FMO DATABASE

FMODB ID: G59R1

Calculation Name: 4BHC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BHC

Chain ID: A

ChEMBL ID:

UniProt ID: P9WJW5

Base Structure: X-ray

Registration Date: 2023-09-24

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	165
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1519779.365821
FMO2-HF: Nuclear repulsion	1457941.259713
FMO2-HF: Total energy	-61838.106108
FMO2-MP2: Total energy	-62020.783093

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:1:MET)

Summations of interaction energy for fragment #1(A: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.
-10.088	-3.76	3.323	-3.872	-5.779	-0.018

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : 0.001

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	3	HIS	1	0.760	0.876	3.579	1.866	4.337	0.046	-1.230	-1.287	0.002
4	A	4	TYR	0	0.025	-0.003	5.608	-0.380	-0.380	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.859	0.942	9.274	0.392	0.392	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.006	-0.004	12.720	-0.094	-0.094	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.008	0.008	16.168	0.043	0.043	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.861	-0.936	19.627	-0.141	-0.141	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.032	-0.033	23.127	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.031	0.011	25.526	0.005	0.005	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.070	-0.030	24.538	0.004	0.004	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.004	0.007	24.581	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.032	0.002	20.043	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.002	0.016	19.268	-0.031	-0.031	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.043	-0.030	12.757	0.021	0.021	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.003	0.005	13.799	-0.041	-0.041	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.031	-0.007	8.589	0.058	0.058	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.068	0.059	8.317	0.162	0.162	0.000	0.000	0.000	0.000
19	A	19	HIS	0	-0.007	-0.008	5.082	-1.034	-1.034	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.000	-0.001	6.164	0.610	0.610	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.050	-0.055	8.077	0.102	0.102	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.005	0.025	10.213	0.114	0.114	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.015	-0.001	10.576	-0.242	-0.242	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.008	-0.041	9.335	-0.068	-0.068	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.055	-0.033	10.875	-0.062	-0.062	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.026	0.014	13.468	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	ARG	0	0.088	0.057	16.364	0.052	0.052	0.000	0.000	0.000	0.000
28	A	28	MET	0	-0.007	0.042	17.624	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.029	0.002	13.491	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.857	-0.913	17.756	-0.143	-0.143	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.102	-0.067	20.002	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.094	-0.040	18.841	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	33	TYR	0	0.002	-0.010	14.593	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.816	-0.888	11.232	-0.843	-0.843	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.000	0.004	11.353	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.017	-0.034	7.878	-0.120	-0.120	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.021	0.020	6.505	-0.357	-0.357	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.098	-0.059	7.075	0.103	0.103	0.000	0.000	0.000	0.000
39	A	39	HIS	0	-0.049	-0.015	3.019	-1.026	-0.417	0.127	-0.096	-0.640	0.000
40	A	40	TRP	0	0.004	0.001	2.463	-4.417	-2.534	1.605	-1.583	-1.906	-0.022
41	A	41	THR	0	0.026	-0.005	2.881	-3.310	-1.980	1.543	-0.919	-1.953	0.002
42	A	42	PRO	0	-0.005	-0.002	5.081	-1.158	-1.123	0.002	-0.044	0.007	0.000
43	A	43	ASP	-1	-0.796	-0.895	8.074	0.161	0.161	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.011	-0.014	10.034	-0.153	-0.153	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.007	0.010	12.689	-0.025	-0.025	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.033	-0.003	10.075	-0.049	-0.049	0.000	0.000	0.000	0.000
47	A	47	PHE	0	-0.002	-0.009	9.088	0.091	0.091	0.000	0.000	0.000	0.000
48	A	48	SER	0	0.034	0.021	14.273	0.034	0.034	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.063	0.042	17.493	0.015	0.015	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.016	0.006	17.153	0.012	0.012	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.026	-0.014	17.037	0.012	0.012	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.893	-0.948	19.763	-0.138	-0.138	0.000	0.000	0.000	0.000
53	A	53	GLN	0	0.008	-0.008	21.735	0.014	0.014	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.018	-0.011	19.526	0.008	0.008	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.027	-0.016	22.887	0.010	0.010	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.065	0.040	25.672	0.010	0.010	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.084	-0.068	26.353	0.005	0.005	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.040	-0.050	24.154	0.006	0.006	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.010	0.013	29.103	0.010	0.010	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.048	-0.019	31.477	0.009	0.009	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.949	-0.974	31.213	-0.103	-0.103	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.057	-0.018	26.185	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.037	-0.050	30.567	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.902	-0.932	28.159	-0.170	-0.170	0.000	0.000	0.000	0.000
65	A	65	PHE	0	-0.036	-0.026	22.910	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.922	-0.949	22.660	-0.266	-0.266	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.001	-0.009	17.230	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.844	-0.881	13.626	-0.634	-0.634	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.016	-0.021	15.002	-0.076	-0.076	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.822	-0.889	11.005	-1.134	-1.134	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.019	0.017	13.661	-0.080	-0.080	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.840	0.891	8.187	1.517	1.517	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.030	0.014	15.691	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.028	-0.036	18.582	0.027	0.027	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.849	-0.936	21.789	-0.268	-0.268	0.000	0.000	0.000	0.000
76	A	76	PHE	0	0.011	-0.002	24.023	0.003	0.003	0.000	0.000	0.000	0.000
77	A	77	GLN	0	0.032	0.039	20.581	0.009	0.009	0.000	0.000	0.000	0.000
78	A	78	GLN	0	0.008	-0.001	17.930	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.847	0.919	22.397	0.225	0.225	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.009	0.005	26.061	0.015	0.015	0.000	0.000	0.000	0.000
81	A	81	TRP	0	-0.020	-0.021	18.533	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.942	0.964	24.304	0.252	0.252	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.015	0.023	25.356	0.019	0.019	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.014	0.003	24.955	0.014	0.014	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.007	-0.008	22.161	0.011	0.011	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.078	-0.037	26.816	0.014	0.014	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.046	-0.006	30.276	0.017	0.017	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.048	0.037	30.961	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	89	TYR	0	0.032	0.015	30.827	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.004	0.002	33.012	0.010	0.010	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.872	-0.905	35.104	-0.133	-0.133	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.059	-0.045	34.522	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.821	0.901	34.222	0.158	0.158	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.026	-0.049	35.658	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.047	-0.059	30.204	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.025	-0.011	34.820	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.744	-0.839	36.933	-0.141	-0.141	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.013	0.012	30.510	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.029	-0.014	33.322	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.845	-0.943	34.716	-0.133	-0.133	0.000	0.000	0.000	0.000
101	A	101	GLN	0	-0.046	-0.019	31.714	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.051	-0.019	29.645	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.003	0.004	32.490	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.045	-0.020	33.864	0.004	0.004	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.070	0.038	35.784	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.019	0.013	38.893	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.029	-0.012	33.751	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.023	0.007	33.733	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.945	0.957	33.481	0.128	0.128	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.033	0.026	30.588	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.042	0.024	29.102	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.004	0.001	28.722	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.026	-0.017	27.444	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.010	0.014	24.716	-0.022	-0.022	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.025	-0.024	23.960	-0.041	-0.041	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.056	-0.025	24.463	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	117	HIS	0	-0.070	-0.047	20.225	-0.017	-0.017	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.010	-0.014	19.570	-0.074	-0.074	0.000	0.000	0.000	0.000
119	A	119	PRO	0	-0.005	0.018	15.125	0.012	0.012	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.023	0.009	15.327	-0.038	-0.038	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.016	0.004	18.166	0.048	0.048	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.005	0.007	21.141	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.037	0.006	19.257	0.018	0.018	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.011	0.017	20.797	0.018	0.018	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.011	0.014	23.325	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	CYS	0	-0.043	-0.015	23.605	0.019	0.019	0.000	0.000	0.000	0.000
127	A	127	HIS	0	-0.042	-0.033	26.448	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.798	0.881	29.015	0.220	0.220	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.020	0.009	30.442	0.008	0.008	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.001	0.019	32.405	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.009	-0.001	35.241	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.053	0.009	37.628	0.004	0.004	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.040	-0.014	40.598	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.038	0.017	39.881	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.895	0.950	37.508	0.107	0.107	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.053	0.041	32.960	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.008	-0.018	30.855	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.061	0.019	27.860	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	139	TYR	0	0.022	0.017	26.235	0.011	0.011	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.089	0.048	24.812	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.037	0.021	25.832	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.013	0.000	26.853	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.034	-0.017	27.526	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	ASN	0	0.046	0.013	30.982	0.008	0.008	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.861	0.932	21.622	0.261	0.261	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.899	0.952	27.612	0.224	0.224	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.859	0.932	29.894	0.130	0.130	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.079	0.042	30.752	0.004	0.004	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.008	0.017	26.148	0.004	0.004	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.028	-0.019	30.718	0.005	0.005	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.968	-0.999	33.776	-0.112	-0.112	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.007	0.023	30.682	0.007	0.007	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.688	-0.780	30.274	-0.185	-0.185	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.919	0.952	34.600	0.111	0.111	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.112	-0.064	36.880	0.007	0.007	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.911	0.957	34.967	0.135	0.135	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.033	0.024	38.696	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	PRO	0	-0.029	-0.033	40.718	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.003	0.005	39.384	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.848	-0.895	40.993	-0.065	-0.065	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.009	-0.016	44.009	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.003	-0.017	47.014	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.064	-0.031	45.633	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	PHE	0	-0.090	-0.043	47.463	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.977	-0.972	51.712	-0.046	-0.046	0.000	0.000	0.000	0.000

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