FMO DATABASE

FMODB ID: G5G51

Calculation Name: 3HWU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HWU

Chain ID: A

ChEMBL ID:

UniProt ID: Q46QL5

Base Structure: X-ray

Registration Date: 2023-09-23

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	144
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1255899.441048
FMO2-HF: Nuclear repulsion	1199966.886844
FMO2-HF: Total energy	-55932.554204
FMO2-MP2: Total energy	-56094.26586

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:28:GLN)

Summations of interaction energy for fragment #1(A:28:GLN)

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.
-36.264	-34.947	8.786	-4.814	-5.288	0.059

Interaction energy analysis for fragmet #1(A:28:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : -0.007

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	30	LEU	0	0.021	0.016	3.838	-0.815	0.551	-0.006	-0.543	-0.816	0.001
4	A	31	LYS	1	0.898	0.950	1.823	-36.418	-36.540	8.793	-4.260	-4.411	0.058
5	A	32	GLY	0	-0.030	-0.028	4.560	-0.178	-0.105	-0.001	-0.011	-0.061	0.000
6	A	33	LYS	1	0.845	0.917	7.733	-0.167	-0.167	0.000	0.000	0.000	0.000
7	A	34	TYR	0	-0.068	-0.064	7.148	-0.127	-0.127	0.000	0.000	0.000	0.000
8	A	35	MET	0	-0.011	0.007	10.686	0.264	0.264	0.000	0.000	0.000	0.000
9	A	36	LYS	1	0.970	0.986	13.243	-0.637	-0.637	0.000	0.000	0.000	0.000
10	A	37	THR	0	0.005	-0.003	15.283	0.016	0.016	0.000	0.000	0.000	0.000
11	A	38	PRO	0	-0.029	-0.037	18.943	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	39	THR	0	0.006	0.000	22.026	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	40	GLY	0	0.059	0.030	18.860	-0.044	-0.044	0.000	0.000	0.000	0.000
14	A	41	TYR	0	-0.059	-0.034	13.208	0.033	0.033	0.000	0.000	0.000	0.000
15	A	42	LEU	0	-0.023	0.005	15.534	-0.071	-0.071	0.000	0.000	0.000	0.000
16	A	43	MET	0	-0.002	-0.007	10.659	0.082	0.082	0.000	0.000	0.000	0.000
17	A	44	VAL	0	-0.005	0.003	13.230	-0.064	-0.064	0.000	0.000	0.000	0.000
18	A	45	LEU	0	-0.025	-0.011	11.984	0.057	0.057	0.000	0.000	0.000	0.000
19	A	46	ARG	1	0.910	0.930	12.506	-0.556	-0.556	0.000	0.000	0.000	0.000
20	A	47	HIS	0	0.044	0.009	14.732	-0.083	-0.083	0.000	0.000	0.000	0.000
21	A	48	GLY	0	0.003	0.008	14.618	-0.036	-0.036	0.000	0.000	0.000	0.000
22	A	49	ASP	-1	-0.787	-0.856	11.743	-0.259	-0.259	0.000	0.000	0.000	0.000
23	A	50	ASN	0	0.049	0.028	13.920	0.111	0.111	0.000	0.000	0.000	0.000
24	A	51	VAL	0	0.040	0.003	14.485	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	52	LEU	0	0.017	-0.002	15.705	0.031	0.031	0.000	0.000	0.000	0.000
26	A	53	GLN	0	0.059	0.033	12.972	-0.040	-0.040	0.000	0.000	0.000	0.000
27	A	54	ASN	0	-0.008	-0.019	10.013	0.004	0.004	0.000	0.000	0.000	0.000
28	A	55	LEU	0	0.001	0.003	11.646	0.109	0.109	0.000	0.000	0.000	0.000
29	A	56	GLU	-1	-0.957	-0.987	13.588	-0.232	-0.232	0.000	0.000	0.000	0.000
30	A	57	GLN	0	-0.015	0.000	6.784	-0.379	-0.379	0.000	0.000	0.000	0.000
31	A	58	LEU	0	0.008	0.009	9.462	0.163	0.163	0.000	0.000	0.000	0.000
32	A	59	ALA	0	-0.041	-0.022	10.987	0.048	0.048	0.000	0.000	0.000	0.000
33	A	60	ARG	1	0.878	0.903	9.937	0.326	0.326	0.000	0.000	0.000	0.000
34	A	61	ASP	-1	-0.860	-0.912	5.978	1.528	1.528	0.000	0.000	0.000	0.000
35	A	62	GLU	-1	-0.847	-0.878	9.032	0.832	0.832	0.000	0.000	0.000	0.000
36	A	63	HIS	0	-0.063	-0.021	11.179	-0.097	-0.097	0.000	0.000	0.000	0.000
37	A	64	ILE	0	-0.009	0.007	14.558	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	65	PRO	0	-0.028	-0.007	16.860	-0.049	-0.049	0.000	0.000	0.000	0.000
39	A	66	SER	0	0.018	-0.014	20.356	-0.030	-0.030	0.000	0.000	0.000	0.000
40	A	67	ALA	0	0.024	0.017	19.758	0.031	0.031	0.000	0.000	0.000	0.000
41	A	68	SER	0	0.003	0.028	21.760	-0.031	-0.031	0.000	0.000	0.000	0.000
42	A	69	PHE	0	0.002	-0.008	20.186	0.026	0.026	0.000	0.000	0.000	0.000
43	A	70	VAL	0	0.023	0.017	22.261	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	71	GLY	0	0.004	-0.005	21.626	0.031	0.031	0.000	0.000	0.000	0.000
45	A	72	ILE	0	0.016	0.024	22.052	-0.027	-0.027	0.000	0.000	0.000	0.000
46	A	73	GLY	0	0.048	0.010	21.620	0.022	0.022	0.000	0.000	0.000	0.000
47	A	74	PHE	0	0.019	0.041	22.210	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	75	MET	0	-0.030	-0.010	20.247	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	76	SER	0	0.021	0.006	21.212	0.006	0.006	0.000	0.000	0.000	0.000
50	A	77	GLU	-1	-0.993	-1.001	23.008	-0.207	-0.207	0.000	0.000	0.000	0.000
51	A	78	ALA	0	0.029	0.017	23.323	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	79	THR	0	0.015	0.020	25.122	0.008	0.008	0.000	0.000	0.000	0.000
53	A	80	PHE	0	0.001	0.009	26.303	0.001	0.001	0.000	0.000	0.000	0.000
54	A	81	GLY	0	0.033	0.011	29.051	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	82	PHE	0	-0.047	-0.022	30.938	0.011	0.011	0.000	0.000	0.000	0.000
56	A	83	TYR	0	-0.024	-0.017	32.473	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	84	ASP	-1	-0.809	-0.894	34.774	-0.070	-0.070	0.000	0.000	0.000	0.000
58	A	85	PHE	0	0.038	-0.014	36.581	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	86	GLY	0	-0.012	0.015	38.892	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	87	ARG	1	0.833	0.912	36.590	0.099	0.099	0.000	0.000	0.000	0.000
61	A	88	LYS	1	0.902	0.958	35.146	0.099	0.099	0.000	0.000	0.000	0.000
62	A	89	GLN	0	0.024	0.014	33.032	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	90	PHE	0	0.007	0.002	28.933	0.010	0.010	0.000	0.000	0.000	0.000
64	A	91	ASP	-1	-0.924	-0.951	32.613	-0.097	-0.097	0.000	0.000	0.000	0.000
65	A	92	PRO	0	-0.020	-0.012	30.227	0.007	0.007	0.000	0.000	0.000	0.000
66	A	93	LYS	1	0.907	0.966	30.980	0.046	0.046	0.000	0.000	0.000	0.000
67	A	94	THR	0	0.010	-0.011	27.557	0.000	0.000	0.000	0.000	0.000	0.000
68	A	95	TYR	0	-0.031	-0.014	28.964	0.006	0.006	0.000	0.000	0.000	0.000
69	A	96	ARG	1	0.982	0.969	26.989	0.122	0.122	0.000	0.000	0.000	0.000
70	A	97	ASN	0	-0.052	-0.027	26.354	0.007	0.007	0.000	0.000	0.000	0.000
71	A	98	VAL	0	-0.008	0.012	27.050	0.008	0.008	0.000	0.000	0.000	0.000
72	A	99	GLU	-1	-0.872	-0.936	26.612	0.108	0.108	0.000	0.000	0.000	0.000
73	A	100	MET	0	-0.057	-0.020	21.852	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	101	ALA	0	0.020	0.007	26.415	0.019	0.019	0.000	0.000	0.000	0.000
75	A	102	ASN	0	0.012	0.006	26.928	0.002	0.002	0.000	0.000	0.000	0.000
76	A	103	MET	0	-0.020	0.004	19.572	-0.030	-0.030	0.000	0.000	0.000	0.000
77	A	104	THR	0	0.001	-0.016	25.265	0.028	0.028	0.000	0.000	0.000	0.000
78	A	105	GLY	0	0.006	-0.005	23.956	-0.023	-0.023	0.000	0.000	0.000	0.000
79	A	106	SER	0	-0.030	-0.002	23.123	0.015	0.015	0.000	0.000	0.000	0.000
80	A	107	ILE	0	0.005	-0.002	16.516	-0.025	-0.025	0.000	0.000	0.000	0.000
81	A	108	ALA	0	0.001	-0.002	20.491	0.017	0.017	0.000	0.000	0.000	0.000
82	A	109	TRP	0	-0.051	-0.009	14.939	-0.043	-0.043	0.000	0.000	0.000	0.000
83	A	110	LYS	1	0.937	0.955	21.370	0.136	0.136	0.000	0.000	0.000	0.000
84	A	111	GLU	-1	-0.926	-0.969	21.998	-0.207	-0.207	0.000	0.000	0.000	0.000
85	A	112	GLY	0	-0.013	-0.012	20.419	-0.029	-0.029	0.000	0.000	0.000	0.000
86	A	113	LYS	1	0.885	0.962	17.271	0.242	0.242	0.000	0.000	0.000	0.000
87	A	114	PRO	0	0.031	0.023	14.597	0.022	0.022	0.000	0.000	0.000	0.000
88	A	115	SER	0	-0.017	-0.004	17.681	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	116	ILE	0	0.030	0.013	16.892	0.035	0.035	0.000	0.000	0.000	0.000
90	A	117	HIS	0	-0.048	-0.008	20.724	-0.024	-0.024	0.000	0.000	0.000	0.000
91	A	118	ALA	0	0.042	0.012	22.443	0.024	0.024	0.000	0.000	0.000	0.000
92	A	119	HIS	0	0.014	0.006	24.595	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	120	GLY	0	0.020	0.000	26.498	0.014	0.014	0.000	0.000	0.000	0.000
94	A	121	THR	0	-0.020	0.005	27.805	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	122	VAL	0	-0.037	-0.038	27.385	0.010	0.010	0.000	0.000	0.000	0.000
96	A	123	THR	0	0.050	0.023	30.149	0.000	0.000	0.000	0.000	0.000	0.000
97	A	124	ASP	-1	-0.787	-0.880	31.303	0.007	0.007	0.000	0.000	0.000	0.000
98	A	125	GLY	0	-0.005	-0.001	33.491	0.008	0.008	0.000	0.000	0.000	0.000
99	A	126	THR	0	-0.062	-0.046	35.886	0.003	0.003	0.000	0.000	0.000	0.000
100	A	127	PHE	0	-0.047	-0.031	35.655	0.003	0.003	0.000	0.000	0.000	0.000
101	A	128	GLN	0	-0.045	-0.012	37.112	0.005	0.005	0.000	0.000	0.000	0.000
102	A	129	GLY	0	0.000	0.002	34.752	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	130	ALA	0	-0.029	-0.007	33.523	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	131	GLY	0	0.028	0.007	31.186	0.007	0.007	0.000	0.000	0.000	0.000
105	A	132	GLY	0	-0.015	-0.004	30.839	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	133	HIS	0	0.018	0.009	26.784	0.018	0.018	0.000	0.000	0.000	0.000
107	A	134	LEU	0	0.003	-0.007	23.361	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	135	LEU	0	-0.056	-0.030	24.570	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	136	GLY	0	0.011	0.002	21.166	-0.028	-0.028	0.000	0.000	0.000	0.000
110	A	137	LEU	0	-0.032	-0.016	20.278	0.022	0.022	0.000	0.000	0.000	0.000
111	A	138	THR	0	0.016	0.021	17.772	-0.034	-0.034	0.000	0.000	0.000	0.000
112	A	139	VAL	0	0.024	0.020	16.734	0.031	0.031	0.000	0.000	0.000	0.000
113	A	140	GLY	0	0.006	-0.006	18.942	-0.044	-0.044	0.000	0.000	0.000	0.000
114	A	141	THR	0	-0.029	-0.028	19.842	0.010	0.010	0.000	0.000	0.000	0.000
115	A	142	GLY	0	0.021	0.010	20.189	0.016	0.016	0.000	0.000	0.000	0.000
116	A	143	SER	0	-0.068	-0.028	17.926	0.023	0.023	0.000	0.000	0.000	0.000
117	A	144	CYS	0	0.005	-0.005	17.469	-0.040	-0.040	0.000	0.000	0.000	0.000
118	A	145	GLU	-1	-0.933	-0.939	17.076	0.366	0.366	0.000	0.000	0.000	0.000
119	A	146	ILE	0	0.001	-0.017	15.813	-0.049	-0.049	0.000	0.000	0.000	0.000
120	A	147	THR	0	0.004	0.004	17.754	0.067	0.067	0.000	0.000	0.000	0.000
121	A	148	VAL	0	-0.008	-0.012	16.308	-0.048	-0.048	0.000	0.000	0.000	0.000
122	A	149	THR	0	-0.029	-0.014	19.394	0.037	0.037	0.000	0.000	0.000	0.000
123	A	150	VAL	0	-0.010	-0.006	17.585	-0.027	-0.027	0.000	0.000	0.000	0.000
124	A	151	TYR	0	-0.043	-0.041	20.924	0.010	0.010	0.000	0.000	0.000	0.000
125	A	152	PRO	0	-0.001	-0.013	22.415	0.000	0.000	0.000	0.000	0.000	0.000
126	A	153	GLN	0	0.037	0.017	23.901	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	154	ARG	1	0.956	0.992	18.288	0.058	0.058	0.000	0.000	0.000	0.000
128	A	155	LEU	0	-0.040	-0.010	23.404	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	156	ASP	-1	-0.850	-0.937	23.705	-0.083	-0.083	0.000	0.000	0.000	0.000
130	A	157	ARG	1	0.816	0.894	23.002	0.042	0.042	0.000	0.000	0.000	0.000
131	A	158	PHE	0	-0.016	-0.008	27.306	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	159	VAL	0	-0.014	-0.015	30.287	0.004	0.004	0.000	0.000	0.000	0.000
133	A	160	ASP	-1	-0.818	-0.909	32.822	-0.037	-0.037	0.000	0.000	0.000	0.000
134	A	161	PRO	0	-0.038	-0.030	35.972	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	162	GLU	-1	-0.893	-0.942	38.740	-0.042	-0.042	0.000	0.000	0.000	0.000
136	A	163	ILE	0	-0.053	-0.023	35.701	0.001	0.001	0.000	0.000	0.000	0.000
137	A	164	GLN	0	-0.097	-0.043	36.535	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	165	ALA	0	0.035	0.006	33.344	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	166	ASN	0	-0.007	0.006	28.373	0.000	0.000	0.000	0.000	0.000	0.000
140	A	167	VAL	0	0.045	0.029	30.737	0.007	0.007	0.000	0.000	0.000	0.000
141	A	168	LEU	0	-0.066	-0.033	25.984	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	169	GLY	0	0.028	0.022	28.940	0.004	0.004	0.000	0.000	0.000	0.000
143	A	170	LEU	0	-0.004	-0.009	29.310	0.008	0.008	0.000	0.000	0.000	0.000
144	A	171	PRO	0	-0.003	0.004	30.124	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:GLN)