FMO DATABASE

FMODB ID: 4Q36N

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	OptHSide
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	-588788.346949
FMO2-HF: Nuclear repulsion	553713.5405
FMO2-HF: Total energy	-35074.806449
FMO2-MP2: Total energy	-35175.352942

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.
-0.681	0.672	1.125	-0.754	-1.724	0.004

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 : 0.052 / 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	0.033	0.021	3.866	0.325	1.089	-0.003	-0.328	-0.433	0.000
4	D	136	SER	0	0.088	0.016	3.420	-0.935	-1.160	0.056	0.492	-0.322	0.001
5	D	136	SER	0	-0.004	0.096	2.420	1.326	1.711	1.076	-0.788	-0.673	0.003
6	D	137	SER	0	-0.027	-0.090	4.079	0.044	0.319	-0.001	-0.101	-0.174	0.000
7	D	137	SER	0	-0.031	0.062	4.378	-0.972	-0.917	-0.001	-0.024	-0.030	0.000
8	D	138	SER	0	0.066	-0.082	5.381	0.412	0.511	-0.002	-0.005	-0.092	0.000
9	D	138	SER	0	-0.043	0.064	8.522	-0.079	-0.079	0.000	0.000	0.000	0.000
10	D	139	LYS	0	0.076	-0.088	7.604	0.070	0.070	0.000	0.000	0.000	0.000
11	D	139	LYS	1	0.721	0.992	7.509	-0.123	-0.123	0.000	0.000	0.000	0.000
12	D	140	ALA	0	0.128	-0.082	7.661	0.170	0.170	0.000	0.000	0.000	0.000
13	D	140	ALA	0	-0.058	0.111	7.502	-0.046	-0.046	0.000	0.000	0.000	0.000
14	D	141	ILE	0	0.103	-0.099	9.209	0.100	0.100	0.000	0.000	0.000	0.000
15	D	141	ILE	0	-0.088	0.104	9.503	-0.002	-0.002	0.000	0.000	0.000	0.000
16	D	142	SER	0	0.069	-0.059	11.419	0.048	0.048	0.000	0.000	0.000	0.000
17	D	142	SER	0	-0.027	0.078	12.654	0.016	0.016	0.000	0.000	0.000	0.000
18	D	143	ASP	0	0.024	-0.116	12.462	0.028	0.028	0.000	0.000	0.000	0.000
19	D	143	ASP	-1	-0.924	-0.796	11.827	0.054	0.054	0.000	0.000	0.000	0.000
20	D	144	ILE	0	0.094	-0.098	13.544	0.049	0.049	0.000	0.000	0.000	0.000
21	D	144	ILE	0	-0.076	0.124	12.587	-0.004	-0.004	0.000	0.000	0.000	0.000
22	D	145	SER	0	0.022	-0.094	15.394	0.024	0.024	0.000	0.000	0.000	0.000
23	D	145	SER	0	-0.056	0.038	15.283	-0.008	-0.008	0.000	0.000	0.000	0.000
24	D	146	PHE	0	0.128	-0.035	17.122	0.009	0.009	0.000	0.000	0.000	0.000
25	D	146	PHE	0	-0.093	0.077	17.663	0.010	0.010	0.000	0.000	0.000	0.000
26	D	147	GLN	0	0.085	-0.103	18.231	0.017	0.017	0.000	0.000	0.000	0.000
27	D	147	GLN	0	-0.069	0.101	18.567	0.011	0.011	0.000	0.000	0.000	0.000
28	D	148	VAL	0	0.052	-0.121	19.361	0.019	0.019	0.000	0.000	0.000	0.000
29	D	148	VAL	0	-0.072	0.115	18.918	-0.001	-0.001	0.000	0.000	0.000	0.000
30	D	149	GLU	0	0.088	-0.118	21.123	0.005	0.005	0.000	0.000	0.000	0.000
31	D	149	GLU	-1	-0.998	-0.839	21.821	-0.097	-0.097	0.000	0.000	0.000	0.000
32	D	150	ARG	0	0.090	-0.121	23.014	0.008	0.008	0.000	0.000	0.000	0.000
33	D	150	ARG	1	0.830	1.070	22.218	0.036	0.036	0.000	0.000	0.000	0.000
34	D	151	LEU	0	-0.035	-0.139	23.887	0.012	0.012	0.000	0.000	0.000	0.000
35	D	151	LEU	0	-0.085	0.101	22.183	-0.001	-0.001	0.000	0.000	0.000	0.000
36	D	152	ALA	0	0.096	-0.110	25.341	0.006	0.006	0.000	0.000	0.000	0.000
37	D	152	ALA	0	-0.060	0.114	25.692	-0.002	-0.002	0.000	0.000	0.000	0.000
38	D	153	GLY	0	-0.022	-0.097	27.249	0.005	0.005	0.000	0.000	0.000	0.000
39	D	154	GLN	0	0.119	0.000	28.768	0.006	0.006	0.000	0.000	0.000	0.000
40	D	154	GLN	0	-0.119	0.100	29.166	0.003	0.003	0.000	0.000	0.000	0.000
41	D	155	LEU	0	0.104	-0.106	29.625	0.006	0.006	0.000	0.000	0.000	0.000
42	D	155	LEU	0	-0.085	0.116	28.942	-0.001	-0.001	0.000	0.000	0.000	0.000
43	D	156	SER	0	0.040	-0.064	31.241	0.002	0.002	0.000	0.000	0.000	0.000
44	D	156	SER	0	-0.014	0.081	31.917	0.001	0.001	0.000	0.000	0.000	0.000
45	D	157	ALA	0	0.113	-0.095	33.213	0.002	0.002	0.000	0.000	0.000	0.000
46	D	157	ALA	0	-0.084	0.104	34.214	0.001	0.001	0.000	0.000	0.000	0.000
47	D	158	PHE	0	-0.015	-0.125	34.386	0.004	0.004	0.000	0.000	0.000	0.000
48	D	158	PHE	0	-0.018	0.086	32.556	0.001	0.001	0.000	0.000	0.000	0.000
49	D	159	ASP	0	0.102	-0.090	35.220	0.003	0.003	0.000	0.000	0.000	0.000
50	D	159	ASP	-1	-0.976	-0.849	35.107	-0.060	-0.060	0.000	0.000	0.000	0.000
51	D	160	THR	0	0.024	-0.072	36.840	0.001	0.001	0.000	0.000	0.000	0.000
52	D	160	THR	0	-0.087	0.056	37.479	0.002	0.002	0.000	0.000	0.000	0.000
53	D	161	VAL	0	0.047	-0.124	39.048	0.002	0.002	0.000	0.000	0.000	0.000
54	D	161	VAL	0	-0.090	0.109	39.495	0.000	0.000	0.000	0.000	0.000	0.000
55	D	162	ILE	0	0.098	-0.092	39.842	0.003	0.003	0.000	0.000	0.000	0.000
56	D	162	ILE	0	-0.063	0.111	37.739	0.000	0.000	0.000	0.000	0.000	0.000
57	D	163	GLY	0	-0.045	-0.119	40.783	0.001	0.001	0.000	0.000	0.000	0.000
58	D	164	LYS	0	-0.068	-0.045	42.390	0.000	0.000	0.000	0.000	0.000	0.000
59	D	164	LYS	1	0.878	1.079	43.108	0.039	0.039	0.000	0.000	0.000	0.000
60	D	165	GLY	0	-0.004	-0.115	45.183	0.002	0.002	0.000	0.000	0.000	0.000
61	D	166	GLY	0	0.016	0.017	44.668	0.001	0.001	0.000	0.000	0.000	0.000
62	D	167	LYS	0	0.121	0.007	43.458	-0.002	-0.002	0.000	0.000	0.000	0.000
63	D	167	LYS	1	0.774	1.025	43.374	0.037	0.037	0.000	0.000	0.000	0.000
64	D	168	VAL	0	0.042	-0.125	39.083	0.003	0.003	0.000	0.000	0.000	0.000
65	D	168	VAL	0	-0.057	0.131	36.970	0.000	0.000	0.000	0.000	0.000	0.000
66	D	169	GLU	0	0.145	-0.110	39.470	-0.001	-0.001	0.000	0.000	0.000	0.000
67	D	169	GLU	-1	-0.943	-0.791	38.393	-0.029	-0.029	0.000	0.000	0.000	0.000
68	D	170	GLU	0	0.142	-0.090	37.705	-0.002	-0.002	0.000	0.000	0.000	0.000
69	D	170	GLU	-1	-0.873	-0.786	37.862	-0.051	-0.051	0.000	0.000	0.000	0.000
70	D	171	LYS	0	0.123	-0.089	35.899	-0.005	-0.005	0.000	0.000	0.000	0.000
71	D	171	LYS	1	0.771	1.016	35.264	0.031	0.031	0.000	0.000	0.000	0.000
72	D	172	ASN	0	0.029	-0.092	33.767	-0.003	-0.003	0.000	0.000	0.000	0.000
73	D	172	ASN	0	-0.098	0.057	34.523	0.001	0.001	0.000	0.000	0.000	0.000
74	D	173	LEU	0	0.090	-0.103	32.574	-0.003	-0.003	0.000	0.000	0.000	0.000
75	D	173	LEU	0	-0.076	0.125	34.736	0.000	0.000	0.000	0.000	0.000	0.000
76	D	174	GLU	0	0.131	-0.112	31.892	-0.008	-0.008	0.000	0.000	0.000	0.000
77	D	174	GLU	-1	-0.971	-0.808	32.941	-0.056	-0.056	0.000	0.000	0.000	0.000
78	D	175	ASN	0	0.043	-0.123	29.941	-0.007	-0.007	0.000	0.000	0.000	0.000
79	D	175	ASN	0	-0.106	0.068	30.123	0.005	0.005	0.000	0.000	0.000	0.000
80	D	176	LEU	0	0.119	-0.085	28.062	-0.004	-0.004	0.000	0.000	0.000	0.000
81	D	176	LEU	0	-0.108	0.106	27.215	0.001	0.001	0.000	0.000	0.000	0.000
82	D	177	MET	0	0.124	-0.103	26.947	-0.010	-0.010	0.000	0.000	0.000	0.000
83	D	177	MET	0	-0.106	0.124	28.298	-0.003	-0.003	0.000	0.000	0.000	0.000
84	D	178	GLU	0	0.061	-0.135	25.907	-0.015	-0.015	0.000	0.000	0.000	0.000
85	D	178	GLU	-1	-0.910	-0.814	23.706	-0.092	-0.092	0.000	0.000	0.000	0.000
86	D	179	MET	0	0.096	-0.066	23.417	-0.014	-0.014	0.000	0.000	0.000	0.000
87	D	179	MET	0	-0.120	0.073	23.949	0.003	0.003	0.000	0.000	0.000	0.000
88	D	180	LEU	0	0.022	-0.110	22.013	-0.014	-0.014	0.000	0.000	0.000	0.000
89	D	180	LEU	0	-0.058	0.104	23.871	-0.001	-0.001	0.000	0.000	0.000	0.000
90	D	181	MET	0	0.152	-0.089	21.489	-0.024	-0.024	0.000	0.000	0.000	0.000
91	D	181	MET	0	-0.084	0.117	23.174	-0.002	-0.002	0.000	0.000	0.000	0.000
92	D	182	ASN	0	0.109	-0.091	20.254	-0.026	-0.026	0.000	0.000	0.000	0.000
93	D	182	ASN	0	-0.158	0.057	19.196	-0.008	-0.008	0.000	0.000	0.000	0.000
94	D	183	GLN	0	0.002	-0.132	17.448	-0.019	-0.019	0.000	0.000	0.000	0.000
95	D	183	GLN	0	-0.034	0.086	17.304	-0.014	-0.014	0.000	0.000	0.000	0.000
96	D	184	LEU	0	0.123	-0.071	16.545	-0.049	-0.049	0.000	0.000	0.000	0.000
97	D	184	LEU	0	-0.070	0.125	18.381	0.005	0.005	0.000	0.000	0.000	0.000
98	D	185	VAL	0	0.091	-0.091	16.903	-0.043	-0.043	0.000	0.000	0.000	0.000
99	D	185	VAL	0	-0.095	0.094	17.353	0.003	0.003	0.000	0.000	0.000	0.000
100	D	186	LYS	0	0.077	-0.104	13.783	-0.055	-0.055	0.000	0.000	0.000	0.000
101	D	186	LYS	1	0.778	1.021	13.708	0.144	0.144	0.000	0.000	0.000	0.000
102	D	187	LEU	0	0.144	-0.067	12.162	-0.093	-0.093	0.000	0.000	0.000	0.000
103	D	187	LEU	0	-0.177	0.078	12.574	0.000	0.000	0.000	0.000	0.000	0.000
104	D	188	ASP	0	0.040	-0.113	11.893	-0.141	-0.141	0.000	0.000	0.000	0.000
105	D	188	ASP	-1	-0.946	-0.811	15.421	-0.382	-0.382	0.000	0.000	0.000	0.000
106	D	189	ALA	0	0.099	-0.101	11.755	-0.059	-0.059	0.000	0.000	0.000	0.000
107	D	189	ALA	0	-0.105	0.088	11.535	0.018	0.018	0.000	0.000	0.000	0.000
108	D	190	ILE	0	-0.016	-0.128	7.999	-0.120	-0.120	0.000	0.000	0.000	0.000
109	D	190	ILE	0	-0.127	0.075	6.800	-0.045	-0.045	0.000	0.000	0.000	0.000
110	D	191	SER	0	0.017	-0.062	6.916	0.208	0.208	0.000	0.000	0.000	0.000
111	D	191	SER	0	-0.029	0.077	6.571	-0.211	-0.211	0.000	0.000	0.000	0.000
112	D	192	GLY	0	0.012	-0.125	6.432	-0.717	-0.717	0.000	0.000	0.000	0.000
113	D	193	ASP	0	-0.021	-0.048	7.601	0.286	0.286	0.000	0.000	0.000	0.000
114	D	193	ASP	-1	-0.918	-0.804	7.667	-1.008	-1.008	0.000	0.000	0.000	0.000
115	D	194	GLY	0	0.050	-0.089	9.524	-0.053	-0.053	0.000	0.000	0.000	0.000
116	D	195	ASP	0	0.113	-0.001	12.256	-0.031	-0.031	0.000	0.000	0.000	0.000
117	D	195	ASP	-1	-0.855	-0.780	12.562	-0.430	-0.430	0.000	0.000	0.000	0.000
118	D	196	VAL	0	0.055	-0.115	9.189	0.164	0.164	0.000	0.000	0.000	0.000
119	D	196	VAL	0	-0.056	0.125	7.474	-0.033	-0.033	0.000	0.000	0.000	0.000
120	D	197	LYS	0	0.134	-0.083	10.710	0.000	0.000	0.000	0.000	0.000	0.000
121	D	197	LYS	1	0.873	1.086	11.727	0.465	0.465	0.000	0.000	0.000	0.000
122	D	198	LEU	0	0.055	-0.103	12.815	0.062	0.062	0.000	0.000	0.000	0.000
123	D	198	LEU	0	-0.103	0.090	15.675	0.004	0.004	0.000	0.000	0.000	0.000
124	D	199	LYS	0	0.041	-0.110	14.580	0.066	0.066	0.000	0.000	0.000	0.000
125	D	199	LYS	1	0.772	0.988	13.475	0.374	0.374	0.000	0.000	0.000	0.000
126	D	200	LYS	0	0.107	-0.068	13.182	0.085	0.085	0.000	0.000	0.000	0.000
127	D	200	LYS	1	0.769	0.991	12.325	0.488	0.488	0.000	0.000	0.000	0.000
128	D	201	LYS	0	0.089	-0.055	14.422	0.036	0.036	0.000	0.000	0.000	0.000
129	D	201	LYS	1	0.753	0.963	17.476	0.256	0.256	0.000	0.000	0.000	0.000
130	D	202	MET	0	0.195	-0.057	17.517	0.024	0.024	0.000	0.000	0.000	0.000
131	D	202	MET	0	-0.134	0.077	19.377	0.010	0.010	0.000	0.000	0.000	0.000
132	D	203	GLN	0	0.049	-0.105	17.307	0.043	0.043	0.000	0.000	0.000	0.000
133	D	203	GLN	0	-0.102	0.091	16.560	0.022	0.022	0.000	0.000	0.000	0.000
134	D	204	GLU	0	0.128	-0.136	18.069	0.035	0.035	0.000	0.000	0.000	0.000
135	D	204	GLU	-1	-0.863	-0.798	17.479	-0.369	-0.369	0.000	0.000	0.000	0.000
136	D	205	GLU	0	0.108	-0.061	19.301	0.023	0.023	0.000	0.000	0.000	0.000
137	D	205	GLU	-1	-0.970	-0.810	21.794	-0.223	-0.223	0.000	0.000	0.000	0.000
138	D	206	ARG	0	0.032	-0.110	21.736	0.023	0.023	0.000	0.000	0.000	0.000
139	D	206	ARG	1	0.813	1.051	21.754	0.161	0.161	0.000	0.000	0.000	0.000
140	D	207	LEU	0	0.028	-0.130	21.610	0.025	0.025	0.000	0.000	0.000	0.000
141	D	207	LEU	0	-0.061	0.110	18.922	-0.001	-0.001	0.000	0.000	0.000	0.000
142	D	208	HIS	0	0.061	-0.105	22.902	0.016	0.016	0.000	0.000	0.000	0.000
143	D	208	HIS	0	-0.032	0.115	21.377	0.011	0.011	0.000	0.000	0.000	0.000
144	D	209	LYS	0	0.166	-0.032	25.051	0.012	0.012	0.000	0.000	0.000	0.000
145	D	209	LYS	1	0.833	1.051	26.850	0.112	0.112	0.000	0.000	0.000	0.000
146	D	210	TYR	0	-0.025	-0.132	26.261	0.013	0.013	0.000	0.000	0.000	0.000
147	D	210	TYR	0	-0.052	0.081	24.045	0.001	0.001	0.000	0.000	0.000	0.000
148	D	211	VAL	0	0.128	-0.075	26.678	0.014	0.014	0.000	0.000	0.000	0.000
149	D	211	VAL	0	-0.061	0.107	25.129	-0.001	-0.001	0.000	0.000	0.000	0.000
150	D	212	GLU	0	0.129	-0.115	28.008	0.008	0.008	0.000	0.000	0.000	0.000
151	D	212	GLU	-1	-0.997	-0.837	29.110	-0.126	-0.126	0.000	0.000	0.000	0.000
152	D	213	ALA	0	0.076	-0.088	30.587	0.008	0.008	0.000	0.000	0.000	0.000
153	D	213	ALA	0	-0.100	0.086	31.163	0.000	0.000	0.000	0.000	0.000	0.000
154	D	214	LEU	0	0.072	-0.128	31.059	0.009	0.009	0.000	0.000	0.000	0.000
155	D	214	LEU	0	-0.115	0.107	29.486	0.000	0.000	0.000	0.000	0.000	0.000
156	D	215	ASP	0	0.070	-0.131	32.237	0.008	0.008	0.000	0.000	0.000	0.000
157	D	215	ASP	-1	-0.970	-0.824	31.703	-0.097	-0.097	0.000	0.000	0.000	0.000
158	D	216	LEU	0	0.055	-0.125	33.957	0.005	0.005	0.000	0.000	0.000	0.000
159	D	216	LEU	0	-0.098	0.107	35.375	0.001	0.001	0.000	0.000	0.000	0.000
160	D	217	LEU	0	0.050	-0.117	35.584	0.005	0.005	0.000	0.000	0.000	0.000
161	D	217	LEU	0	-0.093	0.092	34.065	0.001	0.001	0.000	0.000	0.000	0.000
162	D	218	LYS	0	0.074	-0.096	36.149	0.006	0.006	0.000	0.000	0.000	0.000
163	D	218	LYS	1	0.819	1.020	33.832	0.065	0.065	0.000	0.000	0.000	0.000
164	D	219	ILE	0	0.061	-0.068	37.550	0.004	0.004	0.000	0.000	0.000	0.000
165	D	219	ILE	0	-0.092	0.090	38.302	0.000	0.000	0.000	0.000	0.000	0.000
166	D	220	LYS	0	0.066	-0.092	40.085	0.003	0.003	0.000	0.000	0.000	0.000
167	D	220	LYS	1	0.794	1.030	40.486	0.045	0.045	0.000	0.000	0.000	0.000
168	D	221	ASN	0	0.032	-0.083	40.568	0.003	0.003	0.000	0.000	0.000	0.000
169	D	221	ASN	0	-0.117	0.026	39.931	0.002	0.002	0.000	0.000	0.000	0.000
170	D	222	SER	0	-0.124	-0.165	41.228	0.003	0.003	0.000	0.000	0.000	0.000
171	D	222	SER	0	0.072	0.071	40.076	0.000	0.000	0.000	0.000	0.000	0.000

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