FMO DATABASE

FMODB ID: 5R3YZ

Calculation Name: 4HWD-D-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4HWD

Chain ID: D

ChEMBL ID:

UniProt ID: Q0WPX7

Base Structure: X-ray

Registration Date: 2025-07-11

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	171
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-590232.425722
FMO2-HF: Nuclear repulsion	555157.459444
FMO2-HF: Total energy	-35074.966277
FMO2-MP2: Total energy	-35175.472588

3D Structure Molmil

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(D:133:GLY)

Summations of interaction energy for fragment #1(D:133:GLY)

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.
-0.108	1.362	0.823	-0.801	-1.493	0.001

Interaction energy analysis for fragmet #1(D:133:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.018

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	D	135	GLY	0	0.024	0.013	3.899	0.225	1.076	-0.003	-0.380	-0.469	0.000
4	D	136	SER	0	0.095	0.029	3.173	0.069	0.038	0.038	0.317	-0.324	0.000
5	D	136	SER	0	-0.014	0.089	2.314	0.195	0.554	0.790	-0.631	-0.518	0.001
6	D	137	SER	0	-0.017	-0.091	3.896	0.412	0.665	-0.001	-0.088	-0.164	0.000
7	D	137	SER	0	-0.042	0.046	4.606	-0.957	-0.919	-0.001	-0.019	-0.018	0.000
8	D	138	SER	0	0.080	-0.057	5.666	0.514	0.514	0.000	0.000	0.000	0.000
9	D	138	SER	0	-0.052	0.052	8.294	-0.069	-0.069	0.000	0.000	0.000	0.000
10	D	139	LYS	0	0.114	-0.068	7.554	0.124	0.124	0.000	0.000	0.000	0.000
11	D	139	LYS	1	0.709	0.978	7.445	0.069	0.069	0.000	0.000	0.000	0.000
12	D	140	ALA	0	0.126	-0.087	7.769	0.188	0.188	0.000	0.000	0.000	0.000
13	D	140	ALA	0	-0.059	0.107	7.890	-0.043	-0.043	0.000	0.000	0.000	0.000
14	D	141	ILE	0	0.113	-0.085	9.436	0.117	0.117	0.000	0.000	0.000	0.000
15	D	141	ILE	0	-0.089	0.101	9.977	-0.001	-0.001	0.000	0.000	0.000	0.000
16	D	142	SER	0	0.070	-0.059	11.543	0.067	0.067	0.000	0.000	0.000	0.000
17	D	142	SER	0	-0.029	0.077	12.752	0.023	0.023	0.000	0.000	0.000	0.000
18	D	143	ASP	0	0.023	-0.113	12.525	0.053	0.053	0.000	0.000	0.000	0.000
19	D	143	ASP	-1	-0.923	-0.798	11.667	-0.132	-0.132	0.000	0.000	0.000	0.000
20	D	144	ILE	0	0.109	-0.098	13.602	0.060	0.060	0.000	0.000	0.000	0.000
21	D	144	ILE	0	-0.087	0.123	12.774	-0.002	-0.002	0.000	0.000	0.000	0.000
22	D	145	SER	0	0.042	-0.104	15.346	0.032	0.032	0.000	0.000	0.000	0.000
23	D	145	SER	0	-0.084	0.031	15.298	0.002	0.002	0.000	0.000	0.000	0.000
24	D	146	PHE	0	0.139	-0.033	17.282	0.017	0.017	0.000	0.000	0.000	0.000
25	D	146	PHE	0	-0.093	0.078	17.842	0.009	0.009	0.000	0.000	0.000	0.000
26	D	147	GLN	0	0.075	-0.106	18.438	0.023	0.023	0.000	0.000	0.000	0.000
27	D	147	GLN	0	-0.042	0.122	18.791	0.010	0.010	0.000	0.000	0.000	0.000
28	D	148	VAL	0	0.064	-0.114	19.553	0.021	0.021	0.000	0.000	0.000	0.000
29	D	148	VAL	0	-0.074	0.112	19.047	-0.001	-0.001	0.000	0.000	0.000	0.000
30	D	149	GLU	0	0.087	-0.100	21.323	0.010	0.010	0.000	0.000	0.000	0.000
31	D	149	GLU	-1	-0.965	-0.827	21.853	-0.136	-0.136	0.000	0.000	0.000	0.000
32	D	150	ARG	0	0.089	-0.118	23.083	0.012	0.012	0.000	0.000	0.000	0.000
33	D	150	ARG	1	0.800	1.044	21.925	0.079	0.079	0.000	0.000	0.000	0.000
34	D	151	LEU	0	0.004	-0.131	24.035	0.015	0.015	0.000	0.000	0.000	0.000
35	D	151	LEU	0	-0.100	0.098	22.484	-0.001	-0.001	0.000	0.000	0.000	0.000
36	D	152	ALA	0	0.124	-0.094	25.521	0.007	0.007	0.000	0.000	0.000	0.000
37	D	152	ALA	0	-0.073	0.110	25.945	-0.001	-0.001	0.000	0.000	0.000	0.000
38	D	153	GLY	0	-0.020	-0.100	27.474	0.007	0.007	0.000	0.000	0.000	0.000
39	D	154	GLN	0	0.102	0.004	29.004	0.007	0.007	0.000	0.000	0.000	0.000
40	D	154	GLN	0	-0.117	0.093	29.236	0.002	0.002	0.000	0.000	0.000	0.000
41	D	155	LEU	0	0.110	-0.100	29.764	0.007	0.007	0.000	0.000	0.000	0.000
42	D	155	LEU	0	-0.092	0.115	28.914	-0.001	-0.001	0.000	0.000	0.000	0.000
43	D	156	SER	0	0.043	-0.075	31.345	0.003	0.003	0.000	0.000	0.000	0.000
44	D	156	SER	0	-0.017	0.082	32.294	0.001	0.001	0.000	0.000	0.000	0.000
45	D	157	ALA	0	0.124	-0.084	33.415	0.004	0.004	0.000	0.000	0.000	0.000
46	D	157	ALA	0	-0.095	0.103	34.163	0.000	0.000	0.000	0.000	0.000	0.000
47	D	158	PHE	0	-0.010	-0.116	34.514	0.005	0.005	0.000	0.000	0.000	0.000
48	D	158	PHE	0	-0.040	0.079	32.466	0.000	0.000	0.000	0.000	0.000	0.000
49	D	159	ASP	0	0.117	-0.086	35.475	0.004	0.004	0.000	0.000	0.000	0.000
50	D	159	ASP	-1	-0.980	-0.860	35.546	-0.066	-0.066	0.000	0.000	0.000	0.000
51	D	160	THR	0	0.000	-0.087	37.208	0.003	0.003	0.000	0.000	0.000	0.000
52	D	160	THR	0	-0.085	0.048	37.437	0.002	0.002	0.000	0.000	0.000	0.000
53	D	161	VAL	0	0.068	-0.107	39.239	0.003	0.003	0.000	0.000	0.000	0.000
54	D	161	VAL	0	-0.105	0.108	39.721	0.000	0.000	0.000	0.000	0.000	0.000
55	D	162	ILE	0	0.114	-0.081	40.134	0.004	0.004	0.000	0.000	0.000	0.000
56	D	162	ILE	0	-0.055	0.120	38.014	0.000	0.000	0.000	0.000	0.000	0.000
57	D	163	GLY	0	-0.019	-0.104	41.124	0.001	0.001	0.000	0.000	0.000	0.000
58	D	164	LYS	0	-0.087	-0.059	42.579	0.001	0.001	0.000	0.000	0.000	0.000
59	D	164	LYS	1	0.884	1.075	42.799	0.046	0.046	0.000	0.000	0.000	0.000
60	D	165	GLY	0	-0.002	-0.105	45.471	0.002	0.002	0.000	0.000	0.000	0.000
61	D	166	GLY	0	0.017	0.013	44.671	0.002	0.002	0.000	0.000	0.000	0.000
62	D	167	LYS	0	0.111	0.000	43.559	-0.002	-0.002	0.000	0.000	0.000	0.000
63	D	167	LYS	1	0.781	1.034	43.887	0.046	0.046	0.000	0.000	0.000	0.000
64	D	168	VAL	0	0.045	-0.121	39.190	0.002	0.002	0.000	0.000	0.000	0.000
65	D	168	VAL	0	-0.058	0.127	37.104	0.000	0.000	0.000	0.000	0.000	0.000
66	D	169	GLU	0	0.163	-0.103	40.056	0.000	0.000	0.000	0.000	0.000	0.000
67	D	169	GLU	-1	-0.939	-0.770	38.920	-0.048	-0.048	0.000	0.000	0.000	0.000
68	D	170	GLU	0	0.110	-0.110	37.938	-0.003	-0.003	0.000	0.000	0.000	0.000
69	D	170	GLU	-1	-0.847	-0.754	37.952	-0.064	-0.064	0.000	0.000	0.000	0.000
70	D	171	LYS	0	0.097	-0.082	35.942	-0.005	-0.005	0.000	0.000	0.000	0.000
71	D	171	LYS	1	0.770	0.999	35.245	0.053	0.053	0.000	0.000	0.000	0.000
72	D	172	ASN	0	0.045	-0.091	33.704	-0.005	-0.005	0.000	0.000	0.000	0.000
73	D	172	ASN	0	-0.077	0.069	34.421	0.000	0.000	0.000	0.000	0.000	0.000
74	D	173	LEU	0	0.087	-0.106	32.454	-0.005	-0.005	0.000	0.000	0.000	0.000
75	D	173	LEU	0	-0.059	0.119	34.411	0.000	0.000	0.000	0.000	0.000	0.000
76	D	174	GLU	0	0.137	-0.087	31.750	-0.008	-0.008	0.000	0.000	0.000	0.000
77	D	174	GLU	-1	-0.969	-0.824	33.042	-0.072	-0.072	0.000	0.000	0.000	0.000
78	D	175	ASN	0	0.049	-0.114	29.822	-0.009	-0.009	0.000	0.000	0.000	0.000
79	D	175	ASN	0	-0.109	0.070	30.124	0.005	0.005	0.000	0.000	0.000	0.000
80	D	176	LEU	0	0.119	-0.084	28.045	-0.008	-0.008	0.000	0.000	0.000	0.000
81	D	176	LEU	0	-0.119	0.102	27.131	0.001	0.001	0.000	0.000	0.000	0.000
82	D	177	MET	0	0.133	-0.104	26.956	-0.012	-0.012	0.000	0.000	0.000	0.000
83	D	177	MET	0	-0.110	0.124	28.463	-0.003	-0.003	0.000	0.000	0.000	0.000
84	D	178	GLU	0	0.065	-0.109	26.071	-0.015	-0.015	0.000	0.000	0.000	0.000
85	D	178	GLU	-1	-0.932	-0.808	23.875	-0.140	-0.140	0.000	0.000	0.000	0.000
86	D	179	MET	0	0.128	-0.080	23.528	-0.018	-0.018	0.000	0.000	0.000	0.000
87	D	179	MET	0	-0.122	0.071	24.111	0.003	0.003	0.000	0.000	0.000	0.000
88	D	180	LEU	0	0.050	-0.108	22.132	-0.019	-0.019	0.000	0.000	0.000	0.000
89	D	180	LEU	0	-0.059	0.108	23.857	0.000	0.000	0.000	0.000	0.000	0.000
90	D	181	MET	0	0.155	-0.086	21.585	-0.027	-0.027	0.000	0.000	0.000	0.000
91	D	181	MET	0	-0.080	0.117	23.339	-0.001	-0.001	0.000	0.000	0.000	0.000
92	D	182	ASN	0	0.114	-0.082	20.368	-0.026	-0.026	0.000	0.000	0.000	0.000
93	D	182	ASN	0	-0.186	0.036	19.564	-0.015	-0.015	0.000	0.000	0.000	0.000
94	D	183	GLN	0	-0.024	-0.128	17.536	-0.027	-0.027	0.000	0.000	0.000	0.000
95	D	183	GLN	0	-0.075	0.060	17.823	-0.015	-0.015	0.000	0.000	0.000	0.000
96	D	184	LEU	0	0.146	-0.061	16.711	-0.056	-0.056	0.000	0.000	0.000	0.000
97	D	184	LEU	0	-0.079	0.116	18.532	0.007	0.007	0.000	0.000	0.000	0.000
98	D	185	VAL	0	0.071	-0.108	16.934	-0.046	-0.046	0.000	0.000	0.000	0.000
99	D	185	VAL	0	-0.076	0.097	17.775	0.003	0.003	0.000	0.000	0.000	0.000
100	D	186	LYS	0	0.073	-0.106	14.015	-0.042	-0.042	0.000	0.000	0.000	0.000
101	D	186	LYS	1	0.784	1.023	13.776	0.233	0.233	0.000	0.000	0.000	0.000
102	D	187	LEU	0	0.105	-0.092	12.426	-0.115	-0.115	0.000	0.000	0.000	0.000
103	D	187	LEU	0	-0.146	0.088	12.895	0.002	0.002	0.000	0.000	0.000	0.000
104	D	188	ASP	0	0.050	-0.129	12.568	-0.129	-0.129	0.000	0.000	0.000	0.000
105	D	188	ASP	-1	-0.945	-0.810	15.983	-0.372	-0.372	0.000	0.000	0.000	0.000
106	D	189	ALA	0	0.091	-0.097	12.104	-0.019	-0.019	0.000	0.000	0.000	0.000
107	D	189	ALA	0	-0.090	0.104	11.837	0.013	0.013	0.000	0.000	0.000	0.000
108	D	190	ILE	0	-0.013	-0.129	8.282	-0.109	-0.109	0.000	0.000	0.000	0.000
109	D	190	ILE	0	-0.131	0.102	7.058	-0.060	-0.060	0.000	0.000	0.000	0.000
110	D	191	SER	0	0.070	-0.054	7.275	0.139	0.139	0.000	0.000	0.000	0.000
111	D	191	SER	0	-0.052	0.069	6.173	-0.168	-0.168	0.000	0.000	0.000	0.000
112	D	192	GLY	0	0.017	-0.109	6.025	-0.759	-0.759	0.000	0.000	0.000	0.000
113	D	193	ASP	0	0.031	-0.002	7.162	0.244	0.244	0.000	0.000	0.000	0.000
114	D	193	ASP	-1	-0.945	-0.842	7.896	-0.774	-0.774	0.000	0.000	0.000	0.000
115	D	194	GLY	0	0.047	-0.111	9.823	-0.043	-0.043	0.000	0.000	0.000	0.000
116	D	195	ASP	0	0.116	0.007	12.449	0.015	0.015	0.000	0.000	0.000	0.000
117	D	195	ASP	-1	-0.874	-0.789	12.359	-0.391	-0.391	0.000	0.000	0.000	0.000
118	D	196	VAL	0	0.024	-0.092	8.933	0.148	0.148	0.000	0.000	0.000	0.000
119	D	196	VAL	0	-0.053	0.113	7.258	-0.056	-0.056	0.000	0.000	0.000	0.000
120	D	197	LYS	0	0.147	-0.077	10.449	0.022	0.022	0.000	0.000	0.000	0.000
121	D	197	LYS	1	0.864	1.085	11.526	0.411	0.411	0.000	0.000	0.000	0.000
122	D	198	LEU	0	0.068	-0.087	12.475	0.056	0.056	0.000	0.000	0.000	0.000
123	D	198	LEU	0	-0.107	0.083	15.457	0.007	0.007	0.000	0.000	0.000	0.000
124	D	199	LYS	0	0.060	-0.100	14.303	0.063	0.063	0.000	0.000	0.000	0.000
125	D	199	LYS	1	0.771	0.983	13.209	0.350	0.350	0.000	0.000	0.000	0.000
126	D	200	LYS	0	0.068	-0.074	13.307	0.072	0.072	0.000	0.000	0.000	0.000
127	D	200	LYS	1	0.745	0.980	12.468	0.433	0.433	0.000	0.000	0.000	0.000
128	D	201	LYS	0	0.155	-0.055	14.522	0.029	0.029	0.000	0.000	0.000	0.000
129	D	201	LYS	1	0.738	0.976	17.563	0.234	0.234	0.000	0.000	0.000	0.000
130	D	202	MET	0	0.153	-0.078	17.668	0.026	0.026	0.000	0.000	0.000	0.000
131	D	202	MET	0	-0.135	0.078	19.059	0.010	0.010	0.000	0.000	0.000	0.000
132	D	203	GLN	0	0.058	-0.107	17.619	0.041	0.041	0.000	0.000	0.000	0.000
133	D	203	GLN	0	-0.095	0.096	16.846	0.020	0.020	0.000	0.000	0.000	0.000
134	D	204	GLU	0	0.116	-0.101	18.315	0.026	0.026	0.000	0.000	0.000	0.000
135	D	204	GLU	-1	-0.923	-0.815	17.517	-0.366	-0.366	0.000	0.000	0.000	0.000
136	D	205	GLU	0	0.149	-0.076	19.639	0.022	0.022	0.000	0.000	0.000	0.000
137	D	205	GLU	-1	-0.965	-0.811	22.054	-0.204	-0.204	0.000	0.000	0.000	0.000
138	D	206	ARG	0	0.043	-0.106	22.183	0.023	0.023	0.000	0.000	0.000	0.000
139	D	206	ARG	1	0.767	1.018	22.078	0.170	0.170	0.000	0.000	0.000	0.000
140	D	207	LEU	0	0.035	-0.121	21.814	0.025	0.025	0.000	0.000	0.000	0.000
141	D	207	LEU	0	-0.081	0.102	19.124	-0.001	-0.001	0.000	0.000	0.000	0.000
142	D	208	HIS	0	0.074	-0.091	23.121	0.015	0.015	0.000	0.000	0.000	0.000
143	D	208	HIS	0	-0.057	0.095	21.472	0.011	0.011	0.000	0.000	0.000	0.000
144	D	209	LYS	0	0.183	-0.034	25.397	0.011	0.011	0.000	0.000	0.000	0.000
145	D	209	LYS	1	0.848	1.058	27.234	0.115	0.115	0.000	0.000	0.000	0.000
146	D	210	TYR	0	-0.021	-0.127	26.553	0.014	0.014	0.000	0.000	0.000	0.000
147	D	210	TYR	0	-0.061	0.076	24.454	0.002	0.002	0.000	0.000	0.000	0.000
148	D	211	VAL	0	0.137	-0.066	26.973	0.012	0.012	0.000	0.000	0.000	0.000
149	D	211	VAL	0	-0.079	0.097	25.649	-0.002	-0.002	0.000	0.000	0.000	0.000
150	D	212	GLU	0	0.121	-0.112	28.368	0.008	0.008	0.000	0.000	0.000	0.000
151	D	212	GLU	-1	-1.004	-0.851	29.677	-0.125	-0.125	0.000	0.000	0.000	0.000
152	D	213	ALA	0	0.100	-0.088	31.011	0.009	0.009	0.000	0.000	0.000	0.000
153	D	213	ALA	0	-0.099	0.087	31.212	0.000	0.000	0.000	0.000	0.000	0.000
154	D	214	LEU	0	0.079	-0.119	31.253	0.010	0.010	0.000	0.000	0.000	0.000
155	D	214	LEU	0	-0.128	0.109	29.526	0.000	0.000	0.000	0.000	0.000	0.000
156	D	215	ASP	0	0.078	-0.128	32.524	0.007	0.007	0.000	0.000	0.000	0.000
157	D	215	ASP	-1	-0.980	-0.832	32.097	-0.105	-0.105	0.000	0.000	0.000	0.000
158	D	216	LEU	0	0.066	-0.112	34.340	0.006	0.006	0.000	0.000	0.000	0.000
159	D	216	LEU	0	-0.102	0.103	35.624	0.001	0.001	0.000	0.000	0.000	0.000
160	D	217	LEU	0	0.062	-0.114	35.756	0.006	0.006	0.000	0.000	0.000	0.000
161	D	217	LEU	0	-0.101	0.089	34.128	0.000	0.000	0.000	0.000	0.000	0.000
162	D	218	LYS	0	0.104	-0.085	36.253	0.006	0.006	0.000	0.000	0.000	0.000
163	D	218	LYS	1	0.802	1.018	34.270	0.077	0.077	0.000	0.000	0.000	0.000
164	D	219	ILE	0	0.063	-0.071	37.762	0.004	0.004	0.000	0.000	0.000	0.000
165	D	219	ILE	0	-0.088	0.091	38.317	0.000	0.000	0.000	0.000	0.000	0.000
166	D	220	LYS	0	0.056	-0.087	40.108	0.004	0.004	0.000	0.000	0.000	0.000
167	D	220	LYS	1	0.762	1.007	40.643	0.052	0.052	0.000	0.000	0.000	0.000
168	D	221	ASN	0	0.021	-0.095	40.779	0.004	0.004	0.000	0.000	0.000	0.000
169	D	221	ASN	0	-0.116	0.033	39.980	0.002	0.002	0.000	0.000	0.000	0.000
170	D	222	SER	0	-0.113	-0.180	41.530	0.004	0.004	0.000	0.000	0.000	0.000
171	D	222	SER	0	0.048	0.030	39.982	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(D:133:GLY)