461	-0.056	-0.056	0.000	0.000	0.000	0.000
98	A	96	LEU	0	-0.045	-0.031	12.973	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	97	GLN	0	-0.090	-0.049	16.486	-0.092	-0.092	0.000	0.000	0.000	0.000
100	A	98	MET	0	0.000	0.023	18.976	-0.056	-0.056	0.000	0.000	0.000	0.000
101	A	99	GLY	0	-0.002	0.019	19.662	-0.038	-0.038	0.000	0.000	0.000	0.000
102	A	100	HIS	0	-0.053	-0.026	16.415	-0.042	-0.042	0.000	0.000	0.000	0.000
103	A	101	LYS	1	0.925	0.956	12.676	-0.992	-0.992	0.000	0.000	0.000	0.000
104	A	102	TYR	0	-0.001	0.002	11.691	0.282	0.282	0.000	0.000	0.000	0.000
105	A	103	ILE	0	0.024	0.009	9.710	-0.089	-0.089	0.000	0.000	0.000	0.000
106	A	104	GLY	0	0.037	0.016	12.149	-0.111	-0.111	0.000	0.000	0.000	0.000
107	A	105	THR	0	0.045	0.009	14.274	0.066	0.066	0.000	0.000	0.000	0.000
108	A	106	GLU	-1	-0.793	-0.900	15.544	0.025	0.025	0.000	0.000	0.000	0.000
109	A	107	PHE	0	0.012	-0.015	14.049	0.040	0.040	0.000	0.000	0.000	0.000
110	A	108	LEU	0	-0.002	0.017	10.044	0.058	0.058	0.000	0.000	0.000	0.000
111	A	109	LEU	0	-0.004	0.009	13.852	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	110	LEU	0	0.008	0.004	17.136	0.011	0.011	0.000	0.000	0.000	0.000
113	A	111	GLY	0	-0.013	-0.014	13.582	0.028	0.028	0.000	0.000	0.000	0.000
114	A	112	LEU	0	-0.024	-0.024	14.561	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	113	ILE	0	0.030	0.025	16.128	0.002	0.002	0.000	0.000	0.000	0.000
116	A	114	ARG	1	0.851	0.927	16.370	-0.288	-0.288	0.000	0.000	0.000	0.000
117	A	115	GLU	-1	-0.826	-0.909	14.744	0.027	0.027	0.000	0.000	0.000	0.000
118	A	116	GLY	0	-0.005	0.015	16.761	0.000	0.000	0.000	0.000	0.000	0.000
119	A	117	GLU	-1	-0.918	-0.971	19.393	0.087	0.087	0.000	0.000	0.000	0.000
120	A	118	GLY	0	0.017	0.012	18.719	-0.021	-0.021	0.000	0.000	0.000	0.000
121	A	119	VAL	0	0.035	0.014	19.758	0.021	0.021	0.000	0.000	0.000	0.000
122	A	120	ALA	0	0.000	0.006	18.055	0.013	0.013	0.000	0.000	0.000	0.000
123	A	121	ALA	0	0.027	0.025	19.558	0.016	0.016	0.000	0.000	0.000	0.000
124	A	122	GLN	0	-0.050	-0.031	21.139	0.011	0.011	0.000	0.000	0.000	0.000
125	A	123	VAL	0	0.039	0.021	23.593	0.012	0.012	0.000	0.000	0.000	0.000
126	A	124	LEU	0	-0.008	-0.007	20.407	0.010	0.010	0.000	0.000	0.000	0.000
127	A	125	VAL	0	-0.024	-0.023	24.016	0.014	0.014	0.000	0.000	0.000	0.000
128	A	126	LYS	1	0.894	0.947	26.375	0.036	0.036	0.000	0.000	0.000	0.000
129	A	127	LEU	0	0.012	0.018	26.717	0.003	0.003	0.000	0.000	0.000	0.000
130	A	128	GLY	0	0.006	0.017	29.057	0.001	0.001	0.000	0.000	0.000	0.000
131	A	129	ALA	0	-0.034	-0.020	24.590	0.014	0.014	0.000	0.000	0.000	0.000
132	A	130	ASP	-1	-0.814	-0.903	24.597	0.059	0.059	0.000	0.000	0.000	0.000
133	A	131	LEU	0	0.022	-0.010	20.144	0.007	0.007	0.000	0.000	0.000	0.000
134	A	132	PRO	0	-0.044	-0.029	23.733	0.012	0.012	0.000	0.000	0.000	0.000
135	A	133	ARG	1	0.952	0.971	26.540	-0.038	-0.038	0.000	0.000	0.000	0.000
136	A	134	VAL	0	0.041	0.031	21.962	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	135	ARG	1	0.761	0.843	19.514	-0.283	-0.283	0.000	0.000	0.000	0.000
138	A	136	GLN	0	-0.012	0.000	23.888	0.006	0.006	0.000	0.000	0.000	0.000
139	A	137	GLN	0	0.004	0.009	25.948	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	138	VAL	0	0.038	0.008	20.676	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	139	ILE	0	-0.018	-0.019	24.031	0.005	0.005	0.000	0.000	0.000	0.000
142	A	140	GLN	0	-0.018	-0.008	25.952	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	141	LEU	0	-0.031	-0.012	25.062	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	142	LEU	0	-0.056	-0.015	20.561	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	143	SER	0	-0.124	-0.045	25.152	0.015	0.015	0.000	0.000	0.000	0.000
146	A	144	GLY	0	0.017	0.011	28.608	-0.009	-0.009	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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