FMO DATABASE

FMODB ID: 6G89Z

Calculation Name: 4GEH-B-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4GEH

Chain ID: B

ChEMBL ID:

UniProt ID: Q9BUL8

Base Structure: X-ray

Registration Date: 2025-07-08

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	129
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-337708.416884
FMO2-HF: Nuclear repulsion	311250.887234
FMO2-HF: Total energy	-26457.52965
FMO2-MP2: Total energy	-26531.04752

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(B:345:ASP)

Summations of interaction energy for fragment #1(B:345:ASP)

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.
-2.538	0.473	0.566	-1.853	-1.724	0.005

Interaction energy analysis for fragmet #1(B:345:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.114 / q_NPA : 0.030

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	B	346	LEU	0	-0.088	0.080	2.564	-0.753	0.245	0.576	-0.637	-0.937	0.003
5	B	347	VAL	0	0.068	-0.123	3.849	-1.638	0.375	-0.010	-1.216	-0.787	0.002
6	B	347	VAL	0	-0.112	0.099	5.996	0.151	0.151	0.000	0.000	0.000	0.000
7	B	348	GLN	0	0.088	-0.063	5.702	0.375	0.375	0.000	0.000	0.000	0.000
8	B	348	GLN	0	-0.102	0.061	6.142	0.224	0.224	0.000	0.000	0.000	0.000
9	B	349	THR	0	0.035	-0.070	5.821	-1.142	-1.142	0.000	0.000	0.000	0.000
10	B	349	THR	0	-0.034	0.057	7.301	0.289	0.289	0.000	0.000	0.000	0.000
11	B	350	LEU	0	0.092	-0.099	7.873	-0.056	-0.056	0.000	0.000	0.000	0.000
12	B	350	LEU	0	-0.040	0.114	9.897	0.009	0.009	0.000	0.000	0.000	0.000
13	B	351	SER	0	0.034	-0.070	10.701	0.110	0.110	0.000	0.000	0.000	0.000
14	B	351	SER	0	0.013	0.087	14.782	0.001	0.001	0.000	0.000	0.000	0.000
15	B	352	CYS	0	0.145	-0.050	13.505	-0.085	-0.085	0.000	0.000	0.000	0.000
16	B	352	CYS	0	-0.145	0.094	16.281	0.002	0.002	0.000	0.000	0.000	0.000
17	B	353	LEU	0	0.124	-0.093	15.422	-0.021	-0.021	0.000	0.000	0.000	0.000
18	B	353	LEU	0	-0.067	0.116	17.397	0.001	0.001	0.000	0.000	0.000	0.000
19	B	354	SER	0	0.028	-0.088	13.508	0.075	0.075	0.000	0.000	0.000	0.000
20	B	354	SER	0	-0.039	0.055	12.797	-0.055	-0.055	0.000	0.000	0.000	0.000
21	B	355	MET	0	0.135	-0.086	11.146	0.055	0.055	0.000	0.000	0.000	0.000
22	B	355	MET	0	-0.130	0.100	8.600	-0.170	-0.170	0.000	0.000	0.000	0.000
23	B	356	ILE	0	0.037	-0.075	11.904	-0.058	-0.058	0.000	0.000	0.000	0.000
24	B	356	ILE	0	-0.095	0.053	13.668	0.009	0.009	0.000	0.000	0.000	0.000
25	B	357	ILE	0	0.069	-0.080	15.110	0.044	0.044	0.000	0.000	0.000	0.000
26	B	357	ILE	0	-0.106	0.066	18.534	0.003	0.003	0.000	0.000	0.000	0.000
27	B	358	THR	0	0.056	-0.063	17.384	0.038	0.038	0.000	0.000	0.000	0.000
28	B	358	THR	0	-0.093	0.049	16.218	-0.010	-0.010	0.000	0.000	0.000	0.000
29	B	359	PRO	0	0.034	-0.084	13.552	0.072	0.072	0.000	0.000	0.000	0.000
30	B	360	ALA	0	0.217	0.054	16.567	0.060	0.060	0.000	0.000	0.000	0.000
31	B	360	ALA	0	-0.099	0.090	18.198	-0.003	-0.003	0.000	0.000	0.000	0.000
32	B	361	PHE	0	-0.001	-0.126	19.023	0.042	0.042	0.000	0.000	0.000	0.000
33	B	361	PHE	0	-0.080	0.086	21.113	-0.001	-0.001	0.000	0.000	0.000	0.000
34	B	362	ALA	0	0.159	-0.069	20.073	0.046	0.046	0.000	0.000	0.000	0.000
35	B	362	ALA	0	-0.079	0.099	19.192	0.000	0.000	0.000	0.000	0.000	0.000
36	B	363	GLU	0	0.061	-0.127	20.162	0.050	0.050	0.000	0.000	0.000	0.000
37	B	363	GLU	-1	-1.016	-0.856	17.798	-0.463	-0.463	0.000	0.000	0.000	0.000
38	B	364	LEU	0	0.069	-0.097	21.605	0.028	0.028	0.000	0.000	0.000	0.000
39	B	364	LEU	0	-0.109	0.070	23.347	0.002	0.002	0.000	0.000	0.000	0.000
40	B	365	LYS	0	0.148	-0.052	24.369	0.021	0.021	0.000	0.000	0.000	0.000
41	B	365	LYS	1	0.677	0.995	23.690	0.223	0.223	0.000	0.000	0.000	0.000
42	B	366	GLN	0	0.093	-0.116	24.480	0.023	0.023	0.000	0.000	0.000	0.000
43	B	366	GLN	0	-0.131	0.064	22.176	-0.018	-0.018	0.000	0.000	0.000	0.000
44	B	367	GLN	0	0.007	-0.109	25.741	0.014	0.014	0.000	0.000	0.000	0.000
45	B	367	GLN	0	-0.092	0.058	25.829	0.005	0.005	0.000	0.000	0.000	0.000
46	B	368	ASP	0	0.089	-0.063	27.796	0.010	0.010	0.000	0.000	0.000	0.000
47	B	368	ASP	-1	-0.936	-0.826	31.164	-0.125	-0.125	0.000	0.000	0.000	0.000
48	B	369	GLU	0	0.156	-0.083	29.235	-0.004	-0.004	0.000	0.000	0.000	0.000
49	B	369	GLU	-1	-0.955	-0.799	26.649	-0.108	-0.108	0.000	0.000	0.000	0.000
50	B	370	ASN	0	0.053	-0.073	30.001	0.000	0.000	0.000	0.000	0.000	0.000
51	B	370	ASN	0	-0.126	0.054	33.963	0.002	0.002	0.000	0.000	0.000	0.000
52	B	371	ASN	0	0.118	-0.106	32.863	0.011	0.011	0.000	0.000	0.000	0.000
53	B	371	ASN	0	-0.109	0.094	33.064	0.003	0.003	0.000	0.000	0.000	0.000
54	B	372	ALA	0	0.138	-0.090	33.125	-0.012	-0.012	0.000	0.000	0.000	0.000
55	B	372	ALA	0	-0.080	0.102	35.666	0.002	0.002	0.000	0.000	0.000	0.000
56	B	373	SER	0	0.007	-0.078	33.824	-0.005	-0.005	0.000	0.000	0.000	0.000
57	B	373	SER	0	-0.067	0.054	36.540	0.000	0.000	0.000	0.000	0.000	0.000
58	B	374	ARG	0	0.110	-0.086	32.767	-0.004	-0.004	0.000	0.000	0.000	0.000
59	B	374	ARG	1	0.674	0.966	28.246	0.172	0.172	0.000	0.000	0.000	0.000
60	B	375	ASN	0	0.078	-0.092	29.272	-0.017	-0.017	0.000	0.000	0.000	0.000
61	B	375	ASN	0	-0.110	0.081	29.555	-0.009	-0.009	0.000	0.000	0.000	0.000
62	B	376	GLN	0	0.189	-0.060	29.388	-0.015	-0.015	0.000	0.000	0.000	0.000
63	B	376	GLN	0	-0.122	0.066	33.322	0.007	0.007	0.000	0.000	0.000	0.000
64	B	377	ALA	0	0.075	-0.102	31.016	-0.006	-0.006	0.000	0.000	0.000	0.000
65	B	377	ALA	0	-0.098	0.098	32.022	0.000	0.000	0.000	0.000	0.000	0.000
66	B	378	ILE	0	0.064	-0.097	27.277	-0.008	-0.008	0.000	0.000	0.000	0.000
67	B	378	ILE	0	-0.108	0.102	25.324	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	379	GLU	0	0.092	-0.126	26.566	-0.028	-0.028	0.000	0.000	0.000	0.000
69	B	379	GLU	-1	-0.957	-0.828	26.546	-0.162	-0.162	0.000	0.000	0.000	0.000
70	B	380	GLU	0	0.082	-0.109	27.291	-0.013	-0.013	0.000	0.000	0.000	0.000
71	B	380	GLU	-1	-0.908	-0.788	31.324	-0.127	-0.127	0.000	0.000	0.000	0.000
72	B	381	LEU	0	0.102	-0.090	28.037	0.003	0.003	0.000	0.000	0.000	0.000
73	B	381	LEU	0	-0.085	0.112	26.399	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	382	GLU	0	0.075	-0.124	23.945	-0.017	-0.017	0.000	0.000	0.000	0.000
75	B	382	GLU	-1	-0.891	-0.802	21.200	-0.292	-0.292	0.000	0.000	0.000	0.000
76	B	383	LYS	0	0.126	-0.077	24.224	-0.024	-0.024	0.000	0.000	0.000	0.000
77	B	383	LYS	1	0.748	1.005	27.678	0.150	0.150	0.000	0.000	0.000	0.000
78	B	384	SER	0	-0.010	-0.120	26.588	-0.003	-0.003	0.000	0.000	0.000	0.000
79	B	384	SER	0	-0.085	0.052	28.538	0.007	0.007	0.000	0.000	0.000	0.000
80	B	385	ILE	0	0.082	-0.077	23.860	0.011	0.011	0.000	0.000	0.000	0.000
81	B	385	ILE	0	-0.078	0.090	22.005	-0.006	-0.006	0.000	0.000	0.000	0.000
82	B	386	ALA	0	0.113	-0.103	22.564	-0.028	-0.028	0.000	0.000	0.000	0.000
83	B	386	ALA	0	-0.098	0.105	22.756	0.003	0.003	0.000	0.000	0.000	0.000
84	B	387	VAL	0	0.047	-0.097	23.528	-0.008	-0.008	0.000	0.000	0.000	0.000
85	B	387	VAL	0	-0.098	0.085	27.818	0.004	0.004	0.000	0.000	0.000	0.000
86	B	388	ALA	0	0.128	-0.084	26.516	0.012	0.012	0.000	0.000	0.000	0.000
87	B	388	ALA	0	-0.111	0.086	25.656	-0.001	-0.001	0.000	0.000	0.000	0.000
88	B	389	GLU	0	0.036	-0.115	21.787	0.010	0.010	0.000	0.000	0.000	0.000
89	B	389	GLU	-1	-0.847	-0.779	19.154	-0.507	-0.507	0.000	0.000	0.000	0.000
90	B	390	ALA	0	0.076	-0.113	23.042	-0.020	-0.020	0.000	0.000	0.000	0.000
91	B	390	ALA	0	-0.086	0.102	24.457	0.006	0.006	0.000	0.000	0.000	0.000
92	B	391	ALA	0	0.054	-0.100	24.619	0.009	0.009	0.000	0.000	0.000	0.000
93	B	391	ALA	0	-0.090	0.095	28.232	0.003	0.003	0.000	0.000	0.000	0.000
94	B	392	CYS	0	0.063	-0.121	25.638	0.016	0.016	0.000	0.000	0.000	0.000
95	B	392	CYS	0	-0.177	0.083	24.917	0.005	0.005	0.000	0.000	0.000	0.000
96	B	393	PRO	0	0.044	-0.077	20.811	-0.031	-0.031	0.000	0.000	0.000	0.000
97	B	394	GLY	0	0.036	0.005	19.178	-0.008	-0.008	0.000	0.000	0.000	0.000
98	B	395	ILE	0	0.061	-0.026	20.141	-0.030	-0.030	0.000	0.000	0.000	0.000
99	B	395	ILE	0	-0.061	0.134	23.494	0.004	0.004	0.000	0.000	0.000	0.000
100	B	396	THR	0	0.028	-0.110	20.214	0.014	0.014	0.000	0.000	0.000	0.000
101	B	396	THR	0	-0.051	0.045	19.278	0.006	0.006	0.000	0.000	0.000	0.000
102	B	397	ASP	0	0.138	-0.048	18.125	-0.014	-0.014	0.000	0.000	0.000	0.000
103	B	397	ASP	-1	-0.947	-0.843	17.054	-0.661	-0.661	0.000	0.000	0.000	0.000
104	B	398	LYS	0	0.085	-0.090	18.852	-0.019	-0.019	0.000	0.000	0.000	0.000
105	B	398	LYS	1	0.739	0.990	20.568	0.505	0.505	0.000	0.000	0.000	0.000
106	B	399	MET	0	0.065	-0.116	22.254	0.016	0.016	0.000	0.000	0.000	0.000
107	B	399	MET	0	-0.093	0.104	22.527	0.014	0.014	0.000	0.000	0.000	0.000
108	B	400	VAL	0	0.047	-0.104	19.705	0.046	0.046	0.000	0.000	0.000	0.000
109	B	400	VAL	0	-0.027	0.122	18.017	-0.006	-0.006	0.000	0.000	0.000	0.000
110	B	401	LYS	0	0.150	-0.084	20.589	0.005	0.005	0.000	0.000	0.000	0.000
111	B	401	LYS	1	0.759	1.018	19.816	0.478	0.478	0.000	0.000	0.000	0.000
112	B	402	LYS	0	0.054	-0.119	21.174	0.008	0.008	0.000	0.000	0.000	0.000
113	B	402	LYS	1	0.847	1.067	25.223	0.332	0.332	0.000	0.000	0.000	0.000
114	B	403	LEU	0	0.104	-0.090	24.235	0.032	0.032	0.000	0.000	0.000	0.000
115	B	403	LEU	0	-0.088	0.113	23.448	0.002	0.002	0.000	0.000	0.000	0.000
116	B	404	ILE	0	0.037	-0.106	21.513	0.040	0.040	0.000	0.000	0.000	0.000
117	B	404	ILE	0	-0.084	0.111	19.739	-0.004	-0.004	0.000	0.000	0.000	0.000
118	B	405	GLU	0	0.119	-0.107	23.051	0.010	0.010	0.000	0.000	0.000	0.000
119	B	405	GLU	-1	-0.927	-0.833	23.241	-0.415	-0.415	0.000	0.000	0.000	0.000
120	B	406	LYS	0	0.077	-0.080	25.144	0.017	0.017	0.000	0.000	0.000	0.000
121	B	406	LYS	1	0.881	1.065	28.114	0.245	0.245	0.000	0.000	0.000	0.000
122	B	407	PHE	0	0.066	-0.100	26.671	0.025	0.025	0.000	0.000	0.000	0.000
123	B	407	PHE	0	-0.095	0.089	25.602	0.002	0.002	0.000	0.000	0.000	0.000
124	B	408	GLN	0	0.156	-0.076	25.237	0.018	0.018	0.000	0.000	0.000	0.000
125	B	408	GLN	0	-0.088	0.081	21.116	0.020	0.020	0.000	0.000	0.000	0.000
126	B	409	LYS	0	0.005	-0.062	26.248	0.009	0.009	0.000	0.000	0.000	0.000
127	B	409	LYS	1	0.803	1.035	25.014	0.380	0.380	0.000	0.000	0.000	0.000
128	B	410	CYS	0	-0.074	-0.153	29.526	0.024	0.024	0.000	0.000	0.000	0.000
129	B	410	CYS	0	0.011	0.018	31.077	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:345:ASP)