FMO DATABASE

FMODB ID: R9R28

Calculation Name: 2FBI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FBI

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HWP6

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	136
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1225005.217897
FMO2-HF: Nuclear repulsion	1168451.373621
FMO2-HF: Total energy	-56553.844276
FMO2-MP2: Total energy	-56716.638288

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:5:ARG)

Summations of interaction energy for fragment #1(A:5:ARG)

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.
99.345	101.099	0.019	-0.731	-1.039	0

Interaction energy analysis for fragmet #1(A:5:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.984 / q_NPA : 0.982

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].
3	A	7	SER	0	-0.002	0.009	3.432	-6.957	-5.347	0.020	-0.726	-0.903
4	A	8	LEU	0	0.104	0.047	5.285	5.585	5.729	-0.001	-0.005	-0.136
5	A	9	THR	0	0.018	0.006	6.593	2.599	2.599	0.000	0.000	0.000
6	A	10	LEU	0	0.001	-0.005	7.467	2.957	2.957	0.000	0.000	0.000
7	A	11	THR	0	0.017	-0.005	8.648	3.521	3.521	0.000	0.000	0.000
8	A	12	LEU	0	-0.017	-0.009	10.710	2.265	2.265	0.000	0.000	0.000
9	A	13	LEU	0	-0.010	0.001	12.115	1.923	1.923	0.000	0.000	0.000
10	A	14	GLN	0	0.013	-0.002	12.489	1.032	1.032	0.000	0.000	0.000
11	A	15	ALA	0	0.032	0.024	14.953	1.306	1.306	0.000	0.000	0.000
12	A	16	ARG	1	0.888	0.946	16.708	16.059	16.059	0.000	0.000	0.000
13	A	17	GLU	-1	-0.898	-0.953	17.774	-14.162	-14.162	0.000	0.000	0.000
14	A	18	ALA	0	0.027	0.011	19.448	0.844	0.844	0.000	0.000	0.000
15	A	19	ALA	0	0.033	0.026	21.226	0.740	0.740	0.000	0.000	0.000
16	A	20	MET	0	-0.027	-0.019	22.345	0.756	0.756	0.000	0.000	0.000
17	A	21	SER	0	-0.063	-0.031	24.331	0.577	0.577	0.000	0.000	0.000
18	A	22	PHE	0	0.003	-0.006	25.251	0.518	0.518	0.000	0.000	0.000
19	A	23	PHE	0	-0.007	-0.007	25.969	0.365	0.365	0.000	0.000	0.000
20	A	24	ARG	1	0.761	0.848	21.722	13.398	13.398	0.000	0.000	0.000
21	A	25	PRO	0	0.035	0.027	29.197	0.299	0.299	0.000	0.000	0.000
22	A	26	SER	0	0.132	0.049	32.673	0.160	0.160	0.000	0.000	0.000
23	A	27	LEU	0	-0.027	-0.013	28.778	0.219	0.219	0.000	0.000	0.000
24	A	28	ASN	0	0.000	-0.001	30.836	0.065	0.065	0.000	0.000	0.000
25	A	29	GLN	0	-0.032	-0.016	33.629	0.199	0.199	0.000	0.000	0.000
26	A	30	HIS	1	0.857	0.952	35.870	8.497	8.497	0.000	0.000	0.000
27	A	31	GLY	0	-0.006	0.006	35.909	0.121	0.121	0.000	0.000	0.000
28	A	32	LEU	0	-0.074	-0.049	32.543	0.035	0.035	0.000	0.000	0.000
29	A	33	THR	0	0.004	0.016	28.495	-0.291	-0.291	0.000	0.000	0.000
30	A	34	GLU	-1	-0.697	-0.847	23.335	-12.751	-12.751	0.000	0.000	0.000
31	A	35	GLN	0	-0.025	-0.014	23.208	0.313	0.313	0.000	0.000	0.000
32	A	36	GLN	0	0.068	0.023	26.625	0.025	0.025	0.000	0.000	0.000
33	A	37	TRP	0	0.085	0.054	28.512	0.189	0.189	0.000	0.000	0.000
34	A	38	ARG	1	0.833	0.901	22.240	13.398	13.398	0.000	0.000	0.000
35	A	39	VAL	0	0.032	0.016	27.422	0.043	0.043	0.000	0.000	0.000
36	A	40	ILE	0	-0.003	0.002	29.623	0.200	0.200	0.000	0.000	0.000
37	A	41	ARG	1	0.942	0.966	28.837	10.615	10.615	0.000	0.000	0.000
38	A	42	ILE	0	-0.018	0.035	25.944	0.079	0.079	0.000	0.000	0.000
39	A	43	LEU	0	0.018	-0.002	30.192	0.178	0.178	0.000	0.000	0.000
40	A	44	ARG	1	0.864	0.938	33.525	8.415	8.415	0.000	0.000	0.000
41	A	45	GLN	0	-0.043	-0.019	31.117	0.279	0.279	0.000	0.000	0.000
42	A	46	GLN	0	-0.035	-0.039	27.889	0.154	0.154	0.000	0.000	0.000
43	A	47	GLY	0	0.032	0.040	33.522	0.143	0.143	0.000	0.000	0.000
44	A	48	GLU	-1	-0.974	-0.997	35.078	-8.003	-8.003	0.000	0.000	0.000
45	A	49	MET	0	-0.006	0.011	30.101	-0.319	-0.319	0.000	0.000	0.000
46	A	50	GLU	-1	-0.823	-0.907	31.080	-9.897	-9.897	0.000	0.000	0.000
47	A	51	SER	0	-0.005	-0.017	31.221	-0.364	-0.364	0.000	0.000	0.000
48	A	52	TYR	0	-0.010	-0.020	27.080	-0.529	-0.529	0.000	0.000	0.000
49	A	53	GLN	0	-0.016	-0.014	26.586	-0.586	-0.586	0.000	0.000	0.000
50	A	54	LEU	0	0.019	0.013	26.801	-0.402	-0.402	0.000	0.000	0.000
51	A	55	ALA	0	-0.014	-0.026	25.210	-0.320	-0.320	0.000	0.000	0.000
52	A	56	ASN	0	-0.028	-0.024	22.510	-0.844	-0.844	0.000	0.000	0.000
53	A	57	GLN	0	0.011	0.028	22.056	-0.797	-0.797	0.000	0.000	0.000
54	A	58	ALA	0	0.009	-0.020	23.453	-0.281	-0.281	0.000	0.000	0.000
55	A	59	CYS	0	-0.052	-0.008	19.544	-0.456	-0.456	0.000	0.000	0.000
56	A	60	ILE	0	-0.037	-0.013	21.258	-0.090	-0.090	0.000	0.000	0.000
57	A	61	LEU	0	0.065	0.039	18.313	0.103	0.103	0.000	0.000	0.000
58	A	62	ARG	1	0.998	0.977	22.235	12.811	12.811	0.000	0.000	0.000
59	A	63	PRO	0	0.050	0.028	23.892	0.447	0.447	0.000	0.000	0.000
60	A	64	SER	0	0.026	0.010	24.243	0.263	0.263	0.000	0.000	0.000
61	A	65	MET	0	-0.029	0.005	26.575	0.329	0.329	0.000	0.000	0.000
62	A	66	THR	0	0.020	0.021	28.150	0.392	0.392	0.000	0.000	0.000
63	A	67	GLY	0	0.026	0.018	30.453	0.350	0.350	0.000	0.000	0.000
64	A	68	VAL	0	-0.049	-0.030	27.786	0.267	0.267	0.000	0.000	0.000
65	A	69	LEU	0	0.035	-0.005	31.089	0.296	0.296	0.000	0.000	0.000
66	A	70	ALA	0	0.035	0.032	33.641	0.261	0.261	0.000	0.000	0.000
67	A	71	ARG	1	0.897	0.958	33.813	9.063	9.063	0.000	0.000	0.000
68	A	72	LEU	0	0.008	-0.003	32.641	0.188	0.188	0.000	0.000	0.000
69	A	73	GLU	-1	-0.820	-0.892	36.566	-7.746	-7.746	0.000	0.000	0.000
70	A	74	ARG	1	0.913	0.967	37.904	8.206	8.206	0.000	0.000	0.000
71	A	75	ASP	-1	-0.879	-0.941	38.620	-7.833	-7.833	0.000	0.000	0.000
72	A	76	GLY	0	0.025	0.016	41.105	0.108	0.108	0.000	0.000	0.000
73	A	77	ILE	0	-0.029	0.024	36.614	0.072	0.072	0.000	0.000	0.000
74	A	78	VAL	0	0.003	-0.003	35.166	-0.068	-0.068	0.000	0.000	0.000
75	A	79	ARG	1	0.986	0.999	38.653	7.199	7.199	0.000	0.000	0.000
76	A	80	ARG	1	0.822	0.882	35.264	8.231	8.231	0.000	0.000	0.000
77	A	81	TRP	0	-0.011	-0.014	39.616	0.241	0.241	0.000	0.000	0.000
78	A	82	LYS	1	0.899	0.958	40.084	7.052	7.052	0.000	0.000	0.000
79	A	83	ALA	0	0.041	0.022	39.880	0.149	0.149	0.000	0.000	0.000
80	A	84	PRO	0	0.029	0.008	41.828	0.038	0.038	0.000	0.000	0.000
81	A	85	LYS	1	0.971	0.980	41.946	7.523	7.523	0.000	0.000	0.000
82	A	86	ASP	-1	-0.873	-0.947	38.948	-8.150	-8.150	0.000	0.000	0.000
83	A	87	GLN	0	0.045	0.015	40.687	-0.180	-0.180	0.000	0.000	0.000
84	A	88	ARG	1	0.944	0.971	38.088	7.506	7.506	0.000	0.000	0.000
85	A	89	ARG	1	0.935	0.990	33.174	8.683	8.683	0.000	0.000	0.000
86	A	90	VAL	0	0.002	-0.008	35.658	0.257	0.257	0.000	0.000	0.000
87	A	91	TYR	0	0.013	0.016	35.179	-0.379	-0.379	0.000	0.000	0.000
88	A	92	VAL	0	-0.014	-0.013	33.888	0.170	0.170	0.000	0.000	0.000
89	A	93	ASN	0	0.053	0.036	36.327	-0.065	-0.065	0.000	0.000	0.000
90	A	94	LEU	0	-0.011	0.006	35.580	0.045	0.045	0.000	0.000	0.000
91	A	95	THR	0	-0.021	-0.044	38.775	0.143	0.143	0.000	0.000	0.000
92	A	96	GLU	-1	-0.878	-0.947	41.975	-6.683	-6.683	0.000	0.000	0.000
93	A	97	LYS	1	0.952	0.976	42.431	7.193	7.193	0.000	0.000	0.000
94	A	98	GLY	0	-0.005	-0.011	39.488	-0.097	-0.097	0.000	0.000	0.000
95	A	99	GLN	0	0.053	0.020	39.128	-0.265	-0.265	0.000	0.000	0.000
96	A	100	GLN	0	0.032	0.032	40.716	-0.082	-0.082	0.000	0.000	0.000
97	A	101	CYS	0	-0.051	-0.020	38.054	-0.068	-0.068	0.000	0.000	0.000
98	A	102	PHE	0	0.001	-0.017	33.472	-0.177	-0.177	0.000	0.000	0.000
99	A	103	VAL	0	0.001	-0.008	37.670	-0.108	-0.108	0.000	0.000	0.000
100	A	104	SER	0	-0.025	0.000	40.342	-0.040	-0.040	0.000	0.000	0.000
101	A	105	MET	0	-0.013	-0.005	34.165	-0.053	-0.053	0.000	0.000	0.000
102	A	106	SER	0	-0.068	-0.031	35.910	-0.156	-0.156	0.000	0.000	0.000
103	A	107	GLY	0	0.080	0.042	36.584	-0.111	-0.111	0.000	0.000	0.000
104	A	108	ASP	-1	-0.890	-0.955	36.304	-8.241	-8.241	0.000	0.000	0.000
105	A	109	MET	0	-0.092	-0.049	32.006	-0.335	-0.335	0.000	0.000	0.000
106	A	110	GLU	-1	-0.871	-0.934	32.531	-9.311	-9.311	0.000	0.000	0.000
107	A	111	LYS	1	0.994	1.001	33.966	7.759	7.759	0.000	0.000	0.000
108	A	112	ASN	0	-0.064	-0.040	30.744	-0.025	-0.025	0.000	0.000	0.000
109	A	113	TYR	0	0.011	0.000	25.936	-0.358	-0.358	0.000	0.000	0.000
110	A	114	GLN	0	0.012	0.013	30.015	-0.125	-0.125	0.000	0.000	0.000
111	A	115	ARG	1	0.963	0.986	30.956	8.880	8.880	0.000	0.000	0.000
112	A	116	ILE	0	-0.056	-0.020	24.933	-0.235	-0.235	0.000	0.000	0.000
113	A	117	GLN	0	-0.009	-0.012	26.615	-0.136	-0.136	0.000	0.000	0.000
114	A	118	GLU	-1	-0.896	-0.933	28.121	-9.057	-9.057	0.000	0.000	0.000
115	A	119	ARG	1	0.903	0.963	25.386	11.040	11.040	0.000	0.000	0.000
116	A	120	PHE	0	-0.102	-0.049	19.177	-0.462	-0.462	0.000	0.000	0.000
117	A	121	GLY	0	0.023	0.006	23.900	-0.258	-0.258	0.000	0.000	0.000
118	A	122	GLU	-1	-0.889	-0.969	25.565	-10.081	-10.081	0.000	0.000	0.000
119	A	123	GLU	-1	-0.938	-0.952	24.969	-10.850	-10.850	0.000	0.000	0.000
120	A	124	LYS	1	0.979	0.984	20.562	12.079	12.079	0.000	0.000	0.000
121	A	125	LEU	0	-0.029	-0.023	21.723	-0.660	-0.660	0.000	0.000	0.000
122	A	126	ALA	0	0.012	0.016	23.505	-0.347	-0.347	0.000	0.000	0.000
123	A	127	GLN	0	0.073	0.016	20.602	-0.033	-0.033	0.000	0.000	0.000
124	A	128	LEU	0	-0.031	0.007	16.922	-0.670	-0.670	0.000	0.000	0.000
125	A	129	LEU	0	-0.026	-0.027	19.292	-0.662	-0.662	0.000	0.000	0.000
126	A	130	GLU	-1	-0.907	-0.946	21.804	-12.301	-12.301	0.000	0.000	0.000
127	A	131	LEU	0	0.044	0.022	16.217	-0.449	-0.449	0.000	0.000	0.000
128	A	132	LEU	0	-0.088	-0.045	15.884	-0.913	-0.913	0.000	0.000	0.000
129	A	133	ASN	0	-0.039	-0.032	18.179	-0.501	-0.501	0.000	0.000	0.000
130	A	134	GLU	-1	-0.921	-0.960	18.174	-13.963	-13.963	0.000	0.000	0.000
131	A	135	LEU	0	-0.027	-0.011	12.321	-0.511	-0.511	0.000	0.000	0.000
132	A	136	LYS	1	0.904	0.944	16.073	13.443	13.443	0.000	0.000	0.000
133	A	137	LYS	1	0.923	0.962	18.195	13.049	13.049	0.000	0.000	0.000
134	A	138	ILE	0	0.001	0.021	12.441	0.176	0.176	0.000	0.000	0.000
135	A	139	LYS	1	0.896	0.953	16.328	15.869	15.869	0.000	0.000	0.000
136	A	140	PRO	0	0.010	0.016	15.705	1.187	1.187	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ARG)