FMO DATABASE

FMODB ID: 66M6Z

Calculation Name: 4FIB-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FIB

Chain ID: C

ChEMBL ID:

UniProt ID: O05503

Base Structure: X-ray

Registration Date: 2023-06-20

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

DOI:

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	124
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1004426.04236
FMO2-HF: Nuclear repulsion	955714.612081
FMO2-HF: Total energy	-48711.430278
FMO2-MP2: Total energy	-48850.669077

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(C:82:MET)

Summations of interaction energy for fragment #1(C:82:MET)

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.
-37.808	-22.368	7.011	-7.651	-14.8	-0.045

Interaction energy analysis for fragmet #1(C:82:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : 0.028

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

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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	C	84	VAL	0	0.024	0.013	3.878	-0.610	1.581	-0.020	-1.239	-0.931	0.004
4	C	85	GLY	0	-0.016	-0.012	6.827	-0.139	-0.139	0.000	0.000	0.000	0.000
5	C	86	SER	0	-0.040	-0.017	2.931	-1.699	-0.023	0.705	-0.980	-1.401	-0.007
6	C	87	GLN	0	0.004	0.003	4.745	0.255	0.335	-0.001	-0.008	-0.070	0.000
7	C	88	VAL	0	0.040	0.022	3.166	-1.298	-0.465	0.291	-0.204	-0.920	0.002
8	C	89	ILE	0	-0.016	0.000	5.724	0.105	0.105	0.000	0.000	0.000	0.000
9	C	90	ILE	0	0.002	0.008	6.298	-0.154	-0.154	0.000	0.000	0.000	0.000
10	C	91	ASN	0	-0.006	-0.006	7.424	-0.055	-0.055	0.000	0.000	0.000	0.000
11	C	92	THR	0	0.018	0.007	8.974	-0.083	-0.083	0.000	0.000	0.000	0.000
12	C	93	SER	0	-0.029	-0.025	11.371	0.048	0.048	0.000	0.000	0.000	0.000
13	C	94	HIS	1	0.814	0.924	11.776	-0.493	-0.493	0.000	0.000	0.000	0.000
14	C	95	MET	0	0.055	0.020	15.735	-0.025	-0.025	0.000	0.000	0.000	0.000
15	C	96	LYS	1	0.951	0.958	16.789	-0.077	-0.077	0.000	0.000	0.000	0.000
16	C	97	GLY	0	0.015	0.012	18.009	0.020	0.020	0.000	0.000	0.000	0.000
17	C	98	MET	0	0.054	0.056	11.638	-0.009	-0.009	0.000	0.000	0.000	0.000
18	C	99	LYS	1	0.887	0.936	11.598	0.204	0.204	0.000	0.000	0.000	0.000
19	C	100	GLY	0	-0.043	-0.023	11.528	-0.021	-0.021	0.000	0.000	0.000	0.000
20	C	101	ALA	0	-0.013	0.004	12.579	-0.026	-0.026	0.000	0.000	0.000	0.000
21	C	102	GLU	-1	-0.923	-0.956	10.469	0.202	0.202	0.000	0.000	0.000	0.000
22	C	103	ALA	0	-0.047	-0.038	8.348	0.017	0.017	0.000	0.000	0.000	0.000
23	C	104	THR	0	-0.011	0.010	7.887	0.014	0.014	0.000	0.000	0.000	0.000
24	C	105	VAL	0	-0.003	0.003	3.510	-0.767	-0.225	0.048	-0.152	-0.437	0.001
25	C	106	THR	0	-0.032	-0.032	6.786	-0.388	-0.388	0.000	0.000	0.000	0.000
26	C	107	GLY	0	-0.025	-0.024	8.818	-0.272	-0.272	0.000	0.000	0.000	0.000
27	C	108	ALA	0	0.014	0.004	6.013	0.428	0.428	0.000	0.000	0.000	0.000
28	C	109	TYR	0	-0.033	-0.011	7.733	-0.149	-0.149	0.000	0.000	0.000	0.000
29	C	110	ASP	-1	-0.828	-0.884	9.608	-0.237	-0.237	0.000	0.000	0.000	0.000
30	C	111	THR	0	-0.044	-0.044	11.273	0.035	0.035	0.000	0.000	0.000	0.000
31	C	112	THR	0	-0.023	-0.006	13.902	-0.071	-0.071	0.000	0.000	0.000	0.000
32	C	113	ALA	0	-0.027	-0.011	13.212	0.056	0.056	0.000	0.000	0.000	0.000
33	C	114	TYR	0	0.005	-0.014	15.356	-0.062	-0.062	0.000	0.000	0.000	0.000
34	C	115	VAL	0	-0.079	-0.021	17.312	0.047	0.047	0.000	0.000	0.000	0.000
35	C	116	VAL	0	0.014	0.019	19.419	-0.018	-0.018	0.000	0.000	0.000	0.000
36	C	117	SER	0	0.018	-0.004	22.609	0.012	0.012	0.000	0.000	0.000	0.000
37	C	118	TYR	0	-0.017	-0.025	23.144	-0.004	-0.004	0.000	0.000	0.000	0.000
38	C	119	THR	0	0.011	0.007	27.809	0.001	0.001	0.000	0.000	0.000	0.000
39	C	120	PRO	0	-0.014	0.006	28.017	0.003	0.003	0.000	0.000	0.000	0.000
40	C	121	THR	0	0.005	-0.006	29.948	-0.007	-0.007	0.000	0.000	0.000	0.000
41	C	122	ASN	0	-0.033	-0.026	30.090	-0.007	-0.007	0.000	0.000	0.000	0.000
42	C	123	GLY	0	0.019	0.014	33.494	-0.001	-0.001	0.000	0.000	0.000	0.000
43	C	124	GLY	0	-0.044	-0.007	30.727	-0.004	-0.004	0.000	0.000	0.000	0.000
44	C	125	GLN	0	0.015	-0.008	29.457	-0.010	-0.010	0.000	0.000	0.000	0.000
45	C	126	ARG	1	0.968	0.978	29.035	-0.035	-0.035	0.000	0.000	0.000	0.000
46	C	127	VAL	0	-0.033	-0.013	23.149	-0.001	-0.001	0.000	0.000	0.000	0.000
47	C	128	ASP	-1	-0.899	-0.949	24.938	0.029	0.029	0.000	0.000	0.000	0.000
48	C	129	HIS	0	-0.021	-0.025	21.149	-0.003	-0.003	0.000	0.000	0.000	0.000
49	C	130	HIS	0	-0.042	-0.030	18.393	0.035	0.035	0.000	0.000	0.000	0.000
50	C	131	LYS	1	0.952	0.990	14.032	-0.055	-0.055	0.000	0.000	0.000	0.000
51	C	132	TRP	0	-0.008	-0.033	11.265	0.007	0.007	0.000	0.000	0.000	0.000
52	C	133	VAL	0	-0.071	-0.032	15.802	0.041	0.041	0.000	0.000	0.000	0.000
53	C	134	ILE	0	0.018	0.008	13.467	-0.016	-0.016	0.000	0.000	0.000	0.000
54	C	135	GLN	0	0.065	0.023	16.791	-0.015	-0.015	0.000	0.000	0.000	0.000
55	C	136	GLU	-1	-0.835	-0.913	16.617	0.190	0.190	0.000	0.000	0.000	0.000
56	C	137	GLU	-1	-0.841	-0.894	17.650	0.371	0.371	0.000	0.000	0.000	0.000
57	C	138	ILE	0	0.004	0.008	20.804	-0.007	-0.007	0.000	0.000	0.000	0.000
58	C	139	LYS	1	0.946	0.969	23.673	-0.100	-0.100	0.000	0.000	0.000	0.000
59	C	140	ASP	-1	-0.954	-0.985	27.058	0.072	0.072	0.000	0.000	0.000	0.000
60	C	141	ALA	0	-0.001	0.018	23.700	-0.010	-0.010	0.000	0.000	0.000	0.000
61	C	142	GLY	0	-0.014	-0.009	24.921	-0.012	-0.012	0.000	0.000	0.000	0.000
62	C	143	ASP	-1	-0.900	-0.948	21.789	0.082	0.082	0.000	0.000	0.000	0.000
63	C	144	LYS	1	0.877	0.947	23.179	-0.033	-0.033	0.000	0.000	0.000	0.000
64	C	145	THR	0	-0.011	0.009	20.572	0.015	0.015	0.000	0.000	0.000	0.000
65	C	146	LEU	0	-0.024	-0.018	22.697	-0.003	-0.003	0.000	0.000	0.000	0.000
66	C	147	GLN	0	-0.012	-0.019	23.559	-0.008	-0.008	0.000	0.000	0.000	0.000
67	C	148	PRO	0	-0.016	-0.027	23.826	0.009	0.009	0.000	0.000	0.000	0.000
68	C	149	GLY	0	-0.010	0.009	26.149	-0.007	-0.007	0.000	0.000	0.000	0.000
69	C	150	ASP	-1	-0.851	-0.910	27.286	0.020	0.020	0.000	0.000	0.000	0.000
70	C	151	GLN	0	-0.020	-0.021	28.433	0.002	0.002	0.000	0.000	0.000	0.000
71	C	152	VAL	0	0.008	0.008	25.238	0.000	0.000	0.000	0.000	0.000	0.000
72	C	153	ILE	0	-0.019	-0.008	28.346	0.001	0.001	0.000	0.000	0.000	0.000
73	C	154	LEU	0	0.014	0.020	22.955	0.008	0.008	0.000	0.000	0.000	0.000
74	C	155	GLU	-1	-0.921	-0.977	24.146	0.136	0.136	0.000	0.000	0.000	0.000
75	C	156	ALA	0	-0.009	0.004	20.451	0.012	0.012	0.000	0.000	0.000	0.000
76	C	157	SER	0	-0.043	-0.041	21.870	-0.020	-0.020	0.000	0.000	0.000	0.000
77	C	158	HIS	1	0.795	0.883	17.169	-0.361	-0.361	0.000	0.000	0.000	0.000
78	C	159	MET	0	0.037	0.030	20.261	0.018	0.018	0.000	0.000	0.000	0.000
79	C	160	LYS	1	0.960	0.957	23.222	-0.179	-0.179	0.000	0.000	0.000	0.000
80	C	161	GLY	0	0.005	0.014	26.915	-0.004	-0.004	0.000	0.000	0.000	0.000
81	C	162	MET	0	-0.003	0.031	20.080	0.000	0.000	0.000	0.000	0.000	0.000
82	C	163	LYS	1	0.960	0.979	25.965	-0.176	-0.176	0.000	0.000	0.000	0.000
83	C	164	GLY	0	-0.034	-0.021	27.059	-0.009	-0.009	0.000	0.000	0.000	0.000
84	C	165	ALA	0	-0.030	0.001	27.681	-0.012	-0.012	0.000	0.000	0.000	0.000
85	C	166	THR	0	-0.003	-0.013	28.691	0.001	0.001	0.000	0.000	0.000	0.000
86	C	167	ALA	0	-0.063	-0.042	25.708	0.000	0.000	0.000	0.000	0.000	0.000
87	C	168	GLU	-1	-0.924	-0.943	27.524	0.018	0.018	0.000	0.000	0.000	0.000
88	C	169	ILE	0	-0.038	-0.009	22.820	0.011	0.011	0.000	0.000	0.000	0.000
89	C	170	ASP	-1	-0.751	-0.863	22.588	0.027	0.027	0.000	0.000	0.000	0.000
90	C	171	SER	0	-0.084	-0.059	19.486	-0.023	-0.023	0.000	0.000	0.000	0.000
91	C	172	ALA	0	0.047	0.010	19.065	0.030	0.030	0.000	0.000	0.000	0.000
92	C	173	GLU	-1	-0.951	-0.962	12.979	-0.214	-0.214	0.000	0.000	0.000	0.000
93	C	174	LYS	1	0.947	0.979	14.171	0.249	0.249	0.000	0.000	0.000	0.000
94	C	175	THR	0	-0.004	-0.004	9.886	-0.084	-0.084	0.000	0.000	0.000	0.000
95	C	176	THR	0	0.030	0.002	6.020	-0.056	-0.056	0.000	0.000	0.000	0.000
96	C	177	VAL	0	-0.074	-0.022	7.748	0.244	0.244	0.000	0.000	0.000	0.000
97	C	178	TYR	0	0.014	-0.015	3.204	-1.423	0.300	0.284	-0.505	-1.502	-0.004
98	C	179	MET	0	-0.078	-0.026	7.402	-0.372	-0.372	0.000	0.000	0.000	0.000
99	C	180	VAL	0	-0.004	-0.002	7.269	0.357	0.357	0.000	0.000	0.000	0.000
100	C	181	ASP	-1	-0.809	-0.889	9.925	0.450	0.450	0.000	0.000	0.000	0.000
101	C	182	TYR	0	0.017	-0.013	11.978	0.043	0.043	0.000	0.000	0.000	0.000
102	C	183	THR	0	-0.020	-0.009	14.061	-0.059	-0.059	0.000	0.000	0.000	0.000
103	C	184	SER	0	0.037	0.031	16.664	-0.021	-0.021	0.000	0.000	0.000	0.000
104	C	185	THR	0	-0.004	-0.015	16.260	-0.024	-0.024	0.000	0.000	0.000	0.000
105	C	186	THR	0	-0.058	-0.036	19.042	-0.028	-0.028	0.000	0.000	0.000	0.000
106	C	187	SER	0	-0.009	-0.007	21.728	-0.011	-0.011	0.000	0.000	0.000	0.000
107	C	188	GLY	0	0.018	0.019	21.825	-0.011	-0.011	0.000	0.000	0.000	0.000
108	C	189	GLU	-1	-0.961	-0.976	20.689	0.280	0.280	0.000	0.000	0.000	0.000
109	C	190	LYS	1	0.889	0.932	18.971	-0.269	-0.269	0.000	0.000	0.000	0.000
110	C	191	VAL	0	0.045	0.025	15.988	-0.022	-0.022	0.000	0.000	0.000	0.000
111	C	192	LYS	1	0.902	0.947	15.855	-0.404	-0.404	0.000	0.000	0.000	0.000
112	C	193	ASN	0	-0.014	-0.008	13.472	0.026	0.026	0.000	0.000	0.000	0.000
113	C	194	HIS	0	0.003	0.004	11.720	-0.128	-0.128	0.000	0.000	0.000	0.000
114	C	195	LYS	1	0.935	0.980	11.910	-0.282	-0.282	0.000	0.000	0.000	0.000
115	C	196	TRP	0	-0.026	-0.046	10.925	-0.100	-0.100	0.000	0.000	0.000	0.000
116	C	197	VAL	0	-0.084	-0.036	6.249	-0.241	-0.241	0.000	0.000	0.000	0.000
117	C	198	THR	0	0.101	0.042	6.924	0.389	0.389	0.000	0.000	0.000	0.000
118	C	199	GLU	-1	-0.846	-0.942	2.331	-15.035	-11.086	2.774	-2.528	-4.196	-0.024
119	C	200	ASP	-1	-0.897	-0.939	3.986	-2.640	-2.709	-0.002	0.311	-0.241	0.000
120	C	201	GLU	-1	-0.865	-0.924	6.245	0.370	0.370	0.000	0.000	0.000	0.000
121	C	202	LEU	0	-0.042	-0.025	2.442	-0.714	-0.049	1.855	-0.481	-2.039	0.002
122	C	203	LEU	0	-0.027	-0.015	3.931	-1.330	-1.060	0.006	-0.066	-0.210	0.000
123	C	204	GLU	-1	-0.879	-0.939	2.700	-11.610	-8.067	1.072	-1.797	-2.818	-0.019
124	C	205	HIS	0	-0.022	-0.006	5.222	0.055	0.092	-0.001	-0.002	-0.035	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:82:MET)