FMO DATABASE

FMODB ID: 7MJRK

Calculation Name: 2FBN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FBN

Chain ID: A

ChEMBL ID:

UniProt ID: Q8I4V8

Base Structure: X-ray

Registration Date: 2023-09-26

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	153
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1502266.00653
FMO2-HF: Nuclear repulsion	1439883.321067
FMO2-HF: Total energy	-62382.685463
FMO2-MP2: Total energy	-62566.08364

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:22:ALA)

Summations of interaction energy for fragment #1(A:22:ALA)

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.
0.517	2.207	0.082	-0.525	-1.246	0.002

Interaction energy analysis for fragmet #1(A:22:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.032

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	24	LYS	1	0.923	0.957	3.067	1.899	3.498	0.083	-0.522	-1.160	0.002
4	A	25	SER	0	-0.014	-0.004	5.172	0.567	0.658	-0.001	-0.003	-0.086	0.000
5	A	26	ILE	0	0.076	0.024	8.605	-0.138	-0.138	0.000	0.000	0.000	0.000
6	A	27	TYR	0	-0.030	-0.013	9.631	0.126	0.126	0.000	0.000	0.000	0.000
7	A	28	ASP	-1	-0.868	-0.934	5.578	-2.688	-2.688	0.000	0.000	0.000	0.000
8	A	29	TYR	0	-0.061	-0.028	7.444	0.114	0.114	0.000	0.000	0.000	0.000
9	A	30	THR	0	0.046	0.023	9.964	-0.029	-0.029	0.000	0.000	0.000	0.000
10	A	31	ASP	-1	-0.823	-0.925	12.698	-0.069	-0.069	0.000	0.000	0.000	0.000
11	A	32	GLU	-1	-0.877	-0.957	15.173	0.083	0.083	0.000	0.000	0.000	0.000
12	A	33	GLU	-1	-0.858	-0.927	8.936	0.549	0.549	0.000	0.000	0.000	0.000
13	A	34	LYS	1	0.904	0.968	12.673	0.212	0.212	0.000	0.000	0.000	0.000
14	A	35	VAL	0	-0.009	-0.001	14.148	0.006	0.006	0.000	0.000	0.000	0.000
15	A	36	GLN	0	-0.063	-0.024	13.548	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	37	SER	0	0.043	0.010	10.764	0.041	0.041	0.000	0.000	0.000	0.000
17	A	38	ALA	0	0.024	0.026	12.977	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	39	PHE	0	-0.086	-0.048	16.180	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	40	ASP	-1	-0.831	-0.927	13.804	0.302	0.302	0.000	0.000	0.000	0.000
20	A	41	ILE	0	0.021	0.012	11.955	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	42	LYS	1	0.883	0.938	16.032	-0.097	-0.097	0.000	0.000	0.000	0.000
22	A	43	GLU	-1	-0.936	-0.974	19.013	0.097	0.097	0.000	0.000	0.000	0.000
23	A	44	GLU	-1	-0.854	-0.931	14.281	0.147	0.147	0.000	0.000	0.000	0.000
24	A	45	GLY	0	0.012	0.004	19.047	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	46	ASN	0	-0.045	-0.020	21.462	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	47	GLU	-1	-0.956	-0.974	21.678	0.093	0.093	0.000	0.000	0.000	0.000
27	A	48	PHE	0	-0.020	0.000	18.985	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	49	PHE	0	-0.030	-0.018	24.258	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	50	LYS	1	0.903	0.941	27.106	-0.070	-0.070	0.000	0.000	0.000	0.000
30	A	51	LYS	1	0.912	0.981	22.910	-0.086	-0.086	0.000	0.000	0.000	0.000
31	A	52	ASN	0	-0.080	-0.044	28.785	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	53	GLU	-1	-0.843	-0.912	25.240	0.047	0.047	0.000	0.000	0.000	0.000
33	A	54	ILE	0	-0.016	-0.022	25.803	0.000	0.000	0.000	0.000	0.000	0.000
34	A	55	ASN	0	0.002	-0.008	25.812	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	56	GLU	-1	-0.830	-0.919	21.992	0.005	0.005	0.000	0.000	0.000	0.000
36	A	57	ALA	0	-0.008	-0.009	21.433	0.000	0.000	0.000	0.000	0.000	0.000
37	A	58	ILE	0	-0.067	-0.039	22.482	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	59	VAL	0	-0.005	0.002	18.139	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	60	LYS	1	0.925	0.987	14.874	-0.073	-0.073	0.000	0.000	0.000	0.000
40	A	61	TYR	0	-0.027	-0.059	18.510	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	62	LYS	1	0.900	0.943	20.664	0.050	0.050	0.000	0.000	0.000	0.000
42	A	63	GLU	-1	-0.839	-0.909	15.009	-0.060	-0.060	0.000	0.000	0.000	0.000
43	A	64	ALA	0	-0.035	-0.018	16.086	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	65	LEU	0	-0.060	-0.048	17.520	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	66	ASP	-1	-0.870	-0.934	16.327	-0.136	-0.136	0.000	0.000	0.000	0.000
46	A	67	PHE	0	-0.068	-0.039	10.555	-0.024	-0.024	0.000	0.000	0.000	0.000
47	A	68	PHE	0	-0.014	-0.017	15.905	0.004	0.004	0.000	0.000	0.000	0.000
48	A	69	ILE	0	-0.028	0.018	18.104	0.010	0.010	0.000	0.000	0.000	0.000
49	A	70	HIS	0	-0.028	-0.008	19.221	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	71	THR	0	-0.014	-0.012	19.271	0.001	0.001	0.000	0.000	0.000	0.000
51	A	72	GLU	-1	-0.966	-1.000	22.005	-0.077	-0.077	0.000	0.000	0.000	0.000
52	A	73	GLU	-1	-0.965	-0.984	24.730	-0.072	-0.072	0.000	0.000	0.000	0.000
53	A	74	TRP	0	-0.026	-0.007	17.902	0.012	0.012	0.000	0.000	0.000	0.000
54	A	75	ASP	-1	-0.906	-0.959	24.143	-0.022	-0.022	0.000	0.000	0.000	0.000
55	A	76	ASP	-1	-0.826	-0.904	22.791	0.047	0.047	0.000	0.000	0.000	0.000
56	A	77	GLN	0	-0.014	-0.028	25.128	0.006	0.006	0.000	0.000	0.000	0.000
57	A	78	ILE	0	0.011	0.013	23.492	0.004	0.004	0.000	0.000	0.000	0.000
58	A	79	LEU	0	-0.008	-0.004	19.005	0.009	0.009	0.000	0.000	0.000	0.000
59	A	80	LEU	0	-0.005	0.006	22.766	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	81	ASP	-1	-0.910	-0.951	25.351	0.026	0.026	0.000	0.000	0.000	0.000
61	A	82	LYS	1	0.868	0.930	21.452	-0.100	-0.100	0.000	0.000	0.000	0.000
62	A	83	LYS	1	0.930	0.975	21.979	0.045	0.045	0.000	0.000	0.000	0.000
63	A	84	LYS	1	0.986	1.004	22.950	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	85	ASN	0	-0.024	-0.022	25.505	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	86	ILE	0	0.003	0.008	19.460	0.001	0.001	0.000	0.000	0.000	0.000
66	A	87	GLU	-1	-0.856	-0.938	23.386	-0.033	-0.033	0.000	0.000	0.000	0.000
67	A	88	ILE	0	-0.043	-0.020	24.880	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	89	SER	0	-0.043	-0.028	25.056	0.000	0.000	0.000	0.000	0.000	0.000
69	A	90	CYS	0	0.029	0.036	22.031	0.001	0.001	0.000	0.000	0.000	0.000
70	A	91	ASN	0	-0.012	0.001	24.683	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	92	LEU	0	-0.016	-0.009	27.579	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	93	ASN	0	-0.033	-0.012	25.430	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	94	LEU	0	0.026	0.027	24.042	0.000	0.000	0.000	0.000	0.000	0.000
74	A	95	ALA	0	-0.004	0.007	27.905	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	96	THR	0	-0.049	-0.024	31.048	0.000	0.000	0.000	0.000	0.000	0.000
76	A	97	CYS	0	-0.018	0.009	27.907	0.001	0.001	0.000	0.000	0.000	0.000
77	A	98	TYR	0	0.042	0.010	26.744	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	99	ASN	0	0.004	-0.011	32.047	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	100	LYS	1	0.882	0.957	32.389	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	101	ASN	0	-0.016	-0.016	29.881	0.003	0.003	0.000	0.000	0.000	0.000
81	A	102	LYS	1	0.908	0.965	34.023	0.000	0.000	0.000	0.000	0.000	0.000
82	A	103	ASP	-1	-0.817	-0.891	32.301	-0.029	-0.029	0.000	0.000	0.000	0.000
83	A	104	TYR	0	0.045	-0.002	34.410	0.000	0.000	0.000	0.000	0.000	0.000
84	A	105	PRO	0	0.038	0.025	34.906	0.000	0.000	0.000	0.000	0.000	0.000
85	A	106	LYS	1	0.879	0.941	29.134	0.034	0.034	0.000	0.000	0.000	0.000
86	A	107	ALA	0	0.016	0.012	31.813	0.000	0.000	0.000	0.000	0.000	0.000
87	A	108	ILE	0	-0.002	-0.001	33.594	0.001	0.001	0.000	0.000	0.000	0.000
88	A	109	ASP	-1	-0.889	-0.937	29.851	-0.039	-0.039	0.000	0.000	0.000	0.000
89	A	110	HIS	0	-0.020	-0.036	26.084	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	111	ALA	0	0.026	0.006	30.748	0.003	0.003	0.000	0.000	0.000	0.000
91	A	112	SER	0	-0.023	-0.033	33.684	0.002	0.002	0.000	0.000	0.000	0.000
92	A	113	LYS	1	0.851	0.928	26.844	0.047	0.047	0.000	0.000	0.000	0.000
93	A	114	VAL	0	0.020	0.027	30.288	0.001	0.001	0.000	0.000	0.000	0.000
94	A	115	LEU	0	-0.052	-0.022	31.968	0.002	0.002	0.000	0.000	0.000	0.000
95	A	116	LYS	1	0.885	0.945	32.498	0.030	0.030	0.000	0.000	0.000	0.000
96	A	117	ILE	0	0.021	0.035	28.094	0.000	0.000	0.000	0.000	0.000	0.000
97	A	118	ASP	-1	-0.877	-0.937	32.436	0.015	0.015	0.000	0.000	0.000	0.000
98	A	119	LYS	1	1.004	0.998	34.776	0.008	0.008	0.000	0.000	0.000	0.000
99	A	120	ASN	0	-0.033	-0.042	38.293	0.000	0.000	0.000	0.000	0.000	0.000
100	A	121	ASN	0	0.068	0.044	33.750	0.002	0.002	0.000	0.000	0.000	0.000
101	A	122	VAL	0	0.051	0.015	37.482	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	123	LYS	1	0.944	0.974	33.027	-0.029	-0.029	0.000	0.000	0.000	0.000
103	A	124	ALA	0	0.052	0.019	34.502	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	125	LEU	0	-0.010	0.004	36.098	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	126	TYR	0	-0.014	0.002	38.701	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	127	LYS	1	0.860	0.923	33.358	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	128	LEU	0	0.037	0.020	37.556	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	129	GLY	0	0.021	0.006	38.552	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	130	VAL	0	-0.061	-0.032	39.600	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	131	ALA	0	0.012	0.008	37.430	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	132	ASN	0	0.006	-0.014	39.460	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	133	MET	0	-0.034	0.002	42.123	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	134	TYR	0	-0.087	-0.057	41.449	0.000	0.000	0.000	0.000	0.000	0.000
114	A	135	PHE	0	-0.021	-0.007	40.048	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	136	GLY	0	0.033	0.025	42.801	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	137	PHE	0	-0.023	0.012	41.286	0.000	0.000	0.000	0.000	0.000	0.000
117	A	138	LEU	0	0.006	-0.013	45.845	0.001	0.001	0.000	0.000	0.000	0.000
118	A	139	GLU	-1	-0.823	-0.922	48.598	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	140	GLU	-1	-0.843	-0.929	44.496	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	141	ALA	0	0.003	-0.005	44.691	0.001	0.001	0.000	0.000	0.000	0.000
121	A	142	LYS	1	0.927	0.954	45.691	0.004	0.004	0.000	0.000	0.000	0.000
122	A	143	GLU	-1	-0.920	-0.951	47.209	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	144	ASN	0	-0.029	-0.013	42.645	0.001	0.001	0.000	0.000	0.000	0.000
124	A	145	LEU	0	0.014	-0.001	43.531	0.002	0.002	0.000	0.000	0.000	0.000
125	A	146	TYR	0	0.009	0.020	46.069	0.002	0.002	0.000	0.000	0.000	0.000
126	A	147	LYS	1	0.928	0.980	44.009	0.002	0.002	0.000	0.000	0.000	0.000
127	A	148	ALA	0	-0.005	-0.012	43.260	0.001	0.001	0.000	0.000	0.000	0.000
128	A	149	ALA	0	-0.001	-0.016	44.790	0.002	0.002	0.000	0.000	0.000	0.000
129	A	150	SER	0	-0.037	-0.021	47.903	0.001	0.001	0.000	0.000	0.000	0.000
130	A	151	LEU	0	-0.070	-0.021	43.156	0.001	0.001	0.000	0.000	0.000	0.000
131	A	152	ASN	0	-0.019	-0.010	42.415	0.001	0.001	0.000	0.000	0.000	0.000
132	A	153	PRO	0	0.081	0.047	46.371	0.000	0.000	0.000	0.000	0.000	0.000
133	A	154	ASN	0	-0.012	-0.024	48.952	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	155	ASN	0	-0.019	0.002	42.222	0.000	0.000	0.000	0.000	0.000	0.000
135	A	156	LEU	0	0.055	0.011	46.489	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	157	ASP	-1	-0.877	-0.918	41.925	0.016	0.016	0.000	0.000	0.000	0.000
137	A	158	ILE	0	-0.043	-0.037	42.730	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	159	ARG	1	0.935	0.976	45.295	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	160	ASN	0	0.026	0.004	47.292	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	161	SER	0	-0.010	0.002	44.406	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	162	TYR	0	0.017	0.002	46.692	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	163	GLU	-1	-0.908	-0.962	49.106	0.003	0.003	0.000	0.000	0.000	0.000
143	A	164	LEU	0	-0.040	-0.004	46.732	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	165	CYS	0	0.000	-0.001	48.031	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	166	VAL	0	-0.006	0.000	49.752	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	167	ASN	0	-0.071	-0.034	53.167	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	168	LYS	1	1.011	0.998	47.231	0.003	0.003	0.000	0.000	0.000	0.000
148	A	169	LEU	0	-0.012	0.007	52.170	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	170	LYS	1	0.888	0.934	53.835	0.000	0.000	0.000	0.000	0.000	0.000
150	A	171	GLU	-1	-0.988	-0.984	55.332	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	172	ALA	0	0.011	-0.004	53.390	0.000	0.000	0.000	0.000	0.000	0.000
152	A	173	ARG	1	0.854	0.925	55.510	0.005	0.005	0.000	0.000	0.000	0.000
153	A	174	LYS	1	0.930	0.994	58.240	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:ALA)