FMO DATABASE

FMODB ID: ZN13N

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	OptH
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	-335228.41658
FMO2-HF: Nuclear repulsion	308772.755929
FMO2-HF: Total energy	-26455.66065
FMO2-MP2: Total energy	-26529.148852

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.
-7.181	-3.356	0.417	-2.316	-1.927	0.013

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 : 0.066 / q_NPA : -0.009

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	-0.112	0.067	2.994	-2.618	-0.910	0.430	-1.046	-1.093	0.010
5	B	347	VAL	0	0.058	-0.100	3.831	-3.020	-0.914	-0.011	-1.270	-0.824	0.003
6	B	347	VAL	0	-0.103	0.080	6.053	0.109	0.109	0.000	0.000	0.000	0.000
7	B	348	GLN	0	0.089	-0.084	5.204	-0.314	-0.314	0.000	0.000	0.000	0.000
8	B	348	GLN	0	-0.086	0.065	6.246	0.243	0.243	0.000	0.000	0.000	0.000
9	B	349	THR	0	0.082	-0.050	5.543	-1.251	-1.240	-0.002	0.000	-0.010	0.000
10	B	349	THR	0	-0.048	-0.028	8.394	0.139	0.139	0.000	0.000	0.000	0.000
11	B	350	LEU	0	0.041	0.025	7.803	-0.280	-0.280	0.000	0.000	0.000	0.000
12	B	350	LEU	0	-0.008	0.080	9.492	0.026	0.026	0.000	0.000	0.000	0.000
13	B	351	SER	0	0.063	-0.112	10.388	0.221	0.221	0.000	0.000	0.000	0.000
14	B	351	SER	0	-0.059	0.063	11.810	0.069	0.069	0.000	0.000	0.000	0.000
15	B	352	CYS	0	0.149	-0.068	12.933	-0.126	-0.126	0.000	0.000	0.000	0.000
16	B	352	CYS	0	-0.094	0.139	15.712	0.039	0.039	0.000	0.000	0.000	0.000
17	B	353	LEU	0	0.105	-0.090	14.790	-0.043	-0.043	0.000	0.000	0.000	0.000
18	B	353	LEU	0	-0.056	0.126	17.148	0.002	0.002	0.000	0.000	0.000	0.000
19	B	354	SER	0	0.128	-0.079	13.606	0.054	0.054	0.000	0.000	0.000	0.000
20	B	354	SER	0	-0.045	0.105	11.677	0.011	0.011	0.000	0.000	0.000	0.000
21	B	355	MET	0	0.107	-0.112	11.100	0.021	0.021	0.000	0.000	0.000	0.000
22	B	355	MET	0	-0.128	0.086	7.921	-0.115	-0.115	0.000	0.000	0.000	0.000
23	B	356	ILE	0	0.021	-0.072	11.866	-0.080	-0.080	0.000	0.000	0.000	0.000
24	B	356	ILE	0	-0.099	0.074	13.206	0.014	0.014	0.000	0.000	0.000	0.000
25	B	357	ILE	0	0.053	-0.087	14.843	0.042	0.042	0.000	0.000	0.000	0.000
26	B	357	ILE	0	-0.064	0.080	18.231	0.004	0.004	0.000	0.000	0.000	0.000
27	B	358	THR	0	0.018	-0.067	16.885	0.058	0.058	0.000	0.000	0.000	0.000
28	B	358	THR	0	-0.040	0.050	15.961	-0.038	-0.038	0.000	0.000	0.000	0.000
29	B	359	PRO	0	0.012	-0.068	13.395	0.083	0.083	0.000	0.000	0.000	0.000
30	B	360	ALA	0	0.215	0.060	16.532	0.053	0.053	0.000	0.000	0.000	0.000
31	B	360	ALA	0	-0.114	0.087	18.340	0.002	0.002	0.000	0.000	0.000	0.000
32	B	361	PHE	0	0.012	-0.124	18.994	0.046	0.046	0.000	0.000	0.000	0.000
33	B	361	PHE	0	-0.052	0.096	21.184	0.004	0.004	0.000	0.000	0.000	0.000
34	B	362	ALA	0	0.105	-0.088	19.993	0.058	0.058	0.000	0.000	0.000	0.000
35	B	362	ALA	0	-0.074	0.092	19.121	-0.003	-0.003	0.000	0.000	0.000	0.000
36	B	363	GLU	0	0.082	-0.128	20.081	0.055	0.055	0.000	0.000	0.000	0.000
37	B	363	GLU	-1	-1.025	-0.842	17.865	-0.602	-0.602	0.000	0.000	0.000	0.000
38	B	364	LEU	0	0.055	-0.117	21.478	0.032	0.032	0.000	0.000	0.000	0.000
39	B	364	LEU	0	-0.127	0.075	23.264	0.006	0.006	0.000	0.000	0.000	0.000
40	B	365	LYS	0	0.092	-0.094	24.375	0.027	0.027	0.000	0.000	0.000	0.000
41	B	365	LYS	1	0.816	1.054	23.943	0.284	0.284	0.000	0.000	0.000	0.000
42	B	366	GLN	0	0.092	-0.097	24.433	0.032	0.032	0.000	0.000	0.000	0.000
43	B	366	GLN	0	-0.085	0.110	21.175	-0.030	-0.030	0.000	0.000	0.000	0.000
44	B	367	GLN	0	0.027	-0.103	25.718	0.014	0.014	0.000	0.000	0.000	0.000
45	B	367	GLN	0	-0.107	0.054	24.982	0.014	0.014	0.000	0.000	0.000	0.000
46	B	368	ASP	0	0.054	-0.092	27.776	0.012	0.012	0.000	0.000	0.000	0.000
47	B	368	ASP	-1	-0.991	-0.864	31.128	-0.174	-0.174	0.000	0.000	0.000	0.000
48	B	369	GLU	0	0.121	-0.101	29.295	0.001	0.001	0.000	0.000	0.000	0.000
49	B	369	GLU	-1	-0.994	-0.820	26.466	-0.201	-0.201	0.000	0.000	0.000	0.000
50	B	370	ASN	0	0.036	-0.045	30.068	0.001	0.001	0.000	0.000	0.000	0.000
51	B	370	ASN	0	-0.150	0.014	34.321	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	371	ASN	0	0.186	-0.088	32.564	0.014	0.014	0.000	0.000	0.000	0.000
53	B	371	ASN	0	-0.139	0.075	32.640	0.003	0.003	0.000	0.000	0.000	0.000
54	B	372	ALA	0	0.116	-0.091	32.809	-0.014	-0.014	0.000	0.000	0.000	0.000
55	B	372	ALA	0	-0.073	0.103	36.052	0.003	0.003	0.000	0.000	0.000	0.000
56	B	373	SER	0	0.041	-0.074	33.901	-0.007	-0.007	0.000	0.000	0.000	0.000
57	B	373	SER	0	-0.051	0.076	36.739	0.001	0.001	0.000	0.000	0.000	0.000
58	B	374	ARG	0	0.092	-0.085	32.466	-0.003	-0.003	0.000	0.000	0.000	0.000
59	B	374	ARG	1	0.807	1.027	27.836	0.245	0.245	0.000	0.000	0.000	0.000
60	B	375	ASN	0	0.066	-0.105	29.245	-0.017	-0.017	0.000	0.000	0.000	0.000
61	B	375	ASN	0	-0.069	0.102	29.260	-0.012	-0.012	0.000	0.000	0.000	0.000
62	B	376	GLN	0	0.188	-0.068	29.340	-0.017	-0.017	0.000	0.000	0.000	0.000
63	B	376	GLN	0	-0.120	0.098	33.409	0.005	0.005	0.000	0.000	0.000	0.000
64	B	377	ALA	0	0.098	-0.102	31.101	-0.005	-0.005	0.000	0.000	0.000	0.000
65	B	377	ALA	0	-0.104	0.107	31.881	0.001	0.001	0.000	0.000	0.000	0.000
66	B	378	ILE	0	0.055	-0.101	27.325	-0.005	-0.005	0.000	0.000	0.000	0.000
67	B	378	ILE	0	-0.118	0.084	25.385	-0.003	-0.003	0.000	0.000	0.000	0.000
68	B	379	GLU	0	0.060	-0.123	26.466	-0.030	-0.030	0.000	0.000	0.000	0.000
69	B	379	GLU	-1	-0.986	-0.846	26.818	-0.207	-0.207	0.000	0.000	0.000	0.000
70	B	380	GLU	0	0.047	-0.143	27.299	-0.012	-0.012	0.000	0.000	0.000	0.000
71	B	380	GLU	-1	-0.993	-0.842	31.255	-0.170	-0.170	0.000	0.000	0.000	0.000
72	B	381	LEU	0	0.086	-0.106	27.956	0.004	0.004	0.000	0.000	0.000	0.000
73	B	381	LEU	0	-0.096	0.112	26.260	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	382	GLU	0	0.099	-0.130	23.833	-0.009	-0.009	0.000	0.000	0.000	0.000
75	B	382	GLU	-1	-0.959	-0.835	20.642	-0.413	-0.413	0.000	0.000	0.000	0.000
76	B	383	LYS	0	0.097	-0.075	24.124	-0.023	-0.023	0.000	0.000	0.000	0.000
77	B	383	LYS	1	0.872	1.049	27.400	0.191	0.191	0.000	0.000	0.000	0.000
78	B	384	SER	0	-0.033	-0.111	26.324	0.000	0.000	0.000	0.000	0.000	0.000
79	B	384	SER	0	-0.041	0.081	28.628	0.009	0.009	0.000	0.000	0.000	0.000
80	B	385	ILE	0	0.063	-0.085	23.788	0.017	0.017	0.000	0.000	0.000	0.000
81	B	385	ILE	0	-0.064	0.093	21.973	-0.006	-0.006	0.000	0.000	0.000	0.000
82	B	386	ALA	0	0.140	-0.103	22.544	-0.022	-0.022	0.000	0.000	0.000	0.000
83	B	386	ALA	0	-0.098	0.116	22.717	0.001	0.001	0.000	0.000	0.000	0.000
84	B	387	VAL	0	0.012	-0.108	23.491	-0.004	-0.004	0.000	0.000	0.000	0.000
85	B	387	VAL	0	-0.087	0.079	27.931	0.004	0.004	0.000	0.000	0.000	0.000
86	B	388	ALA	0	0.110	-0.086	26.416	0.016	0.016	0.000	0.000	0.000	0.000
87	B	388	ALA	0	-0.101	0.092	25.675	-0.001	-0.001	0.000	0.000	0.000	0.000
88	B	389	GLU	0	0.036	-0.109	21.782	0.018	0.018	0.000	0.000	0.000	0.000
89	B	389	GLU	-1	-0.831	-0.777	19.465	-0.509	-0.509	0.000	0.000	0.000	0.000
90	B	390	ALA	0	0.075	-0.119	23.056	-0.014	-0.014	0.000	0.000	0.000	0.000
91	B	390	ALA	0	-0.094	0.105	24.442	0.005	0.005	0.000	0.000	0.000	0.000
92	B	391	ALA	0	0.057	-0.104	24.564	0.013	0.013	0.000	0.000	0.000	0.000
93	B	391	ALA	0	-0.089	0.098	28.188	0.003	0.003	0.000	0.000	0.000	0.000
94	B	392	CYS	0	0.069	-0.099	25.546	0.020	0.020	0.000	0.000	0.000	0.000
95	B	392	CYS	0	-0.196	0.051	25.993	-0.002	-0.002	0.000	0.000	0.000	0.000
96	B	393	PRO	0	0.064	-0.058	20.815	-0.030	-0.030	0.000	0.000	0.000	0.000
97	B	394	GLY	0	-0.014	-0.024	19.177	0.009	0.009	0.000	0.000	0.000	0.000
98	B	395	ILE	0	0.017	-0.052	20.241	-0.035	-0.035	0.000	0.000	0.000	0.000
99	B	395	ILE	0	-0.054	0.130	23.198	0.006	0.006	0.000	0.000	0.000	0.000
100	B	396	THR	0	0.042	-0.106	20.139	0.019	0.019	0.000	0.000	0.000	0.000
101	B	396	THR	0	-0.051	0.062	19.224	0.005	0.005	0.000	0.000	0.000	0.000
102	B	397	ASP	0	0.143	-0.090	17.902	-0.006	-0.006	0.000	0.000	0.000	0.000
103	B	397	ASP	-1	-1.010	-0.853	16.323	-0.779	-0.779	0.000	0.000	0.000	0.000
104	B	398	LYS	0	0.055	-0.105	18.686	-0.016	-0.016	0.000	0.000	0.000	0.000
105	B	398	LYS	1	0.855	1.055	21.845	0.413	0.413	0.000	0.000	0.000	0.000
106	B	399	MET	0	0.067	-0.117	22.055	0.024	0.024	0.000	0.000	0.000	0.000
107	B	399	MET	0	-0.072	0.111	22.613	0.015	0.015	0.000	0.000	0.000	0.000
108	B	400	VAL	0	0.036	-0.126	19.448	0.051	0.051	0.000	0.000	0.000	0.000
109	B	400	VAL	0	-0.030	0.146	17.762	-0.007	-0.007	0.000	0.000	0.000	0.000
110	B	401	LYS	0	0.136	-0.066	20.573	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	401	LYS	1	0.794	0.988	20.014	0.447	0.447	0.000	0.000	0.000	0.000
112	B	402	LYS	0	0.095	-0.099	21.219	0.011	0.011	0.000	0.000	0.000	0.000
113	B	402	LYS	1	0.838	1.071	24.974	0.329	0.329	0.000	0.000	0.000	0.000
114	B	403	LEU	0	0.090	-0.113	24.134	0.035	0.035	0.000	0.000	0.000	0.000
115	B	403	LEU	0	-0.113	0.119	22.938	0.002	0.002	0.000	0.000	0.000	0.000
116	B	404	ILE	0	0.018	-0.135	21.624	0.040	0.040	0.000	0.000	0.000	0.000
117	B	404	ILE	0	-0.051	0.130	19.664	-0.003	-0.003	0.000	0.000	0.000	0.000
118	B	405	GLU	0	0.117	-0.098	23.079	0.013	0.013	0.000	0.000	0.000	0.000
119	B	405	GLU	-1	-0.926	-0.798	23.660	-0.399	-0.399	0.000	0.000	0.000	0.000
120	B	406	LYS	0	0.054	-0.096	25.260	0.020	0.020	0.000	0.000	0.000	0.000
121	B	406	LYS	1	0.884	1.059	28.239	0.253	0.253	0.000	0.000	0.000	0.000
122	B	407	PHE	0	0.072	-0.090	26.642	0.028	0.028	0.000	0.000	0.000	0.000
123	B	407	PHE	0	-0.095	0.083	25.671	-0.001	-0.001	0.000	0.000	0.000	0.000
124	B	408	GLN	0	0.132	-0.076	25.224	0.017	0.017	0.000	0.000	0.000	0.000
125	B	408	GLN	0	-0.131	0.066	20.892	0.013	0.013	0.000	0.000	0.000	0.000
126	B	409	LYS	0	0.009	-0.091	26.372	0.010	0.010	0.000	0.000	0.000	0.000
127	B	409	LYS	1	0.831	1.042	24.997	0.366	0.366	0.000	0.000	0.000	0.000
128	B	410	CYS	0	-0.052	-0.131	29.500	0.018	0.018	0.000	0.000	0.000	0.000
129	B	410	CYS	0	0.012	0.037	31.251	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)