FMO DATABASE

FMODB ID: 6G3QZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1506255.361546
FMO2-HF: Nuclear repulsion	1443871.593554
FMO2-HF: Total energy	-62383.767991
FMO2-MP2: Total energy	-62567.141214

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.
2.045	3.626	0.018	-0.576	-1.023	0.003

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 : -0.011 / q_NPA : -0.017

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	0.808	0.893	3.312	1.257	2.838	0.018	-0.576	-1.023	0.003
4	A	25	SER	0	-0.043	-0.026	5.717	0.496	0.496	0.000	0.000	0.000	0.000
5	A	26	ILE	0	0.082	0.025	8.935	-0.001	-0.001	0.000	0.000	0.000	0.000
6	A	27	TYR	0	0.009	0.008	10.055	0.113	0.113	0.000	0.000	0.000	0.000
7	A	28	ASP	-1	-0.815	-0.877	5.984	-1.660	-1.660	0.000	0.000	0.000	0.000
8	A	29	TYR	0	-0.004	-0.001	7.526	0.364	0.364	0.000	0.000	0.000	0.000
9	A	30	THR	0	0.013	-0.021	10.183	-0.078	-0.078	0.000	0.000	0.000	0.000
10	A	31	ASP	-1	-0.762	-0.885	12.987	0.107	0.107	0.000	0.000	0.000	0.000
11	A	32	GLU	-1	-0.818	-0.895	15.253	0.260	0.260	0.000	0.000	0.000	0.000
12	A	33	GLU	-1	-0.816	-0.884	8.819	1.186	1.186	0.000	0.000	0.000	0.000
13	A	34	LYS	1	0.802	0.923	12.827	-0.040	-0.040	0.000	0.000	0.000	0.000
14	A	35	VAL	0	-0.002	-0.001	14.379	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	36	GLN	0	-0.074	-0.046	13.982	-0.048	-0.048	0.000	0.000	0.000	0.000
16	A	37	SER	0	0.007	-0.014	11.299	0.033	0.033	0.000	0.000	0.000	0.000
17	A	38	ALA	0	0.002	0.009	13.387	-0.037	-0.037	0.000	0.000	0.000	0.000
18	A	39	PHE	0	-0.047	-0.035	16.723	-0.039	-0.039	0.000	0.000	0.000	0.000
19	A	40	ASP	-1	-0.814	-0.911	14.459	0.385	0.385	0.000	0.000	0.000	0.000
20	A	41	ILE	0	-0.009	0.000	11.978	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	42	LYS	1	0.809	0.901	16.280	-0.190	-0.190	0.000	0.000	0.000	0.000
22	A	43	GLU	-1	-0.825	-0.895	19.251	0.131	0.131	0.000	0.000	0.000	0.000
23	A	44	GLU	-1	-0.817	-0.897	14.700	0.171	0.171	0.000	0.000	0.000	0.000
24	A	45	GLY	0	0.012	0.005	19.177	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	46	ASN	0	-0.024	-0.010	21.639	-0.026	-0.026	0.000	0.000	0.000	0.000
26	A	47	GLU	-1	-0.855	-0.937	22.040	0.100	0.100	0.000	0.000	0.000	0.000
27	A	48	PHE	0	-0.029	-0.006	18.659	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	49	PHE	0	-0.025	-0.022	24.207	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	50	LYS	1	0.814	0.911	26.629	-0.098	-0.098	0.000	0.000	0.000	0.000
30	A	51	LYS	1	0.846	0.918	23.091	-0.084	-0.084	0.000	0.000	0.000	0.000
31	A	52	ASN	0	-0.050	-0.025	28.816	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	53	GLU	-1	-0.781	-0.862	25.098	0.058	0.058	0.000	0.000	0.000	0.000
33	A	54	ILE	0	-0.011	-0.017	25.837	0.004	0.004	0.000	0.000	0.000	0.000
34	A	55	ASN	0	-0.043	-0.033	25.982	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	56	GLU	-1	-0.795	-0.892	22.153	0.019	0.019	0.000	0.000	0.000	0.000
36	A	57	ALA	0	0.014	0.005	21.527	0.006	0.006	0.000	0.000	0.000	0.000
37	A	58	ILE	0	-0.078	-0.043	22.809	0.003	0.003	0.000	0.000	0.000	0.000
38	A	59	VAL	0	-0.010	0.000	18.315	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	60	LYS	1	0.797	0.892	14.006	-0.126	-0.126	0.000	0.000	0.000	0.000
40	A	61	TYR	0	-0.031	-0.067	18.771	0.006	0.006	0.000	0.000	0.000	0.000
41	A	62	LYS	1	0.828	0.914	20.634	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	63	GLU	-1	-0.744	-0.856	14.263	0.063	0.063	0.000	0.000	0.000	0.000
43	A	64	ALA	0	-0.040	-0.020	16.076	0.008	0.008	0.000	0.000	0.000	0.000
44	A	65	LEU	0	-0.049	-0.035	17.721	0.007	0.007	0.000	0.000	0.000	0.000
45	A	66	ASP	-1	-0.877	-0.946	16.357	-0.026	-0.026	0.000	0.000	0.000	0.000
46	A	67	PHE	0	-0.059	-0.036	10.350	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	68	PHE	0	-0.006	-0.017	15.904	0.018	0.018	0.000	0.000	0.000	0.000
48	A	69	ILE	0	-0.036	0.011	18.322	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	70	HIS	0	-0.038	-0.012	19.079	0.002	0.002	0.000	0.000	0.000	0.000
50	A	71	THR	0	0.007	-0.004	19.109	0.009	0.009	0.000	0.000	0.000	0.000
51	A	72	GLU	-1	-0.919	-0.972	22.083	0.010	0.010	0.000	0.000	0.000	0.000
52	A	73	GLU	-1	-0.969	-0.983	25.121	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	74	TRP	0	-0.063	-0.033	18.380	0.011	0.011	0.000	0.000	0.000	0.000
54	A	75	ASP	-1	-0.870	-0.940	24.660	0.053	0.053	0.000	0.000	0.000	0.000
55	A	76	ASP	-1	-0.837	-0.917	23.368	0.125	0.125	0.000	0.000	0.000	0.000
56	A	77	GLN	0	-0.024	-0.026	25.364	0.001	0.001	0.000	0.000	0.000	0.000
57	A	78	ILE	0	-0.029	-0.009	23.508	0.003	0.003	0.000	0.000	0.000	0.000
58	A	79	LEU	0	-0.016	-0.013	19.379	0.014	0.014	0.000	0.000	0.000	0.000
59	A	80	LEU	0	0.015	0.015	22.731	0.000	0.000	0.000	0.000	0.000	0.000
60	A	81	ASP	-1	-0.857	-0.922	25.601	0.077	0.077	0.000	0.000	0.000	0.000
61	A	82	LYS	1	0.874	0.947	21.727	-0.176	-0.176	0.000	0.000	0.000	0.000
62	A	83	LYS	1	0.889	0.965	22.047	-0.047	-0.047	0.000	0.000	0.000	0.000
63	A	84	LYS	1	0.915	0.954	23.280	-0.060	-0.060	0.000	0.000	0.000	0.000
64	A	85	ASN	0	-0.087	-0.063	26.042	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	86	ILE	0	0.030	0.034	19.755	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	87	GLU	-1	-0.829	-0.925	23.637	0.047	0.047	0.000	0.000	0.000	0.000
67	A	88	ILE	0	-0.059	-0.025	25.185	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	89	SER	0	-0.047	-0.034	24.961	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	90	CYS	0	0.013	0.013	22.319	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	91	ASN	0	-0.028	-0.007	24.885	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	92	LEU	0	-0.004	-0.012	27.841	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	93	ASN	0	-0.012	0.016	26.518	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	94	LEU	0	0.036	0.040	24.043	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	95	ALA	0	0.001	0.001	28.032	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	96	THR	0	-0.041	-0.025	31.197	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	97	CYS	0	-0.034	-0.006	28.098	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	98	TYR	0	0.058	0.021	26.993	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	99	ASN	0	-0.041	-0.034	32.096	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	100	LYS	1	0.869	0.948	32.320	-0.038	-0.038	0.000	0.000	0.000	0.000
80	A	101	ASN	0	-0.009	-0.020	30.217	0.001	0.001	0.000	0.000	0.000	0.000
81	A	102	LYS	1	0.882	0.949	34.016	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	103	ASP	-1	-0.782	-0.854	31.870	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	104	TYR	0	0.043	0.004	34.350	0.000	0.000	0.000	0.000	0.000	0.000
84	A	105	PRO	0	0.042	0.018	35.277	0.002	0.002	0.000	0.000	0.000	0.000
85	A	106	LYS	1	0.851	0.913	29.511	0.008	0.008	0.000	0.000	0.000	0.000
86	A	107	ALA	0	-0.010	-0.002	31.780	0.003	0.003	0.000	0.000	0.000	0.000
87	A	108	ILE	0	0.013	0.005	33.720	0.003	0.003	0.000	0.000	0.000	0.000
88	A	109	ASP	-1	-0.825	-0.874	30.046	0.005	0.005	0.000	0.000	0.000	0.000
89	A	110	HIS	0	0.035	0.000	26.036	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	111	ALA	0	0.021	0.004	30.879	0.004	0.004	0.000	0.000	0.000	0.000
91	A	112	SER	0	-0.024	-0.039	33.895	0.002	0.002	0.000	0.000	0.000	0.000
92	A	113	LYS	1	0.803	0.895	27.912	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	114	VAL	0	0.042	0.025	30.410	0.002	0.002	0.000	0.000	0.000	0.000
94	A	115	LEU	0	-0.059	-0.031	32.167	0.001	0.001	0.000	0.000	0.000	0.000
95	A	116	LYS	1	0.869	0.931	32.854	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	117	ILE	0	0.049	0.046	28.108	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	118	ASP	-1	-0.816	-0.895	32.398	0.054	0.054	0.000	0.000	0.000	0.000
98	A	119	LYS	1	0.991	1.000	34.808	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	120	ASN	0	-0.019	-0.021	38.257	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	121	ASN	0	0.015	0.002	34.632	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	122	VAL	0	0.066	0.031	37.871	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	123	LYS	1	0.951	0.981	32.889	-0.060	-0.060	0.000	0.000	0.000	0.000
103	A	124	ALA	0	0.039	0.014	34.698	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	125	LEU	0	-0.027	-0.008	36.361	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	126	TYR	0	-0.004	0.000	38.903	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	127	LYS	1	0.860	0.928	33.511	-0.042	-0.042	0.000	0.000	0.000	0.000
107	A	128	LEU	0	0.016	0.017	37.515	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	129	GLY	0	0.038	0.012	38.659	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	130	VAL	0	-0.039	-0.024	39.892	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	131	ALA	0	0.026	0.014	37.607	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	132	ASN	0	-0.002	-0.011	39.675	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	133	MET	0	-0.020	0.007	42.416	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	134	TYR	0	-0.042	-0.026	41.827	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	135	PHE	0	-0.014	0.000	40.254	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	136	GLY	0	0.032	0.017	42.821	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	137	PHE	0	-0.028	0.012	41.140	0.000	0.000	0.000	0.000	0.000	0.000
117	A	138	LEU	0	0.035	0.001	46.064	0.002	0.002	0.000	0.000	0.000	0.000
118	A	139	GLU	-1	-0.760	-0.860	48.713	0.008	0.008	0.000	0.000	0.000	0.000
119	A	140	GLU	-1	-0.826	-0.929	45.138	0.006	0.006	0.000	0.000	0.000	0.000
120	A	141	ALA	0	-0.001	-0.001	44.799	0.002	0.002	0.000	0.000	0.000	0.000
121	A	142	LYS	1	0.944	0.969	45.807	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	143	GLU	-1	-0.913	-0.953	47.520	0.012	0.012	0.000	0.000	0.000	0.000
123	A	144	ASN	0	-0.066	-0.028	42.733	0.001	0.001	0.000	0.000	0.000	0.000
124	A	145	LEU	0	0.019	-0.001	43.574	0.002	0.002	0.000	0.000	0.000	0.000
125	A	146	TYR	0	0.018	0.019	46.089	0.001	0.001	0.000	0.000	0.000	0.000
126	A	147	LYS	1	0.916	0.968	44.496	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	148	ALA	0	0.015	-0.001	43.429	0.001	0.001	0.000	0.000	0.000	0.000
128	A	149	ALA	0	0.003	-0.010	45.027	0.002	0.002	0.000	0.000	0.000	0.000
129	A	150	SER	0	-0.053	-0.043	48.350	0.000	0.000	0.000	0.000	0.000	0.000
130	A	151	LEU	0	-0.062	-0.016	43.754	0.000	0.000	0.000	0.000	0.000	0.000
131	A	152	ASN	0	-0.013	-0.012	43.218	0.002	0.002	0.000	0.000	0.000	0.000
132	A	153	PRO	0	0.069	0.046	46.538	0.000	0.000	0.000	0.000	0.000	0.000
133	A	154	ASN	0	0.002	-0.007	49.080	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	155	ASN	0	-0.044	-0.018	43.407	0.000	0.000	0.000	0.000	0.000	0.000
135	A	156	LEU	0	0.044	0.012	46.636	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	157	ASP	-1	-0.832	-0.891	42.844	0.030	0.030	0.000	0.000	0.000	0.000
137	A	158	ILE	0	0.017	0.010	42.399	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	159	ARG	1	0.893	0.949	45.468	-0.024	-0.024	0.000	0.000	0.000	0.000
139	A	160	ASN	0	0.006	-0.010	47.634	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	161	SER	0	-0.022	-0.023	44.771	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	162	TYR	0	0.003	0.001	46.984	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	163	GLU	-1	-0.881	-0.953	49.303	0.013	0.013	0.000	0.000	0.000	0.000
143	A	164	LEU	0	-0.024	0.001	46.918	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	165	CYS	0	-0.016	-0.006	47.999	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	166	VAL	0	0.033	0.008	49.828	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	167	ASN	0	-0.095	-0.041	53.111	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	168	LYS	1	0.895	0.938	46.535	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	169	LEU	0	-0.025	0.002	52.273	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	170	LYS	1	0.895	0.941	53.954	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	171	GLU	-1	-0.855	-0.902	55.166	0.004	0.004	0.000	0.000	0.000	0.000
151	A	172	ALA	0	0.037	0.012	53.508	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	173	ARG	1	0.792	0.872	55.498	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	174	LYS	1	0.747	0.883	58.097	-0.005	-0.005	0.000	0.000	0.000	0.000

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