FMO DATABASE

FMODB ID: K2573

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	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	143
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-313955.56173
FMO2-HF: Nuclear repulsion	283553.621106
FMO2-HF: Total energy	-30401.940623
FMO2-MP2: Total energy	-30485.007247

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.
0.347	2.119	-0.012	-0.846	-0.915	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 : 0.180 / q_NPA : 0.008

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	-0.065	0.136	4.265	-0.070	0.328	0.002	-0.183	-0.217	0.000
5	A	1164	LEU	0	0.054	-0.092	3.801	-0.819	0.468	-0.013	-0.657	-0.618	0.003
6	A	1164	LEU	0	-0.097	0.088	4.029	0.028	0.115	-0.001	-0.006	-0.080	0.000
7	A	1165	SER	0	0.111	-0.048	6.115	0.448	0.448	0.000	0.000	0.000	0.000
8	A	1165	SER	0	-0.046	0.059	10.191	0.073	0.073	0.000	0.000	0.000	0.000
9	A	1166	GLU	0	0.038	-0.138	8.711	0.156	0.156	0.000	0.000	0.000	0.000
10	A	1166	GLU	-1	-0.944	-0.809	10.836	0.158	0.158	0.000	0.000	0.000	0.000
11	A	1167	LEU	0	0.105	-0.106	10.946	0.113	0.113	0.000	0.000	0.000	0.000
12	A	1167	LEU	0	-0.090	0.108	12.428	-0.026	-0.026	0.000	0.000	0.000	0.000
13	A	1168	SER	0	0.054	-0.069	11.399	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	1168	SER	0	-0.027	0.061	9.551	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	1169	GLN	0	0.117	-0.106	11.791	0.039	0.039	0.000	0.000	0.000	0.000
16	A	1169	GLN	0	-0.093	0.122	11.394	0.079	0.079	0.000	0.000	0.000	0.000
17	A	1170	GLY	0	-0.014	-0.104	13.121	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	1171	LEU	0	0.097	-0.002	15.760	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	1171	LEU	0	-0.089	0.104	15.337	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	1172	ALA	0	0.113	-0.087	16.034	-0.056	-0.056	0.000	0.000	0.000	0.000
21	A	1172	ALA	0	-0.063	0.108	15.443	0.026	0.026	0.000	0.000	0.000	0.000
22	A	1173	VAL	0	0.023	-0.128	17.353	0.000	0.000	0.000	0.000	0.000	0.000
23	A	1173	VAL	0	-0.078	0.107	16.776	0.003	0.003	0.000	0.000	0.000	0.000
24	A	1174	GLU	0	0.147	-0.099	19.111	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	1174	GLU	-1	-0.996	-0.835	21.034	0.092	0.092	0.000	0.000	0.000	0.000
26	A	1175	LEU	0	0.067	-0.119	20.846	-0.024	-0.024	0.000	0.000	0.000	0.000
27	A	1175	LEU	0	-0.112	0.108	20.047	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	1176	MET	0	0.103	-0.107	21.355	-0.028	-0.028	0.000	0.000	0.000	0.000
29	A	1176	MET	0	-0.101	0.100	21.071	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	1177	GLU	0	0.090	-0.109	22.880	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	1177	GLU	-1	-0.975	-0.839	23.929	0.205	0.205	0.000	0.000	0.000	0.000
32	A	1178	ARG	0	0.024	-0.111	25.094	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	1178	ARG	1	0.817	1.031	25.698	-0.101	-0.101	0.000	0.000	0.000	0.000
34	A	1179	VAL	0	0.128	-0.079	26.121	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	1179	VAL	0	-0.078	0.099	25.363	0.002	0.002	0.000	0.000	0.000	0.000
36	A	1180	MET	0	0.106	-0.103	26.975	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	1180	MET	0	-0.131	0.106	26.827	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	1181	MET	0	0.134	-0.104	28.595	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	1181	MET	0	-0.123	0.096	29.805	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	1182	GLU	0	0.026	-0.173	30.880	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	1182	GLU	-1	-0.984	-0.814	31.482	0.114	0.114	0.000	0.000	0.000	0.000
42	A	1183	PHE	0	0.112	-0.081	31.627	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	1183	PHE	0	-0.091	0.112	30.552	0.003	0.003	0.000	0.000	0.000	0.000
44	A	1184	VAL	0	0.091	-0.112	32.975	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	1184	VAL	0	-0.070	0.117	32.278	0.000	0.000	0.000	0.000	0.000	0.000
46	A	1185	ARG	0	0.077	-0.080	34.767	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	1185	ARG	1	0.846	1.043	35.156	-0.091	-0.091	0.000	0.000	0.000	0.000
48	A	1186	GLU	0	0.037	-0.159	36.453	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	1186	GLU	-1	-0.987	-0.806	35.719	0.114	0.114	0.000	0.000	0.000	0.000
50	A	1187	THR	0	0.016	-0.088	37.185	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	1187	THR	0	-0.042	0.063	36.104	0.002	0.002	0.000	0.000	0.000	0.000
52	A	1188	CYS	0	0.083	-0.114	38.740	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	1188	CYS	0	-0.137	0.076	38.061	0.000	0.000	0.000	0.000	0.000	0.000
54	A	1189	SER	0	0.041	-0.061	40.782	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	1189	SER	0	-0.061	0.058	41.632	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	1190	GLN	0	0.089	-0.110	41.966	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	1190	GLN	0	-0.104	0.102	42.093	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	1191	GLU	0	0.065	-0.132	42.870	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	1191	GLU	-1	-1.022	-0.845	41.797	0.108	0.108	0.000	0.000	0.000	0.000
60	A	1192	LEU	0	0.089	-0.112	44.507	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	1192	LEU	0	-0.075	0.114	45.681	0.000	0.000	0.000	0.000	0.000	0.000
62	A	1193	LYS	0	0.076	-0.112	46.499	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	1193	LYS	1	0.878	1.089	46.942	-0.068	-0.068	0.000	0.000	0.000	0.000
64	A	1194	ASN	0	0.087	-0.075	47.526	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	1194	ASN	0	-0.052	0.101	45.747	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	1195	ALA	0	0.127	-0.106	48.812	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	1195	ALA	0	-0.081	0.127	49.065	0.000	0.000	0.000	0.000	0.000	0.000
68	A	1196	VAL	0	0.059	-0.116	50.653	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	1196	VAL	0	-0.083	0.102	50.934	0.000	0.000	0.000	0.000	0.000	0.000
70	A	1197	GLU	0	0.115	-0.124	52.234	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	1197	GLU	-1	-1.049	-0.840	51.985	0.064	0.064	0.000	0.000	0.000	0.000
72	A	1198	THR	0	-0.042	-0.120	53.308	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	1198	THR	0	-0.039	0.063	52.528	0.001	0.001	0.000	0.000	0.000	0.000
74	A	1199	ASP	0	0.098	-0.099	54.758	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	1199	ASP	-1	-0.921	-0.815	55.177	0.057	0.057	0.000	0.000	0.000	0.000
76	A	1200	GLN	0	0.080	-0.098	56.582	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	1200	GLN	0	-0.083	0.110	57.327	0.001	0.001	0.000	0.000	0.000	0.000
78	A	1201	ARG	0	0.079	-0.103	58.174	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	1201	ARG	1	0.857	1.061	54.251	-0.062	-0.062	0.000	0.000	0.000	0.000
80	A	1202	VAL	0	0.067	-0.106	59.263	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	1202	VAL	0	-0.101	0.101	58.340	0.000	0.000	0.000	0.000	0.000	0.000
82	A	1203	ARG	0	0.051	-0.096	60.770	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	1203	ARG	1	0.809	1.019	58.352	-0.051	-0.051	0.000	0.000	0.000	0.000
84	A	1204	VAL	0	0.069	-0.080	62.630	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	1204	VAL	0	-0.061	0.101	62.728	0.000	0.000	0.000	0.000	0.000	0.000
86	A	1205	ALA	0	0.120	-0.086	64.073	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	1205	ALA	0	-0.059	0.117	64.384	0.000	0.000	0.000	0.000	0.000	0.000
88	A	1206	ARG	0	0.155	-0.063	65.085	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	1206	ARG	1	0.827	1.048	61.566	-0.048	-0.048	0.000	0.000	0.000	0.000
90	A	1207	CYS	0	0.077	-0.098	66.696	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	1207	CYS	0	-0.167	0.055	66.027	0.000	0.000	0.000	0.000	0.000	0.000
92	A	1208	CYS	0	0.109	-0.097	68.548	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	1208	CYS	0	-0.152	0.073	68.360	0.000	0.000	0.000	0.000	0.000	0.000
94	A	1209	GLU	0	0.064	-0.116	69.935	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	1209	GLU	-1	-1.003	-0.848	68.703	0.045	0.045	0.000	0.000	0.000	0.000
96	A	1210	ASP	0	0.132	-0.100	71.124	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	1210	ASP	-1	-1.022	-0.861	70.488	0.040	0.040	0.000	0.000	0.000	0.000
98	A	1211	VAL	0	0.036	-0.101	72.773	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	1211	VAL	0	-0.091	0.084	72.626	0.000	0.000	0.000	0.000	0.000	0.000
100	A	1212	CYS	0	0.142	-0.087	74.427	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	1212	CYS	0	-0.148	0.081	75.040	0.000	0.000	0.000	0.000	0.000	0.000
102	A	1213	ALA	0	0.108	-0.115	75.728	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	1213	ALA	0	-0.099	0.109	76.013	0.000	0.000	0.000	0.000	0.000	0.000
104	A	1214	HIS	0	0.129	-0.046	77.109	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	1214	HIS	0	-0.144	0.043	77.204	0.000	0.000	0.000	0.000	0.000	0.000
106	A	1215	LEU	0	0.040	-0.109	78.825	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	1215	LEU	0	-0.105	0.086	78.473	0.000	0.000	0.000	0.000	0.000	0.000
108	A	1216	VAL	0	0.056	-0.084	80.375	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	1216	VAL	0	-0.075	0.085	80.335	0.000	0.000	0.000	0.000	0.000	0.000
110	A	1217	ASP	0	0.055	-0.112	81.705	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	1217	ASP	-1	-0.899	-0.821	80.810	0.029	0.029	0.000	0.000	0.000	0.000
112	A	1218	LEU	0	0.114	-0.090	83.134	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	1218	LEU	0	-0.142	0.085	83.317	0.000	0.000	0.000	0.000	0.000	0.000
114	A	1219	PHE	0	0.052	-0.126	84.841	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	1219	PHE	0	-0.046	0.103	82.628	0.000	0.000	0.000	0.000	0.000	0.000
116	A	1220	LEU	0	0.135	-0.060	86.153	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	1220	LEU	0	-0.119	0.083	85.701	0.000	0.000	0.000	0.000	0.000	0.000
118	A	1221	VAL	0	0.007	-0.132	87.532	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	1221	VAL	0	-0.067	0.100	87.093	0.000	0.000	0.000	0.000	0.000	0.000
120	A	1222	GLU	0	0.052	-0.143	89.408	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	1222	GLU	-1	-1.007	-0.825	90.353	0.022	0.022	0.000	0.000	0.000	0.000
122	A	1223	GLU	0	0.074	-0.151	90.791	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	1223	GLU	-1	-0.985	-0.809	89.228	0.025	0.025	0.000	0.000	0.000	0.000
124	A	1224	ILE	0	0.088	-0.137	92.003	0.000	0.000	0.000	0.000	0.000	0.000
125	A	1224	ILE	0	-0.118	0.105	89.852	0.000	0.000	0.000	0.000	0.000	0.000
126	A	1225	PHE	0	0.060	-0.095	93.607	0.000	0.000	0.000	0.000	0.000	0.000
127	A	1225	PHE	0	-0.109	0.075	94.628	0.000	0.000	0.000	0.000	0.000	0.000
128	A	1226	GLN	0	0.010	-0.157	95.584	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	1226	GLN	0	-0.046	0.133	94.506	0.000	0.000	0.000	0.000	0.000	0.000
130	A	1227	THR	0	0.042	-0.059	96.383	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	1227	THR	0	-0.020	0.073	95.491	0.000	0.000	0.000	0.000	0.000	0.000
132	A	1228	ALA	0	0.160	-0.075	97.868	0.000	0.000	0.000	0.000	0.000	0.000
133	A	1228	ALA	0	-0.108	0.096	98.369	0.000	0.000	0.000	0.000	0.000	0.000
134	A	1229	LYS	0	-0.002	-0.132	99.799	0.000	0.000	0.000	0.000	0.000	0.000
135	A	1229	LYS	1	0.819	1.058	100.395	-0.019	-0.019	0.000	0.000	0.000	0.000
136	A	1230	GLU	0	0.147	-0.105	101.315	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	1230	GLU	-1	-1.019	-0.826	100.852	0.020	0.020	0.000	0.000	0.000	0.000
138	A	1231	THR	0	-0.058	-0.097	102.560	0.000	0.000	0.000	0.000	0.000	0.000
139	A	1231	THR	0	-0.074	0.043	101.455	0.000	0.000	0.000	0.000	0.000	0.000
140	A	1232	LEU	0	-0.026	-0.144	104.198	0.000	0.000	0.000	0.000	0.000	0.000
141	A	1232	LEU	0	-0.109	0.088	103.896	0.000	0.000	0.000	0.000	0.000	0.000
142	A	1233	GLN	0	-0.038	-0.105	106.716	0.000	0.000	0.000	0.000	0.000	0.000
143	A	1233	GLN	0	0.025	0.023	110.952	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)