FMO DATABASE

FMODB ID: QN67Y

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	OptAll
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	-313946.456099
FMO2-HF: Nuclear repulsion	283543.057509
FMO2-HF: Total energy	-30403.39859
FMO2-MP2: Total energy	-30486.41761

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.
0.406	1.925	-0.01	-0.604	-0.905	0.002

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 : 0.170 / q_NPA : 0.024

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	-0.080	0.122	4.189	-0.013	0.312	0.001	-0.137	-0.188	0.000
5	A	1164	LEU	0	0.036	-0.112	3.874	-0.634	0.434	-0.007	-0.541	-0.521	0.002
6	A	1164	LEU	0	-0.064	0.094	3.629	0.019	0.069	-0.002	0.075	-0.123	0.000
7	A	1165	SER	0	0.085	-0.084	5.947	0.333	0.409	-0.002	-0.001	-0.073	0.000
8	A	1165	SER	0	-0.032	0.081	9.872	0.083	0.083	0.000	0.000	0.000	0.000
9	A	1166	GLU	0	0.045	-0.108	8.920	0.145	0.145	0.000	0.000	0.000	0.000
10	A	1166	GLU	-1	-0.964	-0.822	10.791	0.065	0.065	0.000	0.000	0.000	0.000
11	A	1167	LEU	0	0.101	-0.082	10.803	0.142	0.142	0.000	0.000	0.000	0.000
12	A	1167	LEU	0	-0.075	0.102	12.462	-0.026	-0.026	0.000	0.000	0.000	0.000
13	A	1168	SER	0	0.043	-0.066	11.181	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	1168	SER	0	-0.035	0.051	9.282	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	1169	GLN	0	0.120	-0.085	11.720	0.039	0.039	0.000	0.000	0.000	0.000
16	A	1169	GLN	0	-0.090	0.109	11.341	0.122	0.122	0.000	0.000	0.000	0.000
17	A	1170	GLY	0	-0.003	-0.109	13.132	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	1171	LEU	0	0.089	0.003	15.908	0.004	0.004	0.000	0.000	0.000	0.000
19	A	1171	LEU	0	-0.076	0.098	15.706	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	1172	ALA	0	0.117	-0.066	15.918	-0.049	-0.049	0.000	0.000	0.000	0.000
21	A	1172	ALA	0	-0.081	0.088	15.312	0.027	0.027	0.000	0.000	0.000	0.000
22	A	1173	VAL	0	0.053	-0.112	17.170	0.002	0.002	0.000	0.000	0.000	0.000
23	A	1173	VAL	0	-0.100	0.096	16.673	0.003	0.003	0.000	0.000	0.000	0.000
24	A	1174	GLU	0	0.124	-0.095	19.002	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	1174	GLU	-1	-0.919	-0.793	20.781	0.078	0.078	0.000	0.000	0.000	0.000
26	A	1175	LEU	0	0.083	-0.107	20.696	-0.027	-0.027	0.000	0.000	0.000	0.000
27	A	1175	LEU	0	-0.112	0.097	20.183	0.000	0.000	0.000	0.000	0.000	0.000
28	A	1176	MET	0	0.100	-0.097	21.265	-0.025	-0.025	0.000	0.000	0.000	0.000
29	A	1176	MET	0	-0.114	0.091	20.913	0.000	0.000	0.000	0.000	0.000	0.000
30	A	1177	GLU	0	0.098	-0.092	22.798	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	1177	GLU	-1	-0.971	-0.856	23.992	0.184	0.184	0.000	0.000	0.000	0.000
32	A	1178	ARG	0	0.042	-0.101	25.043	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	1178	ARG	1	0.742	0.973	24.975	-0.097	-0.097	0.000	0.000	0.000	0.000
34	A	1179	VAL	0	0.124	-0.076	26.078	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	1179	VAL	0	-0.095	0.090	25.518	0.001	0.001	0.000	0.000	0.000	0.000
36	A	1180	MET	0	0.119	-0.094	26.946	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	1180	MET	0	-0.146	0.095	26.846	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	1181	MET	0	0.143	-0.100	28.621	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	1181	MET	0	-0.117	0.098	29.673	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	1182	GLU	0	0.022	-0.147	30.669	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	1182	GLU	-1	-0.944	-0.801	31.316	0.100	0.100	0.000	0.000	0.000	0.000
42	A	1183	PHE	0	0.153	-0.056	31.673	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	1183	PHE	0	-0.084	0.096	31.132	0.004	0.004	0.000	0.000	0.000	0.000
44	A	1184	VAL	0	0.062	-0.109	32.774	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	1184	VAL	0	-0.065	0.118	32.125	0.000	0.000	0.000	0.000	0.000	0.000
46	A	1185	ARG	0	0.118	-0.069	34.536	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	1185	ARG	1	0.756	0.998	34.623	-0.096	-0.096	0.000	0.000	0.000	0.000
48	A	1186	GLU	0	0.044	-0.144	36.391	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	1186	GLU	-1	-0.991	-0.838	35.294	0.117	0.117	0.000	0.000	0.000	0.000
50	A	1187	THR	0	0.009	-0.086	37.170	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	1187	THR	0	-0.052	0.060	36.141	0.002	0.002	0.000	0.000	0.000	0.000
52	A	1188	CYS	0	0.113	-0.108	38.645	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	1188	CYS	0	-0.158	0.066	37.812	0.000	0.000	0.000	0.000	0.000	0.000
54	A	1189	SER	0	0.027	-0.055	40.597	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	1189	SER	0	-0.069	0.055	41.599	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	1190	GLN	0	0.108	-0.088	42.036	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	1190	GLN	0	-0.052	0.138	42.044	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	1191	GLU	0	0.078	-0.120	42.882	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	1191	GLU	-1	-0.938	-0.811	42.155	0.101	0.101	0.000	0.000	0.000	0.000
60	A	1192	LEU	0	0.085	-0.103	44.530	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	1192	LEU	0	-0.078	0.101	45.276	0.000	0.000	0.000	0.000	0.000	0.000
62	A	1193	LYS	0	0.075	-0.095	46.440	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	1193	LYS	1	0.782	1.029	46.551	-0.073	-0.073	0.000	0.000	0.000	0.000
64	A	1194	ASN	0	0.083	-0.081	47.399	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	1194	ASN	0	-0.115	0.048	45.620	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	1195	ALA	0	0.153	-0.076	48.605	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	1195	ALA	0	-0.100	0.110	48.751	0.000	0.000	0.000	0.000	0.000	0.000
68	A	1196	VAL	0	0.069	-0.106	50.405	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	1196	VAL	0	-0.095	0.095	50.716	0.000	0.000	0.000	0.000	0.000	0.000
70	A	1197	GLU	0	0.108	-0.115	52.084	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	1197	GLU	-1	-0.934	-0.785	51.863	0.066	0.066	0.000	0.000	0.000	0.000
72	A	1198	THR	0	-0.028	-0.108	53.270	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	1198	THR	0	-0.033	0.073	52.335	0.000	0.000	0.000	0.000	0.000	0.000
74	A	1199	ASP	0	0.111	-0.074	54.584	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	1199	ASP	-1	-0.918	-0.798	55.001	0.055	0.055	0.000	0.000	0.000	0.000
76	A	1200	GLN	0	0.103	-0.092	56.416	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	1200	GLN	0	-0.086	0.099	57.257	0.000	0.000	0.000	0.000	0.000	0.000
78	A	1201	ARG	0	0.079	-0.085	57.909	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	1201	ARG	1	0.722	0.947	53.368	-0.062	-0.062	0.000	0.000	0.000	0.000
80	A	1202	VAL	0	0.101	-0.088	59.141	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	1202	VAL	0	-0.105	0.094	58.600	0.000	0.000	0.000	0.000	0.000	0.000
82	A	1203	ARG	0	0.063	-0.086	60.574	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	1203	ARG	1	0.739	0.960	57.310	-0.051	-0.051	0.000	0.000	0.000	0.000
84	A	1204	VAL	0	0.081	-0.068	62.349	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	1204	VAL	0	-0.082	0.092	62.483	0.000	0.000	0.000	0.000	0.000	0.000
86	A	1205	ALA	0	0.142	-0.063	63.776	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	1205	ALA	0	-0.081	0.092	64.050	0.000	0.000	0.000	0.000	0.000	0.000
88	A	1206	ARG	0	0.164	-0.051	64.944	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	1206	ARG	1	0.825	1.049	61.949	-0.046	-0.046	0.000	0.000	0.000	0.000
90	A	1207	CYS	0	0.120	-0.093	66.482	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	1207	CYS	0	-0.180	0.042	65.728	0.000	0.000	0.000	0.000	0.000	0.000
92	A	1208	CYS	0	0.102	-0.093	68.418	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	1208	CYS	0	-0.170	0.059	68.087	0.000	0.000	0.000	0.000	0.000	0.000
94	A	1209	GLU	0	0.060	-0.090	69.729	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	1209	GLU	-1	-1.005	-0.876	68.044	0.044	0.044	0.000	0.000	0.000	0.000
96	A	1210	ASP	0	0.068	-0.095	70.729	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	1210	ASP	-1	-1.006	-0.880	69.289	0.039	0.039	0.000	0.000	0.000	0.000
98	A	1211	VAL	0	0.077	-0.085	72.437	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	1211	VAL	0	-0.093	0.085	72.449	0.000	0.000	0.000	0.000	0.000	0.000
100	A	1212	CYS	0	0.155	-0.105	74.136	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	1212	CYS	0	-0.148	0.089	74.725	0.000	0.000	0.000	0.000	0.000	0.000
102	A	1213	ALA	0	0.082	-0.105	75.389	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	1213	ALA	0	-0.105	0.098	75.556	0.000	0.000	0.000	0.000	0.000	0.000
104	A	1214	HIS	0	0.086	-0.053	76.785	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	1214	HIS	0	-0.113	0.049	77.206	0.000	0.000	0.000	0.000	0.000	0.000
106	A	1215	LEU	0	0.032	-0.112	78.515	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	1215	LEU	0	-0.099	0.086	77.726	0.000	0.000	0.000	0.000	0.000	0.000
108	A	1216	VAL	0	0.078	-0.077	80.107	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	1216	VAL	0	-0.099	0.085	80.232	0.000	0.000	0.000	0.000	0.000	0.000
110	A	1217	ASP	0	0.064	-0.097	81.463	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	1217	ASP	-1	-0.949	-0.857	80.789	0.028	0.028	0.000	0.000	0.000	0.000
112	A	1218	LEU	0	0.137	-0.092	82.827	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	1218	LEU	0	-0.137	0.088	82.733	0.000	0.000	0.000	0.000	0.000	0.000
114	A	1219	PHE	0	0.033	-0.115	84.640	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	1219	PHE	0	-0.069	0.092	82.655	0.000	0.000	0.000	0.000	0.000	0.000
116	A	1220	LEU	0	0.196	-0.048	85.990	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	1220	LEU	0	-0.102	0.095	85.860	0.000	0.000	0.000	0.000	0.000	0.000
118	A	1221	VAL	0	0.034	-0.121	87.441	0.000	0.000	0.000	0.000	0.000	0.000
119	A	1221	VAL	0	-0.089	0.095	87.034	0.000	0.000	0.000	0.000	0.000	0.000
120	A	1222	GLU	0	0.070	-0.127	89.321	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	1222	GLU	-1	-0.946	-0.810	90.341	0.021	0.021	0.000	0.000	0.000	0.000
122	A	1223	GLU	0	0.103	-0.119	90.634	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	1223	GLU	-1	-0.987	-0.835	88.522	0.025	0.025	0.000	0.000	0.000	0.000
124	A	1224	ILE	0	0.110	-0.079	91.721	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	1224	ILE	0	-0.113	0.097	89.933	0.000	0.000	0.000	0.000	0.000	0.000
126	A	1225	PHE	0	0.080	-0.084	93.490	0.000	0.000	0.000	0.000	0.000	0.000
127	A	1225	PHE	0	-0.074	0.074	94.211	0.000	0.000	0.000	0.000	0.000	0.000
128	A	1226	GLN	0	-0.022	-0.162	95.237	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	1226	GLN	0	-0.110	0.082	93.944	0.000	0.000	0.000	0.000	0.000	0.000
130	A	1227	THR	0	0.064	-0.054	96.189	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	1227	THR	0	-0.043	0.043	95.167	0.000	0.000	0.000	0.000	0.000	0.000
132	A	1228	ALA	0	0.121	-0.072	97.735	0.000	0.000	0.000	0.000	0.000	0.000
133	A	1228	ALA	0	-0.114	0.083	98.102	0.000	0.000	0.000	0.000	0.000	0.000
134	A	1229	LYS	0	-0.013	-0.136	99.640	0.000	0.000	0.000	0.000	0.000	0.000
135	A	1229	LYS	1	0.757	1.018	98.639	-0.019	-0.019	0.000	0.000	0.000	0.000
136	A	1230	GLU	0	0.135	-0.082	101.242	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	1230	GLU	-1	-1.031	-0.847	100.896	0.020	0.020	0.000	0.000	0.000	0.000
138	A	1231	THR	0	-0.056	-0.109	102.230	0.000	0.000	0.000	0.000	0.000	0.000
139	A	1231	THR	0	-0.041	0.069	101.271	0.000	0.000	0.000	0.000	0.000	0.000
140	A	1232	LEU	0	0.019	-0.127	103.862	0.000	0.000	0.000	0.000	0.000	0.000
141	A	1232	LEU	0	-0.112	0.088	103.771	0.000	0.000	0.000	0.000	0.000	0.000
142	A	1233	GLN	0	-0.037	-0.119	106.417	0.000	0.000	0.000	0.000	0.000	0.000
143	A	1233	GLN	0	0.018	0.027	110.820	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)