FMO DATABASE

FMODB ID: 6619Z

Calculation Name: 4BI8-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BI8

Chain ID: B

ChEMBL ID:

UniProt ID: S4S1W3

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	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	162
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1651419.117614
FMO2-HF: Nuclear repulsion	1587672.679106
FMO2-HF: Total energy	-63746.438507
FMO2-MP2: Total energy	-63932.439975

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(B:1:MET)

Summations of interaction energy for fragment #1(B:1: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.
-4.341	-0.578	1.031	-1.936	-2.857	-0.003

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.012

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	B	3	PRO	0	0.039	0.042	2.772	-4.075	-1.209	0.863	-1.656	-2.073	-0.003
4	B	4	LEU	0	0.047	0.004	5.292	0.749	0.893	-0.001	-0.009	-0.134	0.000
5	B	5	TYR	0	-0.038	-0.048	7.163	0.033	0.033	0.000	0.000	0.000	0.000
6	B	6	ARG	1	0.886	0.915	10.479	0.779	0.779	0.000	0.000	0.000	0.000
7	B	7	GLN	0	0.034	0.042	8.804	0.187	0.187	0.000	0.000	0.000	0.000
8	B	8	LEU	0	0.032	0.020	9.732	0.144	0.144	0.000	0.000	0.000	0.000
9	B	9	LYS	1	0.875	0.919	11.583	0.805	0.805	0.000	0.000	0.000	0.000
10	B	10	SER	0	-0.068	-0.038	13.529	0.115	0.115	0.000	0.000	0.000	0.000
11	B	11	SER	0	-0.027	-0.006	13.149	0.055	0.055	0.000	0.000	0.000	0.000
12	B	12	HIS	0	-0.020	-0.007	15.197	0.025	0.025	0.000	0.000	0.000	0.000
13	B	13	TYR	0	-0.019	-0.030	17.007	0.025	0.025	0.000	0.000	0.000	0.000
14	B	14	SER	0	0.036	0.008	20.621	0.027	0.027	0.000	0.000	0.000	0.000
15	B	15	SER	0	-0.017	-0.040	22.741	0.018	0.018	0.000	0.000	0.000	0.000
16	B	16	ASP	-1	-0.820	-0.885	25.461	-0.279	-0.279	0.000	0.000	0.000	0.000
17	B	17	TYR	0	-0.020	-0.034	27.699	-0.012	-0.012	0.000	0.000	0.000	0.000
18	B	18	SER	0	-0.062	-0.041	29.980	0.008	0.008	0.000	0.000	0.000	0.000
19	B	19	SER	0	0.022	0.025	23.991	-0.009	-0.009	0.000	0.000	0.000	0.000
20	B	20	PRO	0	-0.004	-0.014	24.110	0.003	0.003	0.000	0.000	0.000	0.000
21	B	21	GLY	0	-0.011	-0.004	22.494	-0.011	-0.011	0.000	0.000	0.000	0.000
22	B	22	TYR	0	-0.073	-0.016	23.285	-0.021	-0.021	0.000	0.000	0.000	0.000
23	B	23	LEU	0	0.022	0.017	23.446	0.007	0.007	0.000	0.000	0.000	0.000
24	B	24	ALA	0	0.083	0.051	25.813	-0.006	-0.006	0.000	0.000	0.000	0.000
25	B	25	ALA	0	0.022	-0.015	26.374	-0.012	-0.012	0.000	0.000	0.000	0.000
26	B	26	GLU	-1	-0.903	-0.947	27.099	-0.201	-0.201	0.000	0.000	0.000	0.000
27	B	27	ALA	0	0.035	0.015	27.069	0.001	0.001	0.000	0.000	0.000	0.000
28	B	28	VAL	0	-0.028	-0.011	21.565	-0.016	-0.016	0.000	0.000	0.000	0.000
29	B	29	TYR	0	-0.029	-0.050	23.267	-0.019	-0.019	0.000	0.000	0.000	0.000
30	B	30	ALA	0	0.065	0.047	25.304	0.006	0.006	0.000	0.000	0.000	0.000
31	B	31	GLU	-1	-0.801	-0.856	19.506	-0.510	-0.510	0.000	0.000	0.000	0.000
32	B	32	ILE	0	-0.019	-0.006	19.618	-0.002	-0.002	0.000	0.000	0.000	0.000
33	B	33	GLY	0	-0.048	-0.042	22.527	0.022	0.022	0.000	0.000	0.000	0.000
34	B	34	TYR	0	-0.066	-0.063	23.814	0.035	0.035	0.000	0.000	0.000	0.000
35	B	35	GLU	-1	-0.798	-0.877	27.714	-0.156	-0.156	0.000	0.000	0.000	0.000
36	B	36	LEU	0	0.020	-0.002	29.243	0.003	0.003	0.000	0.000	0.000	0.000
37	B	37	ASP	-1	-0.755	-0.870	30.844	-0.136	-0.136	0.000	0.000	0.000	0.000
38	B	38	THR	0	-0.063	-0.045	32.598	0.011	0.011	0.000	0.000	0.000	0.000
39	B	39	LEU	0	-0.052	-0.026	26.889	0.006	0.006	0.000	0.000	0.000	0.000
40	B	40	LEU	0	-0.028	-0.019	31.243	0.005	0.005	0.000	0.000	0.000	0.000
41	B	41	LYS	1	0.837	0.905	33.333	0.133	0.133	0.000	0.000	0.000	0.000
42	B	42	GLN	0	-0.058	-0.010	30.630	0.004	0.004	0.000	0.000	0.000	0.000
43	B	43	ASN	0	-0.014	-0.019	30.849	0.001	0.001	0.000	0.000	0.000	0.000
44	B	44	PRO	0	0.115	0.052	31.751	-0.013	-0.013	0.000	0.000	0.000	0.000
45	B	45	GLY	0	0.033	0.024	29.880	-0.011	-0.011	0.000	0.000	0.000	0.000
46	B	46	TYR	0	-0.049	-0.020	25.532	-0.013	-0.013	0.000	0.000	0.000	0.000
47	B	47	ALA	0	0.048	0.034	27.444	-0.021	-0.021	0.000	0.000	0.000	0.000
48	B	48	ASN	0	-0.043	-0.007	26.541	-0.004	-0.004	0.000	0.000	0.000	0.000
49	B	49	THR	0	0.050	0.027	23.433	-0.015	-0.015	0.000	0.000	0.000	0.000
50	B	50	CYS	0	-0.027	0.013	21.141	-0.031	-0.031	0.000	0.000	0.000	0.000
51	B	51	ALA	0	0.065	0.028	18.279	-0.063	-0.063	0.000	0.000	0.000	0.000
52	B	52	VAL	0	0.007	0.019	17.595	-0.048	-0.048	0.000	0.000	0.000	0.000
53	B	53	ARG	1	0.807	0.875	17.935	0.363	0.363	0.000	0.000	0.000	0.000
54	B	54	MET	0	-0.015	0.003	13.733	-0.141	-0.141	0.000	0.000	0.000	0.000
55	B	55	SER	0	-0.012	-0.016	13.442	-0.127	-0.127	0.000	0.000	0.000	0.000
56	B	56	LEU	0	-0.016	-0.006	13.101	-0.095	-0.095	0.000	0.000	0.000	0.000
57	B	57	ALA	0	0.039	0.027	13.244	-0.071	-0.071	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.019	-0.001	8.504	-0.279	-0.279	0.000	0.000	0.000	0.000
59	B	59	LEU	0	-0.025	-0.009	8.701	-0.292	-0.292	0.000	0.000	0.000	0.000
60	B	60	LYS	1	0.804	0.892	10.279	0.614	0.614	0.000	0.000	0.000	0.000
61	B	61	THR	0	-0.061	-0.038	7.607	-0.157	-0.157	0.000	0.000	0.000	0.000
62	B	62	GLY	0	-0.012	0.004	6.043	-1.050	-1.050	0.000	0.000	0.000	0.000
63	B	63	ILE	0	-0.026	-0.012	4.177	-0.329	-0.187	-0.001	-0.020	-0.120	0.000
64	B	64	SER	0	-0.064	-0.026	5.870	0.601	0.601	0.000	0.000	0.000	0.000
65	B	65	PHE	0	-0.036	-0.027	8.026	0.057	0.057	0.000	0.000	0.000	0.000
66	B	66	LYS	1	0.958	0.979	11.170	-0.086	-0.086	0.000	0.000	0.000	0.000
67	B	67	GLY	0	0.041	0.027	14.889	-0.037	-0.037	0.000	0.000	0.000	0.000
68	B	68	ARG	1	0.843	0.884	17.428	0.203	0.203	0.000	0.000	0.000	0.000
69	B	69	LEU	0	-0.004	0.010	20.523	0.020	0.020	0.000	0.000	0.000	0.000
70	B	70	PRO	0	0.029	0.033	20.314	-0.035	-0.035	0.000	0.000	0.000	0.000
71	B	71	ILE	0	0.030	0.032	16.913	0.001	0.001	0.000	0.000	0.000	0.000
72	B	72	LYS	1	0.921	0.967	20.995	0.181	0.181	0.000	0.000	0.000	0.000
73	B	73	LYS	1	0.859	0.922	23.068	0.265	0.265	0.000	0.000	0.000	0.000
74	B	74	GLY	0	0.065	0.035	21.564	-0.025	-0.025	0.000	0.000	0.000	0.000
75	B	75	ALA	0	0.015	0.001	17.113	0.024	0.024	0.000	0.000	0.000	0.000
76	B	76	TYR	0	0.047	0.018	12.630	0.020	0.020	0.000	0.000	0.000	0.000
77	B	77	LYS	1	0.964	0.990	16.983	0.181	0.181	0.000	0.000	0.000	0.000
78	B	78	GLY	0	-0.014	0.004	19.037	0.009	0.009	0.000	0.000	0.000	0.000
79	B	79	LYS	1	0.919	0.970	12.086	0.268	0.268	0.000	0.000	0.000	0.000
80	B	80	THR	0	0.007	0.002	15.586	0.040	0.040	0.000	0.000	0.000	0.000
81	B	81	ILE	0	0.014	-0.002	15.649	-0.068	-0.068	0.000	0.000	0.000	0.000
82	B	82	GLU	-1	-0.751	-0.863	16.717	-0.154	-0.154	0.000	0.000	0.000	0.000
83	B	83	PRO	0	-0.013	-0.009	18.328	-0.035	-0.035	0.000	0.000	0.000	0.000
84	B	84	GLY	0	0.028	0.021	20.975	0.007	0.007	0.000	0.000	0.000	0.000
85	B	85	ALA	0	0.028	0.002	19.639	-0.014	-0.014	0.000	0.000	0.000	0.000
86	B	86	LYS	1	0.898	0.941	19.060	0.103	0.103	0.000	0.000	0.000	0.000
87	B	87	LEU	0	0.010	0.010	19.432	0.005	0.005	0.000	0.000	0.000	0.000
88	B	88	LEU	0	0.013	0.008	13.215	0.023	0.023	0.000	0.000	0.000	0.000
89	B	89	ALA	0	0.028	0.018	14.733	-0.033	-0.033	0.000	0.000	0.000	0.000
90	B	90	ASP	-1	-0.765	-0.884	15.608	-0.081	-0.081	0.000	0.000	0.000	0.000
91	B	91	GLN	0	-0.027	-0.024	13.433	0.082	0.082	0.000	0.000	0.000	0.000
92	B	92	LEU	0	-0.004	0.007	9.681	0.063	0.063	0.000	0.000	0.000	0.000
93	B	93	HIS	0	0.016	0.047	11.181	0.033	0.033	0.000	0.000	0.000	0.000
94	B	94	ARG	1	0.835	0.896	13.409	0.090	0.090	0.000	0.000	0.000	0.000
95	B	95	SER	0	-0.066	-0.031	11.808	0.091	0.091	0.000	0.000	0.000	0.000
96	B	96	SER	0	0.009	-0.005	7.948	-0.156	-0.156	0.000	0.000	0.000	0.000
97	B	97	SER	0	0.014	0.009	2.813	-0.238	0.321	0.171	-0.241	-0.489	0.000
98	B	98	PHE	0	0.010	-0.019	4.679	-0.406	-0.354	-0.001	-0.010	-0.041	0.000
99	B	99	GLY	0	-0.018	0.006	7.161	0.139	0.139	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.958	0.972	9.359	-0.486	-0.486	0.000	0.000	0.000	0.000
101	B	101	ALA	0	-0.014	0.003	13.088	-0.026	-0.026	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.862	0.917	14.166	0.273	0.273	0.000	0.000	0.000	0.000
103	B	103	ILE	0	0.000	-0.006	17.411	-0.042	-0.042	0.000	0.000	0.000	0.000
104	B	104	PHE	0	0.000	0.005	19.293	0.023	0.023	0.000	0.000	0.000	0.000
105	B	105	PHE	0	0.043	0.003	23.811	-0.012	-0.012	0.000	0.000	0.000	0.000
106	B	106	ASN	0	0.004	0.003	27.224	-0.002	-0.002	0.000	0.000	0.000	0.000
107	B	107	ALA	0	0.063	0.027	27.056	-0.008	-0.008	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.090	0.045	26.962	-0.012	-0.012	0.000	0.000	0.000	0.000
109	B	109	ASP	-1	-0.823	-0.892	25.759	-0.092	-0.092	0.000	0.000	0.000	0.000
110	B	110	ALA	0	-0.029	-0.022	22.978	-0.007	-0.007	0.000	0.000	0.000	0.000
111	B	111	GLU	-1	-0.919	-0.957	22.388	-0.210	-0.210	0.000	0.000	0.000	0.000
112	B	112	LYS	1	0.846	0.921	23.552	0.087	0.087	0.000	0.000	0.000	0.000
113	B	113	GLY	0	-0.047	-0.022	21.543	0.003	0.003	0.000	0.000	0.000	0.000
114	B	114	ILE	0	-0.032	-0.011	17.652	-0.011	-0.011	0.000	0.000	0.000	0.000
115	B	115	GLY	0	0.025	0.028	18.598	-0.022	-0.022	0.000	0.000	0.000	0.000
116	B	116	ASN	0	0.000	-0.007	18.984	-0.019	-0.019	0.000	0.000	0.000	0.000
117	B	117	LYS	1	0.793	0.899	14.465	0.227	0.227	0.000	0.000	0.000	0.000
118	B	118	LYS	1	0.988	1.001	11.810	0.869	0.869	0.000	0.000	0.000	0.000
119	B	119	GLY	0	-0.022	-0.018	11.932	-0.076	-0.076	0.000	0.000	0.000	0.000
120	B	120	VAL	0	0.018	0.022	11.915	0.034	0.034	0.000	0.000	0.000	0.000
121	B	121	VAL	0	-0.002	0.003	14.212	0.073	0.073	0.000	0.000	0.000	0.000
122	B	122	PHE	0	-0.007	-0.022	17.694	-0.014	-0.014	0.000	0.000	0.000	0.000
123	B	123	PHE	0	0.026	0.020	19.642	0.026	0.026	0.000	0.000	0.000	0.000
124	B	124	ASN	0	-0.035	-0.049	23.076	-0.004	-0.004	0.000	0.000	0.000	0.000
125	B	125	LYS	1	0.869	0.914	24.680	0.132	0.132	0.000	0.000	0.000	0.000
126	B	126	ILE	0	0.022	0.019	25.889	0.007	0.007	0.000	0.000	0.000	0.000
127	B	127	THR	0	-0.013	-0.009	29.679	0.009	0.009	0.000	0.000	0.000	0.000
128	B	128	ASN	0	-0.025	-0.018	33.480	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	129	TYR	0	-0.009	0.003	27.060	-0.005	-0.005	0.000	0.000	0.000	0.000
130	B	130	ASP	-1	-0.878	-0.920	31.212	-0.111	-0.111	0.000	0.000	0.000	0.000
131	B	131	GLY	0	-0.003	-0.013	27.290	-0.003	-0.003	0.000	0.000	0.000	0.000
132	B	132	GLY	0	-0.019	-0.016	24.176	0.008	0.008	0.000	0.000	0.000	0.000
133	B	133	HIS	0	-0.024	-0.022	22.792	0.013	0.013	0.000	0.000	0.000	0.000
134	B	134	ILE	0	-0.014	-0.008	14.983	0.007	0.007	0.000	0.000	0.000	0.000
135	B	135	ASP	-1	-0.732	-0.863	18.295	-0.519	-0.519	0.000	0.000	0.000	0.000
136	B	136	LEU	0	-0.049	-0.017	13.600	-0.070	-0.070	0.000	0.000	0.000	0.000
137	B	137	ILE	0	0.025	0.006	16.230	0.072	0.072	0.000	0.000	0.000	0.000
138	B	138	GLU	-1	-0.750	-0.848	16.281	-0.759	-0.759	0.000	0.000	0.000	0.000
139	B	139	PRO	0	-0.003	0.015	17.877	0.032	0.032	0.000	0.000	0.000	0.000
140	B	140	GLU	-1	-0.929	-0.973	20.993	-0.368	-0.368	0.000	0.000	0.000	0.000
141	B	141	ASN	0	-0.004	-0.003	23.910	0.030	0.030	0.000	0.000	0.000	0.000
142	B	142	SER	0	-0.034	-0.020	25.118	-0.005	-0.005	0.000	0.000	0.000	0.000
143	B	143	LEU	0	0.015	0.018	25.963	0.016	0.016	0.000	0.000	0.000	0.000
144	B	144	LEU	0	-0.009	-0.001	20.189	-0.030	-0.030	0.000	0.000	0.000	0.000
145	B	145	THR	0	0.035	0.021	21.976	0.019	0.019	0.000	0.000	0.000	0.000
146	B	146	CYS	0	-0.088	-0.045	20.729	-0.068	-0.068	0.000	0.000	0.000	0.000
147	B	147	HIS	0	-0.049	-0.024	19.079	0.052	0.052	0.000	0.000	0.000	0.000
148	B	148	SER	0	-0.012	0.011	21.202	0.025	0.025	0.000	0.000	0.000	0.000
149	B	149	HIS	0	0.047	0.014	23.728	0.039	0.039	0.000	0.000	0.000	0.000
150	B	151	TYR	0	0.021	0.008	25.235	0.027	0.027	0.000	0.000	0.000	0.000
151	B	152	PHE	0	0.111	0.028	22.914	0.006	0.006	0.000	0.000	0.000	0.000
152	B	153	ASN	0	0.004	0.013	27.615	0.004	0.004	0.000	0.000	0.000	0.000
153	B	154	CYS	0	-0.085	-0.041	26.694	-0.002	-0.002	0.000	0.000	0.000	0.000
154	B	155	LYS	1	0.947	0.983	28.404	0.109	0.109	0.000	0.000	0.000	0.000
155	B	156	GLU	-1	-0.812	-0.882	23.991	-0.099	-0.099	0.000	0.000	0.000	0.000
156	B	157	VAL	0	-0.009	0.006	20.934	-0.022	-0.022	0.000	0.000	0.000	0.000
157	B	158	TRP	0	-0.091	-0.053	17.210	0.014	0.014	0.000	0.000	0.000	0.000
158	B	159	PHE	0	0.019	0.004	14.475	-0.044	-0.044	0.000	0.000	0.000	0.000
159	B	160	TRP	0	-0.034	-0.013	10.850	0.016	0.016	0.000	0.000	0.000	0.000
160	B	161	GLU	-1	-0.815	-0.905	10.779	-0.456	-0.456	0.000	0.000	0.000	0.000
161	B	162	LEU	0	-0.021	-0.021	7.532	-0.106	-0.106	0.000	0.000	0.000	0.000
162	B	163	SER	0	0.030	0.023	6.945	0.021	0.021	0.000	0.000	0.000	0.000

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