FMO DATABASE

FMODB ID: RY2N8

Calculation Name: 4DHX-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DHX

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NPA8

Base Structure: X-ray

Registration Date: 2025-07-09

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	143
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-313725.421089
FMO2-HF: Nuclear repulsion	283322.095183
FMO2-HF: Total energy	-30403.325906
FMO2-MP2: Total energy	-30486.363633

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:1162:LEU)

Summations of interaction energy for fragment #1(A:1162:LEU)

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.
0.123	2.007	-0.011	-0.917	-0.956	0.003

Interaction energy analysis for fragmet #1(A:1162:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.168 / q_NPA : 0.023

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].
4	A	1163	VAL	0	-0.087	0.126	4.171	-0.129	0.331	0.003	-0.223	-0.239	0.000
5	A	1164	LEU	0	0.049	-0.080	3.801	-0.981	0.342	-0.013	-0.675	-0.636	0.003
6	A	1164	LEU	0	-0.096	0.073	4.100	0.065	0.166	-0.001	-0.019	-0.081	0.000
7	A	1165	SER	0	0.120	-0.044	6.115	0.393	0.393	0.000	0.000	0.000	0.000
8	A	1165	SER	0	-0.051	0.056	10.169	0.064	0.064	0.000	0.000	0.000	0.000
9	A	1166	GLU	0	0.060	-0.127	8.711	0.190	0.190	0.000	0.000	0.000	0.000
10	A	1166	GLU	-1	-0.964	-0.816	10.743	0.204	0.204	0.000	0.000	0.000	0.000
11	A	1167	LEU	0	0.103	-0.099	10.942	0.100	0.100	0.000	0.000	0.000	0.000
12	A	1167	LEU	0	-0.085	0.101	12.450	-0.025	-0.025	0.000	0.000	0.000	0.000
13	A	1168	SER	0	0.051	-0.074	11.408	-0.028	-0.028	0.000	0.000	0.000	0.000
14	A	1168	SER	0	-0.022	0.060	9.545	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	1169	GLN	0	0.105	-0.095	11.778	0.031	0.031	0.000	0.000	0.000	0.000
16	A	1169	GLN	0	-0.089	0.114	11.313	0.125	0.125	0.000	0.000	0.000	0.000
17	A	1170	GLY	0	0.000	-0.106	13.099	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	1171	LEU	0	0.080	-0.002	15.752	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	1171	LEU	0	-0.081	0.101	15.628	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	1172	ALA	0	0.108	-0.076	16.034	-0.063	-0.063	0.000	0.000	0.000	0.000
21	A	1172	ALA	0	-0.065	0.097	15.489	0.027	0.027	0.000	0.000	0.000	0.000
22	A	1173	VAL	0	0.040	-0.113	17.334	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	1173	VAL	0	-0.094	0.099	16.743	0.003	0.003	0.000	0.000	0.000	0.000
24	A	1174	GLU	0	0.135	-0.092	19.085	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	1174	GLU	-1	-0.914	-0.793	21.156	0.119	0.119	0.000	0.000	0.000	0.000
26	A	1175	LEU	0	0.071	-0.108	20.841	-0.028	-0.028	0.000	0.000	0.000	0.000
27	A	1175	LEU	0	-0.098	0.102	20.212	0.000	0.000	0.000	0.000	0.000	0.000
28	A	1176	MET	0	0.094	-0.107	21.382	-0.030	-0.030	0.000	0.000	0.000	0.000
29	A	1176	MET	0	-0.099	0.096	21.043	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	1177	GLU	0	0.088	-0.098	22.900	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	1177	GLU	-1	-0.974	-0.850	23.884	0.219	0.219	0.000	0.000	0.000	0.000
32	A	1178	ARG	0	0.030	-0.115	25.067	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	1178	ARG	1	0.753	0.978	25.466	-0.125	-0.125	0.000	0.000	0.000	0.000
34	A	1179	VAL	0	0.128	-0.070	26.201	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	1179	VAL	0	-0.094	0.095	25.568	0.002	0.002	0.000	0.000	0.000	0.000
36	A	1180	MET	0	0.102	-0.102	26.997	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	1180	MET	0	-0.131	0.101	26.787	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	1181	MET	0	0.139	-0.094	28.587	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	1181	MET	0	-0.125	0.092	29.747	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	1182	GLU	0	0.020	-0.159	30.893	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	1182	GLU	-1	-0.991	-0.828	31.490	0.123	0.123	0.000	0.000	0.000	0.000
42	A	1183	PHE	0	0.130	-0.073	31.682	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	1183	PHE	0	-0.072	0.103	30.675	0.003	0.003	0.000	0.000	0.000	0.000
44	A	1184	VAL	0	0.084	-0.103	32.945	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	1184	VAL	0	-0.079	0.119	32.288	0.000	0.000	0.000	0.000	0.000	0.000
46	A	1185	ARG	0	0.097	-0.073	34.735	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	1185	ARG	1	0.851	1.044	35.092	-0.104	-0.104	0.000	0.000	0.000	0.000
48	A	1186	GLU	0	0.051	-0.159	36.500	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	1186	GLU	-1	-0.996	-0.815	35.837	0.123	0.123	0.000	0.000	0.000	0.000
50	A	1187	THR	0	-0.004	-0.090	37.210	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	1187	THR	0	-0.050	0.056	36.095	0.002	0.002	0.000	0.000	0.000	0.000
52	A	1188	CYS	0	0.111	-0.107	38.741	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	1188	CYS	0	-0.156	0.068	37.977	0.000	0.000	0.000	0.000	0.000	0.000
54	A	1189	SER	0	0.024	-0.065	40.749	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	1189	SER	0	-0.066	0.056	41.720	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	1190	GLN	0	0.089	-0.087	41.997	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	1190	GLN	0	-0.042	0.131	42.100	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	1191	GLU	0	0.101	-0.123	42.879	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	1191	GLU	-1	-0.971	-0.820	42.074	0.109	0.109	0.000	0.000	0.000	0.000
60	A	1192	LEU	0	0.067	-0.120	44.507	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	1192	LEU	0	-0.075	0.104	45.630	0.000	0.000	0.000	0.000	0.000	0.000
62	A	1193	LYS	0	0.080	-0.109	46.501	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	1193	LYS	1	0.785	1.041	46.389	-0.079	-0.079	0.000	0.000	0.000	0.000
64	A	1194	ASN	0	0.054	-0.091	47.541	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	1194	ASN	0	-0.066	0.075	45.641	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	1195	ALA	0	0.145	-0.076	48.813	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	1195	ALA	0	-0.080	0.121	49.022	0.000	0.000	0.000	0.000	0.000	0.000
68	A	1196	VAL	0	0.069	-0.107	50.653	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	1196	VAL	0	-0.095	0.099	50.965	0.000	0.000	0.000	0.000	0.000	0.000
70	A	1197	GLU	0	0.117	-0.106	52.240	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	1197	GLU	-1	-0.949	-0.788	52.111	0.070	0.070	0.000	0.000	0.000	0.000
72	A	1198	THR	0	0.000	-0.112	53.308	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	1198	THR	0	-0.044	0.078	52.499	0.000	0.000	0.000	0.000	0.000	0.000
74	A	1199	ASP	0	0.076	-0.092	54.757	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	1199	ASP	-1	-0.882	-0.793	55.186	0.060	0.060	0.000	0.000	0.000	0.000
76	A	1200	GLN	0	0.090	-0.088	56.584	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	1200	GLN	0	-0.088	0.101	57.374	0.000	0.000	0.000	0.000	0.000	0.000
78	A	1201	ARG	0	0.061	-0.117	58.175	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	1201	ARG	1	0.758	0.972	53.791	-0.066	-0.066	0.000	0.000	0.000	0.000
80	A	1202	VAL	0	0.075	-0.084	59.262	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	1202	VAL	0	-0.113	0.096	58.500	0.000	0.000	0.000	0.000	0.000	0.000
82	A	1203	ARG	0	0.078	-0.105	60.774	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	1203	ARG	1	0.755	0.979	57.616	-0.056	-0.056	0.000	0.000	0.000	0.000
84	A	1204	VAL	0	0.068	-0.059	62.630	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	1204	VAL	0	-0.077	0.097	62.798	0.000	0.000	0.000	0.000	0.000	0.000
86	A	1205	ALA	0	0.130	-0.072	64.073	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	1205	ALA	0	-0.064	0.105	64.340	0.000	0.000	0.000	0.000	0.000	0.000
88	A	1206	ARG	0	0.156	-0.050	65.086	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	1206	ARG	1	0.837	1.049	61.649	-0.051	-0.051	0.000	0.000	0.000	0.000
90	A	1207	CYS	0	0.109	-0.102	66.692	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	1207	CYS	0	-0.174	0.046	65.940	0.000	0.000	0.000	0.000	0.000	0.000
92	A	1208	CYS	0	0.105	-0.096	68.547	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	1208	CYS	0	-0.168	0.062	68.262	0.000	0.000	0.000	0.000	0.000	0.000
94	A	1209	GLU	0	0.045	-0.108	69.932	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	1209	GLU	-1	-0.991	-0.859	68.477	0.046	0.046	0.000	0.000	0.000	0.000
96	A	1210	ASP	0	0.076	-0.098	71.121	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	1210	ASP	-1	-1.015	-0.871	69.945	0.041	0.041	0.000	0.000	0.000	0.000
98	A	1211	VAL	0	0.081	-0.087	72.768	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	1211	VAL	0	-0.104	0.084	72.642	0.000	0.000	0.000	0.000	0.000	0.000
100	A	1212	CYS	0	0.156	-0.102	74.427	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	1212	CYS	0	-0.145	0.095	74.939	0.000	0.000	0.000	0.000	0.000	0.000
102	A	1213	ALA	0	0.077	-0.119	75.728	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	1213	ALA	0	-0.087	0.107	75.962	0.000	0.000	0.000	0.000	0.000	0.000
104	A	1214	HIS	0	0.081	-0.051	77.077	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	1214	HIS	0	-0.123	0.050	77.226	0.000	0.000	0.000	0.000	0.000	0.000
106	A	1215	LEU	0	0.047	-0.108	78.825	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	1215	LEU	0	-0.108	0.086	78.089	0.000	0.000	0.000	0.000	0.000	0.000
108	A	1216	VAL	0	0.079	-0.082	80.375	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	1216	VAL	0	-0.093	0.084	80.389	0.000	0.000	0.000	0.000	0.000	0.000
110	A	1217	ASP	0	0.058	-0.103	81.677	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	1217	ASP	-1	-0.928	-0.843	80.826	0.031	0.031	0.000	0.000	0.000	0.000
112	A	1218	LEU	0	0.140	-0.079	83.132	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	1218	LEU	0	-0.135	0.083	83.298	0.000	0.000	0.000	0.000	0.000	0.000
114	A	1219	PHE	0	0.042	-0.120	84.843	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	1219	PHE	0	-0.063	0.089	82.636	0.000	0.000	0.000	0.000	0.000	0.000
116	A	1220	LEU	0	0.160	-0.050	86.155	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	1220	LEU	0	-0.112	0.083	85.898	0.000	0.000	0.000	0.000	0.000	0.000
118	A	1221	VAL	0	0.024	-0.128	87.495	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	1221	VAL	0	-0.086	0.100	87.219	0.000	0.000	0.000	0.000	0.000	0.000
120	A	1222	GLU	0	0.041	-0.141	89.374	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	1222	GLU	-1	-0.962	-0.824	90.281	0.023	0.023	0.000	0.000	0.000	0.000
122	A	1223	GLU	0	0.095	-0.142	90.790	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	1223	GLU	-1	-0.969	-0.817	89.027	0.026	0.026	0.000	0.000	0.000	0.000
124	A	1224	ILE	0	0.083	-0.098	91.993	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	1224	ILE	0	-0.114	0.102	89.885	0.000	0.000	0.000	0.000	0.000	0.000
126	A	1225	PHE	0	0.067	-0.088	93.585	0.000	0.000	0.000	0.000	0.000	0.000
127	A	1225	PHE	0	-0.085	0.075	94.642	0.000	0.000	0.000	0.000	0.000	0.000
128	A	1226	GLN	0	-0.009	-0.164	95.581	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	1226	GLN	0	-0.083	0.109	93.931	0.000	0.000	0.000	0.000	0.000	0.000
130	A	1227	THR	0	0.050	-0.057	96.385	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	1227	THR	0	-0.039	0.051	95.257	0.000	0.000	0.000	0.000	0.000	0.000
132	A	1228	ALA	0	0.157	-0.060	97.855	0.000	0.000	0.000	0.000	0.000	0.000
133	A	1228	ALA	0	-0.119	0.084	98.295	0.000	0.000	0.000	0.000	0.000	0.000
134	A	1229	LYS	0	0.008	-0.112	99.772	0.000	0.000	0.000	0.000	0.000	0.000
135	A	1229	LYS	1	0.784	1.033	99.652	-0.020	-0.020	0.000	0.000	0.000	0.000
136	A	1230	GLU	0	0.154	-0.092	101.315	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	1230	GLU	-1	-1.027	-0.845	101.069	0.021	0.021	0.000	0.000	0.000	0.000
138	A	1231	THR	0	-0.058	-0.099	102.569	0.000	0.000	0.000	0.000	0.000	0.000
139	A	1231	THR	0	-0.080	0.042	101.495	0.000	0.000	0.000	0.000	0.000	0.000
140	A	1232	LEU	0	-0.010	-0.143	104.198	0.000	0.000	0.000	0.000	0.000	0.000
141	A	1232	LEU	0	-0.097	0.090	103.934	0.000	0.000	0.000	0.000	0.000	0.000
142	A	1233	GLN	0	-0.033	-0.100	106.703	0.000	0.000	0.000	0.000	0.000	0.000
143	A	1233	GLN	0	0.015	0.017	110.953	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1162:LEU)