FMO DATABASE

FMODB ID: QYQ6Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1226761.797873
FMO2-HF: Nuclear repulsion	1170206.839294
FMO2-HF: Total energy	-56554.958579
FMO2-MP2: Total energy	-56717.701377

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.
97.221	98.886	0.012	-0.688	-0.987	0.001

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 : 0.976 / q_NPA : 0.981

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	7	SER	0	0.000	0.007	3.519	-6.815	-5.285	0.013	-0.683	-0.859	0.001
4	A	8	LEU	0	0.096	0.050	5.056	5.828	5.963	-0.001	-0.005	-0.128	0.000
5	A	9	THR	0	0.030	0.011	7.073	2.344	2.344	0.000	0.000	0.000	0.000
6	A	10	LEU	0	-0.010	-0.007	7.423	2.848	2.848	0.000	0.000	0.000	0.000
7	A	11	THR	0	0.019	-0.008	8.689	3.412	3.412	0.000	0.000	0.000	0.000
8	A	12	LEU	0	-0.022	-0.015	10.883	2.311	2.311	0.000	0.000	0.000	0.000
9	A	13	LEU	0	0.002	0.014	12.395	1.854	1.854	0.000	0.000	0.000	0.000
10	A	14	GLN	0	0.015	-0.009	11.755	0.465	0.465	0.000	0.000	0.000	0.000
11	A	15	ALA	0	0.019	0.018	14.852	1.311	1.311	0.000	0.000	0.000	0.000
12	A	16	ARG	1	0.799	0.888	16.738	15.956	15.956	0.000	0.000	0.000	0.000
13	A	17	GLU	-1	-0.825	-0.886	17.600	-13.873	-13.873	0.000	0.000	0.000	0.000
14	A	18	ALA	0	0.026	0.012	19.244	0.835	0.835	0.000	0.000	0.000	0.000
15	A	19	ALA	0	0.040	0.022	21.160	0.753	0.753	0.000	0.000	0.000	0.000
16	A	20	MET	0	-0.024	-0.016	22.316	0.792	0.792	0.000	0.000	0.000	0.000
17	A	21	SER	0	-0.080	-0.032	24.120	0.665	0.665	0.000	0.000	0.000	0.000
18	A	22	PHE	0	0.017	0.001	25.061	0.504	0.504	0.000	0.000	0.000	0.000
19	A	23	PHE	0	-0.025	-0.021	26.133	0.410	0.410	0.000	0.000	0.000	0.000
20	A	24	ARG	1	0.765	0.835	21.523	13.464	13.464	0.000	0.000	0.000	0.000
21	A	25	PRO	0	0.045	0.032	29.100	0.290	0.290	0.000	0.000	0.000	0.000
22	A	26	SER	0	0.109	0.040	32.515	0.186	0.186	0.000	0.000	0.000	0.000
23	A	27	LEU	0	-0.019	-0.011	28.853	0.216	0.216	0.000	0.000	0.000	0.000
24	A	28	ASN	0	0.013	-0.003	30.583	0.049	0.049	0.000	0.000	0.000	0.000
25	A	29	GLN	0	-0.035	-0.018	33.573	0.124	0.124	0.000	0.000	0.000	0.000
26	A	30	HIS	1	0.854	0.938	35.873	8.457	8.457	0.000	0.000	0.000	0.000
27	A	31	GLY	0	-0.004	0.009	35.970	0.121	0.121	0.000	0.000	0.000	0.000
28	A	32	LEU	0	-0.124	-0.065	32.721	0.032	0.032	0.000	0.000	0.000	0.000
29	A	33	THR	0	0.036	0.005	28.630	-0.292	-0.292	0.000	0.000	0.000	0.000
30	A	34	GLU	-1	-0.677	-0.828	23.097	-12.920	-12.920	0.000	0.000	0.000	0.000
31	A	35	GLN	0	-0.017	-0.009	23.690	0.257	0.257	0.000	0.000	0.000	0.000
32	A	36	GLN	0	0.077	0.036	26.957	-0.031	-0.031	0.000	0.000	0.000	0.000
33	A	37	TRP	0	0.083	0.052	28.923	0.222	0.222	0.000	0.000	0.000	0.000
34	A	38	ARG	1	0.835	0.897	22.462	13.246	13.246	0.000	0.000	0.000	0.000
35	A	39	VAL	0	0.034	0.020	27.809	0.045	0.045	0.000	0.000	0.000	0.000
36	A	40	ILE	0	-0.016	-0.006	30.110	0.202	0.202	0.000	0.000	0.000	0.000
37	A	41	ARG	1	0.940	0.969	29.219	10.551	10.551	0.000	0.000	0.000	0.000
38	A	42	ILE	0	-0.005	0.013	26.194	0.103	0.103	0.000	0.000	0.000	0.000
39	A	43	LEU	0	0.025	0.010	30.725	0.171	0.171	0.000	0.000	0.000	0.000
40	A	44	ARG	1	0.840	0.921	34.090	8.342	8.342	0.000	0.000	0.000	0.000
41	A	45	GLN	0	-0.073	-0.030	31.614	0.123	0.123	0.000	0.000	0.000	0.000
42	A	46	GLN	0	-0.006	-0.026	28.529	0.166	0.166	0.000	0.000	0.000	0.000
43	A	47	GLY	0	0.028	0.041	34.144	0.139	0.139	0.000	0.000	0.000	0.000
44	A	48	GLU	-1	-0.981	-1.003	35.736	-7.940	-7.940	0.000	0.000	0.000	0.000
45	A	49	MET	0	-0.012	0.011	30.756	-0.298	-0.298	0.000	0.000	0.000	0.000
46	A	50	GLU	-1	-0.790	-0.883	31.982	-9.765	-9.765	0.000	0.000	0.000	0.000
47	A	51	SER	0	-0.014	-0.017	32.017	-0.337	-0.337	0.000	0.000	0.000	0.000
48	A	52	TYR	0	-0.017	-0.036	28.099	-0.534	-0.534	0.000	0.000	0.000	0.000
49	A	53	GLN	0	-0.010	-0.009	27.415	-0.561	-0.561	0.000	0.000	0.000	0.000
50	A	54	LEU	0	0.038	0.018	27.580	-0.394	-0.394	0.000	0.000	0.000	0.000
51	A	55	ALA	0	-0.017	-0.021	25.896	-0.323	-0.323	0.000	0.000	0.000	0.000
52	A	56	ASN	0	-0.049	-0.030	23.300	-0.828	-0.828	0.000	0.000	0.000	0.000
53	A	57	GLN	0	0.015	0.019	22.797	-0.793	-0.793	0.000	0.000	0.000	0.000
54	A	58	ALA	0	0.001	0.003	24.064	-0.292	-0.292	0.000	0.000	0.000	0.000
55	A	59	CYS	0	-0.048	-0.006	19.941	-0.424	-0.424	0.000	0.000	0.000	0.000
56	A	60	ILE	0	-0.035	-0.011	21.855	-0.095	-0.095	0.000	0.000	0.000	0.000
57	A	61	LEU	0	0.062	0.040	18.853	0.068	0.068	0.000	0.000	0.000	0.000
58	A	62	ARG	1	1.007	0.986	22.888	12.851	12.851	0.000	0.000	0.000	0.000
59	A	63	PRO	0	0.048	0.024	24.523	0.420	0.420	0.000	0.000	0.000	0.000
60	A	64	SER	0	-0.002	-0.003	24.889	0.195	0.195	0.000	0.000	0.000	0.000
61	A	65	MET	0	-0.007	0.003	27.195	0.231	0.231	0.000	0.000	0.000	0.000
62	A	66	THR	0	0.017	0.013	28.747	0.406	0.406	0.000	0.000	0.000	0.000
63	A	67	GLY	0	0.033	0.025	30.999	0.342	0.342	0.000	0.000	0.000	0.000
64	A	68	VAL	0	-0.037	-0.025	28.235	0.260	0.260	0.000	0.000	0.000	0.000
65	A	69	LEU	0	0.019	-0.008	31.563	0.285	0.285	0.000	0.000	0.000	0.000
66	A	70	ALA	0	0.032	0.028	34.194	0.261	0.261	0.000	0.000	0.000	0.000
67	A	71	ARG	1	0.870	0.931	34.585	8.895	8.895	0.000	0.000	0.000	0.000
68	A	72	LEU	0	-0.012	-0.013	32.876	0.190	0.190	0.000	0.000	0.000	0.000
69	A	73	GLU	-1	-0.799	-0.865	37.007	-7.747	-7.747	0.000	0.000	0.000	0.000
70	A	74	ARG	1	0.854	0.918	38.942	8.100	8.100	0.000	0.000	0.000	0.000
71	A	75	ASP	-1	-0.793	-0.863	39.154	-7.799	-7.799	0.000	0.000	0.000	0.000
72	A	76	GLY	0	0.061	0.047	41.484	0.104	0.104	0.000	0.000	0.000	0.000
73	A	77	ILE	0	-0.035	0.013	37.023	0.064	0.064	0.000	0.000	0.000	0.000
74	A	78	VAL	0	0.005	-0.004	35.734	-0.068	-0.068	0.000	0.000	0.000	0.000
75	A	79	ARG	1	0.967	0.990	39.186	7.124	7.124	0.000	0.000	0.000	0.000
76	A	80	ARG	1	0.818	0.868	35.783	8.202	8.202	0.000	0.000	0.000	0.000
77	A	81	TRP	0	-0.012	-0.006	40.302	0.233	0.233	0.000	0.000	0.000	0.000
78	A	82	LYS	1	0.881	0.941	40.874	7.000	7.000	0.000	0.000	0.000	0.000
79	A	83	ALA	0	0.051	0.031	40.713	0.151	0.151	0.000	0.000	0.000	0.000
80	A	84	PRO	0	0.037	0.006	42.695	0.039	0.039	0.000	0.000	0.000	0.000
81	A	85	LYS	1	0.974	0.984	42.428	7.543	7.543	0.000	0.000	0.000	0.000
82	A	86	ASP	-1	-0.824	-0.914	39.734	-8.118	-8.118	0.000	0.000	0.000	0.000
83	A	87	GLN	0	0.033	0.026	41.603	-0.182	-0.182	0.000	0.000	0.000	0.000
84	A	88	ARG	1	0.957	0.977	39.038	7.507	7.507	0.000	0.000	0.000	0.000
85	A	89	ARG	1	0.886	0.953	34.190	8.550	8.550	0.000	0.000	0.000	0.000
86	A	90	VAL	0	-0.003	-0.011	36.482	0.264	0.264	0.000	0.000	0.000	0.000
87	A	91	TYR	0	0.010	0.011	35.985	-0.350	-0.350	0.000	0.000	0.000	0.000
88	A	92	VAL	0	-0.018	-0.011	34.392	0.164	0.164	0.000	0.000	0.000	0.000
89	A	93	ASN	0	0.060	0.030	37.009	-0.071	-0.071	0.000	0.000	0.000	0.000
90	A	94	LEU	0	-0.018	0.000	36.176	0.041	0.041	0.000	0.000	0.000	0.000
91	A	95	THR	0	-0.014	-0.024	39.307	0.138	0.138	0.000	0.000	0.000	0.000
92	A	96	GLU	-1	-0.843	-0.937	42.442	-6.904	-6.904	0.000	0.000	0.000	0.000
93	A	97	LYS	1	0.920	0.952	43.002	7.184	7.184	0.000	0.000	0.000	0.000
94	A	98	GLY	0	-0.005	-0.014	39.913	-0.100	-0.100	0.000	0.000	0.000	0.000
95	A	99	GLN	0	0.053	0.029	39.498	-0.284	-0.284	0.000	0.000	0.000	0.000
96	A	100	GLN	0	0.036	0.028	41.080	-0.107	-0.107	0.000	0.000	0.000	0.000
97	A	101	CYS	0	-0.042	-0.017	38.419	-0.067	-0.067	0.000	0.000	0.000	0.000
98	A	102	PHE	0	0.007	-0.013	33.976	-0.160	-0.160	0.000	0.000	0.000	0.000
99	A	103	VAL	0	0.009	-0.004	37.963	-0.111	-0.111	0.000	0.000	0.000	0.000
100	A	104	SER	0	-0.026	0.006	40.526	-0.043	-0.043	0.000	0.000	0.000	0.000
101	A	105	MET	0	-0.031	-0.004	35.036	-0.070	-0.070	0.000	0.000	0.000	0.000
102	A	106	SER	0	-0.055	-0.035	36.107	-0.158	-0.158	0.000	0.000	0.000	0.000
103	A	107	GLY	0	0.115	0.060	36.798	-0.109	-0.109	0.000	0.000	0.000	0.000
104	A	108	ASP	-1	-0.880	-0.946	36.329	-8.178	-8.178	0.000	0.000	0.000	0.000
105	A	109	MET	0	-0.078	-0.039	31.700	-0.326	-0.326	0.000	0.000	0.000	0.000
106	A	110	GLU	-1	-0.824	-0.894	32.665	-9.257	-9.257	0.000	0.000	0.000	0.000
107	A	111	LYS	1	0.904	0.956	34.022	7.876	7.876	0.000	0.000	0.000	0.000
108	A	112	ASN	0	-0.046	-0.024	30.803	0.028	0.028	0.000	0.000	0.000	0.000
109	A	113	TYR	0	0.021	0.001	26.597	-0.337	-0.337	0.000	0.000	0.000	0.000
110	A	114	GLN	0	-0.028	-0.020	30.039	-0.123	-0.123	0.000	0.000	0.000	0.000
111	A	115	ARG	1	0.953	0.979	30.939	8.842	8.842	0.000	0.000	0.000	0.000
112	A	116	ILE	0	-0.049	-0.019	24.943	-0.234	-0.234	0.000	0.000	0.000	0.000
113	A	117	GLN	0	-0.016	-0.008	26.635	-0.167	-0.167	0.000	0.000	0.000	0.000
114	A	118	GLU	-1	-0.909	-0.940	28.139	-9.061	-9.061	0.000	0.000	0.000	0.000
115	A	119	ARG	1	0.906	0.963	25.301	11.010	11.010	0.000	0.000	0.000	0.000
116	A	120	PHE	0	-0.098	-0.049	19.003	-0.467	-0.467	0.000	0.000	0.000	0.000
117	A	121	GLY	0	0.022	0.005	23.917	-0.263	-0.263	0.000	0.000	0.000	0.000
118	A	122	GLU	-1	-0.873	-0.965	25.585	-10.134	-10.134	0.000	0.000	0.000	0.000
119	A	123	GLU	-1	-0.857	-0.904	25.031	-10.987	-10.987	0.000	0.000	0.000	0.000
120	A	124	LYS	1	0.960	0.974	21.037	12.031	12.031	0.000	0.000	0.000	0.000
121	A	125	LEU	0	-0.028	-0.017	21.746	-0.648	-0.648	0.000	0.000	0.000	0.000
122	A	126	ALA	0	0.018	0.014	23.531	-0.344	-0.344	0.000	0.000	0.000	0.000
123	A	127	GLN	0	-0.007	-0.027	20.622	-0.702	-0.702	0.000	0.000	0.000	0.000
124	A	128	LEU	0	-0.026	0.006	17.087	-0.676	-0.676	0.000	0.000	0.000	0.000
125	A	129	LEU	0	-0.021	-0.020	19.297	-0.665	-0.665	0.000	0.000	0.000	0.000
126	A	130	GLU	-1	-0.834	-0.908	21.809	-12.252	-12.252	0.000	0.000	0.000	0.000
127	A	131	LEU	0	0.015	0.008	16.337	-0.402	-0.402	0.000	0.000	0.000	0.000
128	A	132	LEU	0	-0.059	-0.037	15.853	-0.878	-0.878	0.000	0.000	0.000	0.000
129	A	133	ASN	0	-0.036	-0.046	18.189	-0.505	-0.505	0.000	0.000	0.000	0.000
130	A	134	GLU	-1	-0.869	-0.916	18.143	-13.509	-13.509	0.000	0.000	0.000	0.000
131	A	135	LEU	0	-0.021	-0.013	12.447	-0.506	-0.506	0.000	0.000	0.000	0.000
132	A	136	LYS	1	0.836	0.922	16.344	13.346	13.346	0.000	0.000	0.000	0.000
133	A	137	LYS	1	0.862	0.927	18.670	13.302	13.302	0.000	0.000	0.000	0.000
134	A	138	ILE	0	-0.014	0.006	12.468	0.117	0.117	0.000	0.000	0.000	0.000
135	A	139	LYS	1	0.901	0.960	16.698	15.474	15.474	0.000	0.000	0.000	0.000
136	A	140	PRO	0	0.008	0.015	16.133	1.173	1.173	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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