FMO DATABASE

FMODB ID: JL3R9

Calculation Name: 3HBW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HBW

Chain ID: A

ChEMBL ID:

UniProt ID: Q92913

Base Structure: X-ray

Registration Date: 2023-06-21

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	149
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1500337.363682
FMO2-HF: Nuclear repulsion	1440731.060948
FMO2-HF: Total energy	-59606.302733
FMO2-MP2: Total energy	-59780.757884

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:64:PRO)

Summations of interaction energy for fragment #1(A:64:PRO)

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.
-5.782	-13.015	24.84	-8.334	-9.274	-0.028

Interaction energy analysis for fragmet #1(A:64:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.038

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	66	LEU	0	0.010	0.033	3.809	-3.275	-0.077	-0.028	-1.614	-1.556	0.000
4	A	67	LYS	1	0.962	0.959	6.044	-1.259	-1.259	0.000	0.000	0.000	0.000
5	A	68	GLY	0	0.009	-0.008	9.729	-0.024	-0.024	0.000	0.000	0.000	0.000
6	A	69	ILE	0	-0.069	-0.030	11.498	-0.058	-0.058	0.000	0.000	0.000	0.000
7	A	70	VAL	0	0.036	0.033	14.826	-0.012	-0.012	0.000	0.000	0.000	0.000
8	A	71	THR	0	0.004	-0.026	16.533	-0.018	-0.018	0.000	0.000	0.000	0.000
9	A	72	LYS	1	0.939	0.995	19.776	-0.122	-0.122	0.000	0.000	0.000	0.000
10	A	73	LEU	0	-0.005	-0.005	20.010	0.010	0.010	0.000	0.000	0.000	0.000
11	A	74	TYR	0	0.029	0.023	23.956	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	75	SER	0	0.050	0.039	27.704	0.000	0.000	0.000	0.000	0.000	0.000
13	A	76	ARG	1	0.837	0.911	29.361	-0.077	-0.077	0.000	0.000	0.000	0.000
14	A	77	GLN	0	-0.128	-0.080	32.105	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	78	GLY	0	-0.013	0.002	33.144	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	79	TYR	0	-0.025	0.019	31.476	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	80	HIS	0	-0.027	-0.011	27.065	0.012	0.012	0.000	0.000	0.000	0.000
18	A	81	LEU	0	-0.018	-0.007	22.234	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	82	GLN	0	-0.014	-0.030	24.821	0.013	0.013	0.000	0.000	0.000	0.000
20	A	83	LEU	0	-0.032	-0.003	19.776	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	84	GLN	0	0.013	0.006	23.299	0.006	0.006	0.000	0.000	0.000	0.000
22	A	85	ALA	0	-0.006	-0.022	23.870	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	86	ASP	-1	-0.850	-0.884	24.742	0.032	0.032	0.000	0.000	0.000	0.000
24	A	87	GLY	0	-0.001	-0.008	23.853	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	88	THR	0	-0.080	-0.061	24.893	0.002	0.002	0.000	0.000	0.000	0.000
26	A	89	ILE	0	-0.053	-0.037	23.089	0.008	0.008	0.000	0.000	0.000	0.000
27	A	90	ASP	-1	-0.868	-0.925	26.630	0.053	0.053	0.000	0.000	0.000	0.000
28	A	91	GLY	0	0.017	0.000	27.957	0.010	0.010	0.000	0.000	0.000	0.000
29	A	92	THR	0	0.061	0.034	29.009	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	93	LYS	1	0.950	0.950	31.361	-0.046	-0.046	0.000	0.000	0.000	0.000
31	A	94	ASP	-1	-0.887	-0.926	31.366	0.069	0.069	0.000	0.000	0.000	0.000
32	A	95	GLU	-1	-0.903	-0.959	28.831	0.108	0.108	0.000	0.000	0.000	0.000
33	A	96	ASP	-1	-0.901	-0.951	28.192	0.094	0.094	0.000	0.000	0.000	0.000
34	A	97	SER	0	-0.008	0.013	27.765	0.002	0.002	0.000	0.000	0.000	0.000
35	A	98	THR	0	0.004	-0.010	23.616	0.008	0.008	0.000	0.000	0.000	0.000
36	A	99	TYR	0	-0.012	-0.013	22.695	0.012	0.012	0.000	0.000	0.000	0.000
37	A	100	THR	0	-0.011	-0.004	23.529	0.006	0.006	0.000	0.000	0.000	0.000
38	A	101	LEU	0	-0.049	-0.015	19.520	0.016	0.016	0.000	0.000	0.000	0.000
39	A	102	PHE	0	0.011	0.000	17.465	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	103	ASN	0	-0.029	-0.010	12.068	0.034	0.034	0.000	0.000	0.000	0.000
41	A	104	LEU	0	-0.008	-0.006	14.003	-0.023	-0.023	0.000	0.000	0.000	0.000
42	A	105	ILE	0	-0.019	-0.015	7.340	0.081	0.081	0.000	0.000	0.000	0.000
43	A	106	PRO	0	-0.005	0.006	8.624	-0.126	-0.126	0.000	0.000	0.000	0.000
44	A	107	VAL	0	0.050	0.010	7.388	0.276	0.276	0.000	0.000	0.000	0.000
45	A	108	GLY	0	0.025	-0.001	8.873	-0.190	-0.190	0.000	0.000	0.000	0.000
46	A	109	LEU	0	-0.009	-0.010	11.414	0.077	0.077	0.000	0.000	0.000	0.000
47	A	110	ARG	1	0.885	0.944	14.469	-0.313	-0.313	0.000	0.000	0.000	0.000
48	A	111	VAL	0	0.006	0.022	13.005	-0.060	-0.060	0.000	0.000	0.000	0.000
49	A	112	VAL	0	-0.036	-0.011	12.200	0.083	0.083	0.000	0.000	0.000	0.000
50	A	113	ALA	0	0.038	0.032	10.913	-0.078	-0.078	0.000	0.000	0.000	0.000
51	A	114	ILE	0	-0.005	-0.013	12.727	0.059	0.059	0.000	0.000	0.000	0.000
52	A	115	GLN	0	-0.006	-0.008	11.415	0.028	0.028	0.000	0.000	0.000	0.000
53	A	116	GLY	0	0.066	0.049	15.192	0.025	0.025	0.000	0.000	0.000	0.000
54	A	117	VAL	0	-0.065	-0.041	15.688	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	118	GLN	0	-0.017	-0.011	16.908	0.000	0.000	0.000	0.000	0.000	0.000
56	A	119	THR	0	0.057	0.029	19.346	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	120	LYS	1	0.915	0.964	11.912	-0.197	-0.197	0.000	0.000	0.000	0.000
58	A	121	LEU	0	0.057	0.051	14.815	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	122	TYR	0	-0.020	-0.022	9.581	0.015	0.015	0.000	0.000	0.000	0.000
60	A	123	LEU	0	0.016	0.016	16.322	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	124	ALA	0	0.026	0.002	17.689	0.006	0.006	0.000	0.000	0.000	0.000
62	A	125	MET	0	-0.057	-0.005	19.851	0.002	0.002	0.000	0.000	0.000	0.000
63	A	126	ASN	0	0.129	0.076	22.437	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	127	SER	0	0.045	0.000	24.663	0.008	0.008	0.000	0.000	0.000	0.000
65	A	128	GLU	-1	-0.940	-0.960	26.948	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	129	GLY	0	-0.041	-0.034	27.476	0.004	0.004	0.000	0.000	0.000	0.000
67	A	130	TYR	0	-0.016	-0.017	27.958	0.008	0.008	0.000	0.000	0.000	0.000
68	A	131	LEU	0	-0.012	-0.011	23.930	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	132	TYR	0	-0.051	-0.064	20.939	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	133	THR	0	0.042	0.015	20.705	0.009	0.009	0.000	0.000	0.000	0.000
71	A	134	SER	0	-0.047	-0.044	16.745	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	135	GLU	-1	-0.887	-0.948	16.888	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	136	LEU	0	-0.017	0.001	13.945	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	137	PHE	0	0.025	0.019	9.319	0.057	0.057	0.000	0.000	0.000	0.000
75	A	138	THR	0	0.111	0.034	12.593	-0.057	-0.057	0.000	0.000	0.000	0.000
76	A	139	PRO	0	0.025	-0.006	14.530	0.038	0.038	0.000	0.000	0.000	0.000
77	A	140	GLU	-1	-0.804	-0.840	16.008	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	141	CYS	0	-0.037	0.015	14.154	0.018	0.018	0.000	0.000	0.000	0.000
79	A	142	LYS	1	0.893	0.966	11.279	0.143	0.143	0.000	0.000	0.000	0.000
80	A	143	PHE	0	-0.016	-0.006	15.158	-0.021	-0.021	0.000	0.000	0.000	0.000
81	A	144	LYS	1	0.951	0.976	16.578	-0.059	-0.059	0.000	0.000	0.000	0.000
82	A	145	GLU	-1	-0.846	-0.928	16.719	0.294	0.294	0.000	0.000	0.000	0.000
83	A	146	SER	0	-0.103	-0.066	19.460	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	147	VAL	0	0.039	0.029	22.881	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	148	PHE	0	-0.054	-0.054	25.002	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	149	GLU	-1	-0.858	-0.947	28.535	0.076	0.076	0.000	0.000	0.000	0.000
87	A	150	ASN	0	-0.020	0.001	29.019	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	151	TYR	0	0.022	0.006	27.780	0.011	0.011	0.000	0.000	0.000	0.000
89	A	152	TYR	0	0.003	0.008	27.000	0.007	0.007	0.000	0.000	0.000	0.000
90	A	153	VAL	0	-0.021	0.007	21.917	0.004	0.004	0.000	0.000	0.000	0.000
91	A	154	THR	0	-0.066	-0.030	23.732	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	155	TYR	0	0.096	0.032	18.391	0.002	0.002	0.000	0.000	0.000	0.000
93	A	156	SER	0	-0.055	-0.035	21.137	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	157	SER	0	0.075	0.048	20.439	0.008	0.008	0.000	0.000	0.000	0.000
95	A	158	MET	0	0.005	-0.002	16.422	0.009	0.009	0.000	0.000	0.000	0.000
96	A	159	ILE	0	-0.020	-0.011	19.188	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	160	TYR	0	-0.073	-0.036	21.885	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	161	ARG	1	0.868	0.924	22.923	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	162	GLN	0	-0.029	-0.001	27.985	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	163	GLN	0	0.084	0.034	31.652	0.003	0.003	0.000	0.000	0.000	0.000
101	A	164	GLN	0	0.011	0.015	33.260	0.001	0.001	0.000	0.000	0.000	0.000
102	A	165	SER	0	0.020	0.004	34.498	0.000	0.000	0.000	0.000	0.000	0.000
103	A	166	GLY	0	0.065	0.045	30.751	0.002	0.002	0.000	0.000	0.000	0.000
104	A	167	ARG	1	0.785	0.877	29.502	-0.027	-0.027	0.000	0.000	0.000	0.000
105	A	168	GLY	0	0.023	0.011	26.891	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	169	TRP	0	-0.044	-0.027	25.881	0.002	0.002	0.000	0.000	0.000	0.000
107	A	170	TYR	0	-0.041	-0.041	24.987	0.007	0.007	0.000	0.000	0.000	0.000
108	A	171	LEU	0	0.082	0.061	21.803	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	172	GLY	0	-0.013	-0.029	25.125	0.004	0.004	0.000	0.000	0.000	0.000
110	A	173	LEU	0	0.024	0.035	28.204	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	174	ASN	0	0.025	-0.005	30.779	0.004	0.004	0.000	0.000	0.000	0.000
112	A	175	LYS	1	0.924	0.932	34.514	-0.039	-0.039	0.000	0.000	0.000	0.000
113	A	176	GLU	-1	-0.908	-0.942	36.808	0.039	0.039	0.000	0.000	0.000	0.000
114	A	177	GLY	0	-0.014	0.002	32.990	0.001	0.001	0.000	0.000	0.000	0.000
115	A	178	GLU	-1	-0.817	-0.904	32.349	0.036	0.036	0.000	0.000	0.000	0.000
116	A	179	ILE	0	-0.002	-0.007	26.085	0.003	0.003	0.000	0.000	0.000	0.000
117	A	180	MET	0	-0.073	-0.025	29.815	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	181	LYS	1	0.904	0.966	29.200	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	182	GLY	0	0.120	0.039	27.419	0.003	0.003	0.000	0.000	0.000	0.000
120	A	183	ASN	0	-0.005	-0.006	28.278	0.004	0.004	0.000	0.000	0.000	0.000
121	A	184	HIS	0	-0.051	-0.030	31.069	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	185	VAL	0	-0.004	0.030	28.833	0.001	0.001	0.000	0.000	0.000	0.000
123	A	186	LYS	1	0.922	0.951	30.445	-0.034	-0.034	0.000	0.000	0.000	0.000
124	A	187	LYS	1	1.014	1.006	27.659	-0.069	-0.069	0.000	0.000	0.000	0.000
125	A	188	ASN	0	0.043	0.030	30.203	0.004	0.004	0.000	0.000	0.000	0.000
126	A	189	LYS	1	0.846	0.923	32.808	-0.051	-0.051	0.000	0.000	0.000	0.000
127	A	190	PRO	0	0.100	0.027	32.183	0.003	0.003	0.000	0.000	0.000	0.000
128	A	191	ALA	0	0.016	0.023	31.683	0.004	0.004	0.000	0.000	0.000	0.000
129	A	192	ALA	0	-0.015	-0.011	28.041	0.003	0.003	0.000	0.000	0.000	0.000
130	A	193	HIS	0	-0.078	-0.012	27.088	0.008	0.008	0.000	0.000	0.000	0.000
131	A	194	PHE	0	0.046	0.027	24.515	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	195	LEU	0	0.024	0.006	25.888	0.007	0.007	0.000	0.000	0.000	0.000
133	A	196	PRO	0	-0.024	-0.016	21.775	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	197	LYS	1	0.915	0.966	23.573	-0.114	-0.114	0.000	0.000	0.000	0.000
135	A	198	PRO	0	-0.016	-0.024	20.291	0.003	0.003	0.000	0.000	0.000	0.000
136	A	199	LEU	0	-0.001	0.021	19.800	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	200	LYS	1	0.971	0.963	16.318	-0.259	-0.259	0.000	0.000	0.000	0.000
138	A	201	VAL	0	0.002	0.021	13.709	0.024	0.024	0.000	0.000	0.000	0.000
139	A	202	ALA	0	-0.034	-0.022	11.967	-0.052	-0.052	0.000	0.000	0.000	0.000
140	A	203	MET	0	0.008	0.020	7.254	0.060	0.060	0.000	0.000	0.000	0.000
141	A	204	TYR	0	-0.022	-0.023	6.218	-0.319	-0.319	0.000	0.000	0.000	0.000
142	A	205	LYS	1	1.015	1.016	2.074	1.392	0.031	4.933	-1.802	-1.770	0.006
143	A	206	GLU	-1	-0.983	-0.988	1.713	-1.601	-9.932	19.921	-5.988	-5.603	-0.034
144	A	207	PRO	0	-0.050	-0.020	2.965	-0.085	-0.824	0.014	1.070	-0.345	0.000
145	A	208	SER	0	-0.009	0.002	6.411	-0.275	-0.275	0.000	0.000	0.000	0.000
146	A	209	LEU	0	-0.018	-0.010	7.951	0.186	0.186	0.000	0.000	0.000	0.000
147	A	210	HIS	0	0.008	0.005	10.421	-0.041	-0.041	0.000	0.000	0.000	0.000
148	A	211	ASP	-1	-0.898	-0.955	14.034	-0.199	-0.199	0.000	0.000	0.000	0.000
149	A	212	LEU	0	-0.048	-0.020	17.139	0.012	0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:64:PRO)