FMO DATABASE

FMODB ID: LZJ69

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1497648.116394
FMO2-HF: Nuclear repulsion	1438040.776393
FMO2-HF: Total energy	-59607.340002
FMO2-MP2: Total energy	-59781.695832

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.
-13.34	-8.373	8.915	-6.48	-7.401	-0.02

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 : 0.013 / q_NPA : -0.011

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	0.038	0.037	3.125	-2.821	0.231	0.024	-1.478	-1.598	0.002
4	A	67	LYS	1	0.947	0.966	5.485	-1.321	-1.321	0.000	0.000	0.000	0.000
5	A	68	GLY	0	0.025	-0.003	9.307	-0.045	-0.045	0.000	0.000	0.000	0.000
6	A	69	ILE	0	-0.082	-0.038	11.305	-0.015	-0.015	0.000	0.000	0.000	0.000
7	A	70	VAL	0	0.043	0.037	14.800	-0.026	-0.026	0.000	0.000	0.000	0.000
8	A	71	THR	0	-0.014	-0.039	16.913	0.001	0.001	0.000	0.000	0.000	0.000
9	A	72	LYS	1	0.906	0.974	20.042	-0.084	-0.084	0.000	0.000	0.000	0.000
10	A	73	LEU	0	-0.007	-0.003	19.993	0.009	0.009	0.000	0.000	0.000	0.000
11	A	74	TYR	0	0.043	0.023	24.080	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	75	SER	0	0.021	0.020	27.844	0.001	0.001	0.000	0.000	0.000	0.000
13	A	76	ARG	1	0.773	0.828	29.303	-0.045	-0.045	0.000	0.000	0.000	0.000
14	A	77	GLN	0	-0.108	-0.059	32.180	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	78	GLY	0	-0.019	0.005	33.278	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	79	TYR	0	-0.029	-0.018	31.679	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	80	HIS	0	0.008	0.015	27.551	0.009	0.009	0.000	0.000	0.000	0.000
18	A	81	LEU	0	-0.022	-0.007	22.389	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	82	GLN	0	-0.015	-0.024	25.217	0.011	0.011	0.000	0.000	0.000	0.000
20	A	83	LEU	0	-0.028	-0.013	19.815	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	84	GLN	0	-0.009	-0.005	23.589	0.007	0.007	0.000	0.000	0.000	0.000
22	A	85	ALA	0	-0.006	-0.020	24.203	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	86	ASP	-1	-0.813	-0.863	25.065	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	87	GLY	0	0.017	0.011	24.162	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	88	THR	0	-0.086	-0.071	25.196	0.000	0.000	0.000	0.000	0.000	0.000
26	A	89	ILE	0	-0.045	-0.029	23.426	0.004	0.004	0.000	0.000	0.000	0.000
27	A	90	ASP	-1	-0.856	-0.922	26.728	0.017	0.017	0.000	0.000	0.000	0.000
28	A	91	GLY	0	0.030	0.007	28.070	0.005	0.005	0.000	0.000	0.000	0.000
29	A	92	THR	0	0.047	0.037	29.345	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	93	LYS	1	0.890	0.922	31.956	-0.023	-0.023	0.000	0.000	0.000	0.000
31	A	94	ASP	-1	-0.856	-0.915	32.267	0.041	0.041	0.000	0.000	0.000	0.000
32	A	95	GLU	-1	-0.863	-0.935	29.080	0.070	0.070	0.000	0.000	0.000	0.000
33	A	96	ASP	-1	-0.858	-0.928	28.481	0.070	0.070	0.000	0.000	0.000	0.000
34	A	97	SER	0	0.009	0.022	28.226	0.001	0.001	0.000	0.000	0.000	0.000
35	A	98	THR	0	-0.007	-0.027	23.703	0.004	0.004	0.000	0.000	0.000	0.000
36	A	99	TYR	0	-0.007	-0.007	23.035	0.005	0.005	0.000	0.000	0.000	0.000
37	A	100	THR	0	-0.007	-0.007	23.901	0.001	0.001	0.000	0.000	0.000	0.000
38	A	101	LEU	0	-0.063	-0.018	20.161	0.011	0.011	0.000	0.000	0.000	0.000
39	A	102	PHE	0	0.009	-0.007	17.667	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	103	ASN	0	-0.013	0.001	12.455	0.048	0.048	0.000	0.000	0.000	0.000
41	A	104	LEU	0	0.005	0.003	13.902	-0.033	-0.033	0.000	0.000	0.000	0.000
42	A	105	ILE	0	0.006	0.003	7.333	0.087	0.087	0.000	0.000	0.000	0.000
43	A	106	PRO	0	-0.009	0.006	8.142	-0.131	-0.131	0.000	0.000	0.000	0.000
44	A	107	VAL	0	0.038	0.007	7.388	0.046	0.046	0.000	0.000	0.000	0.000
45	A	108	GLY	0	0.036	0.013	8.844	-0.144	-0.144	0.000	0.000	0.000	0.000
46	A	109	LEU	0	0.010	0.003	11.392	0.078	0.078	0.000	0.000	0.000	0.000
47	A	110	ARG	1	0.870	0.921	14.140	-0.214	-0.214	0.000	0.000	0.000	0.000
48	A	111	VAL	0	0.011	0.012	13.070	-0.036	-0.036	0.000	0.000	0.000	0.000
49	A	112	VAL	0	-0.022	-0.007	11.901	0.037	0.037	0.000	0.000	0.000	0.000
50	A	113	ALA	0	0.035	0.033	10.670	-0.055	-0.055	0.000	0.000	0.000	0.000
51	A	114	ILE	0	-0.008	-0.011	12.449	0.056	0.056	0.000	0.000	0.000	0.000
52	A	115	GLN	0	0.016	0.017	11.815	0.013	0.013	0.000	0.000	0.000	0.000
53	A	116	GLY	0	0.089	0.059	15.430	0.026	0.026	0.000	0.000	0.000	0.000
54	A	117	VAL	0	-0.055	-0.029	16.225	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	118	GLN	0	0.016	0.021	17.453	0.001	0.001	0.000	0.000	0.000	0.000
56	A	119	THR	0	0.030	0.014	19.229	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	120	LYS	1	0.833	0.914	14.172	-0.079	-0.079	0.000	0.000	0.000	0.000
58	A	121	LEU	0	0.073	0.053	15.002	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	122	TYR	0	-0.027	-0.026	10.468	0.022	0.022	0.000	0.000	0.000	0.000
60	A	123	LEU	0	0.019	0.010	16.330	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	124	ALA	0	0.014	0.001	17.633	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	125	MET	0	-0.062	-0.025	19.940	0.014	0.014	0.000	0.000	0.000	0.000
63	A	126	ASN	0	0.063	0.025	22.615	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	127	SER	0	0.034	0.009	24.975	0.008	0.008	0.000	0.000	0.000	0.000
65	A	128	GLU	-1	-0.848	-0.910	27.172	-0.036	-0.036	0.000	0.000	0.000	0.000
66	A	129	GLY	0	-0.033	-0.021	27.611	0.006	0.006	0.000	0.000	0.000	0.000
67	A	130	TYR	0	-0.014	-0.016	28.279	0.009	0.009	0.000	0.000	0.000	0.000
68	A	131	LEU	0	-0.017	-0.013	23.810	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	132	TYR	0	-0.055	-0.052	21.366	0.001	0.001	0.000	0.000	0.000	0.000
70	A	133	THR	0	0.035	0.016	20.818	0.005	0.005	0.000	0.000	0.000	0.000
71	A	134	SER	0	-0.049	-0.040	17.180	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	135	GLU	-1	-0.882	-0.942	17.112	-0.071	-0.071	0.000	0.000	0.000	0.000
73	A	136	LEU	0	-0.020	-0.001	13.895	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	137	PHE	0	0.018	0.013	9.376	0.041	0.041	0.000	0.000	0.000	0.000
75	A	138	THR	0	0.090	0.032	13.116	-0.045	-0.045	0.000	0.000	0.000	0.000
76	A	139	PRO	0	0.034	-0.002	14.749	0.017	0.017	0.000	0.000	0.000	0.000
77	A	140	GLU	-1	-0.780	-0.848	16.230	-0.066	-0.066	0.000	0.000	0.000	0.000
78	A	141	CYS	0	-0.037	0.011	14.363	0.025	0.025	0.000	0.000	0.000	0.000
79	A	142	LYS	1	0.841	0.931	9.894	0.367	0.367	0.000	0.000	0.000	0.000
80	A	143	PHE	0	0.005	0.000	14.990	0.007	0.007	0.000	0.000	0.000	0.000
81	A	144	LYS	1	0.936	0.966	16.318	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	145	GLU	-1	-0.795	-0.866	16.599	0.169	0.169	0.000	0.000	0.000	0.000
83	A	146	SER	0	-0.112	-0.078	19.389	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	147	VAL	0	0.057	0.047	22.553	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	148	PHE	0	-0.035	-0.036	24.719	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	149	GLU	-1	-0.785	-0.873	28.431	0.047	0.047	0.000	0.000	0.000	0.000
87	A	150	ASN	0	-0.001	0.003	28.775	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	151	TYR	0	0.003	0.013	27.835	0.009	0.009	0.000	0.000	0.000	0.000
89	A	152	TYR	0	0.011	0.007	26.797	0.002	0.002	0.000	0.000	0.000	0.000
90	A	153	VAL	0	-0.031	-0.010	21.199	0.004	0.004	0.000	0.000	0.000	0.000
91	A	154	THR	0	-0.050	-0.030	23.382	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	155	TYR	0	0.051	0.003	17.717	0.001	0.001	0.000	0.000	0.000	0.000
93	A	156	SER	0	-0.035	-0.030	20.788	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	157	SER	0	0.055	0.038	20.185	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	158	MET	0	0.033	0.012	15.998	0.016	0.016	0.000	0.000	0.000	0.000
96	A	159	ILE	0	-0.037	0.000	19.275	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	160	TYR	0	-0.062	-0.042	21.936	0.003	0.003	0.000	0.000	0.000	0.000
98	A	161	ARG	1	0.847	0.897	22.302	0.052	0.052	0.000	0.000	0.000	0.000
99	A	162	GLN	0	-0.025	0.003	28.138	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	163	GLN	0	0.090	0.038	31.345	0.005	0.005	0.000	0.000	0.000	0.000
101	A	164	GLN	0	0.042	0.028	33.072	0.001	0.001	0.000	0.000	0.000	0.000
102	A	165	SER	0	0.000	-0.006	34.092	0.001	0.001	0.000	0.000	0.000	0.000
103	A	166	GLY	0	0.034	0.029	30.250	0.003	0.003	0.000	0.000	0.000	0.000
104	A	167	ARG	1	0.772	0.875	28.973	0.005	0.005	0.000	0.000	0.000	0.000
105	A	168	GLY	0	0.034	0.016	26.505	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	169	TRP	0	-0.033	-0.011	26.054	0.004	0.004	0.000	0.000	0.000	0.000
107	A	170	TYR	0	-0.044	-0.040	24.826	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	171	LEU	0	0.086	0.046	21.654	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	172	GLY	0	-0.002	-0.027	25.004	0.006	0.006	0.000	0.000	0.000	0.000
110	A	173	LEU	0	0.014	0.038	28.153	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	174	ASN	0	0.004	-0.029	30.860	0.003	0.003	0.000	0.000	0.000	0.000
112	A	175	LYS	1	0.927	0.946	34.590	-0.017	-0.017	0.000	0.000	0.000	0.000
113	A	176	GLU	-1	-0.880	-0.916	36.986	0.017	0.017	0.000	0.000	0.000	0.000
114	A	177	GLY	0	0.000	0.008	33.054	0.000	0.000	0.000	0.000	0.000	0.000
115	A	178	GLU	-1	-0.837	-0.904	31.964	0.005	0.005	0.000	0.000	0.000	0.000
116	A	179	ILE	0	-0.012	-0.012	25.993	0.002	0.002	0.000	0.000	0.000	0.000
117	A	180	MET	0	-0.066	-0.027	29.980	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	181	LYS	1	0.892	0.959	29.099	0.022	0.022	0.000	0.000	0.000	0.000
119	A	182	GLY	0	0.064	0.023	27.265	0.004	0.004	0.000	0.000	0.000	0.000
120	A	183	ASN	0	0.018	0.001	28.061	0.003	0.003	0.000	0.000	0.000	0.000
121	A	184	HIS	0	-0.013	-0.001	31.057	0.000	0.000	0.000	0.000	0.000	0.000
122	A	185	VAL	0	0.015	0.030	28.610	0.003	0.003	0.000	0.000	0.000	0.000
123	A	186	LYS	1	0.889	0.923	31.072	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	187	LYS	1	0.984	1.001	27.317	-0.028	-0.028	0.000	0.000	0.000	0.000
125	A	188	ASN	0	0.020	0.031	29.826	0.003	0.003	0.000	0.000	0.000	0.000
126	A	189	LYS	1	0.901	0.929	32.400	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	190	PRO	0	0.078	0.028	32.038	0.001	0.001	0.000	0.000	0.000	0.000
128	A	191	ALA	0	0.037	0.033	31.537	0.002	0.002	0.000	0.000	0.000	0.000
129	A	192	ALA	0	-0.043	-0.013	27.942	0.000	0.000	0.000	0.000	0.000	0.000
130	A	193	HIS	0	-0.086	-0.015	26.867	0.006	0.006	0.000	0.000	0.000	0.000
131	A	194	PHE	0	0.045	0.020	24.420	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	195	LEU	0	0.034	0.024	25.607	0.006	0.006	0.000	0.000	0.000	0.000
133	A	196	PRO	0	-0.032	-0.013	21.848	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	197	LYS	1	0.824	0.888	23.389	-0.072	-0.072	0.000	0.000	0.000	0.000
135	A	198	PRO	0	-0.013	-0.013	20.434	0.001	0.001	0.000	0.000	0.000	0.000
136	A	199	LEU	0	0.003	0.020	20.435	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	200	LYS	1	0.966	0.972	16.034	-0.208	-0.208	0.000	0.000	0.000	0.000
138	A	201	VAL	0	0.005	0.013	14.315	0.014	0.014	0.000	0.000	0.000	0.000
139	A	202	ALA	0	-0.039	-0.021	12.438	-0.036	-0.036	0.000	0.000	0.000	0.000
140	A	203	MET	0	-0.020	-0.005	7.740	0.011	0.011	0.000	0.000	0.000	0.000
141	A	204	TYR	0	-0.008	-0.019	6.577	-0.247	-0.247	0.000	0.000	0.000	0.000
142	A	205	LYS	1	0.969	0.993	2.685	-0.001	0.724	0.625	-0.491	-0.859	-0.001
143	A	206	GLU	-1	-0.943	-0.974	1.847	-8.185	-7.262	8.253	-4.517	-4.658	-0.020
144	A	207	PRO	0	-0.015	-0.011	3.537	-0.290	-0.023	0.013	0.006	-0.286	-0.001
145	A	208	SER	0	-0.003	-0.002	7.104	-0.218	-0.218	0.000	0.000	0.000	0.000
146	A	209	LEU	0	-0.050	-0.015	8.092	0.147	0.147	0.000	0.000	0.000	0.000
147	A	210	HIS	0	0.006	0.006	10.727	-0.027	-0.027	0.000	0.000	0.000	0.000
148	A	211	ASP	-1	-0.900	-0.960	14.038	-0.262	-0.262	0.000	0.000	0.000	0.000
149	A	212	LEU	0	-0.040	-0.010	17.157	0.017	0.017	0.000	0.000	0.000	0.000

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