FMO DATABASE

FMODB ID: 3KJML

Calculation Name: 4FZQ-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4FZQ

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2025-07-14

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	150
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-404801.189475
FMO2-HF: Nuclear repulsion	374476.819934
FMO2-HF: Total energy	-30324.36954
FMO2-MP2: Total energy	-30413.757323

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(A:415:SER)

Summations of interaction energy for fragment #1(A:415:SER)

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.
-4.326	-2.521	0.006	-0.913	-0.898	0.004

Interaction energy analysis for fragmet #1(A:415:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.108 / q_NPA : 0.039

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	416	GLU	-1	-1.005	-0.852	3.996	0.202	0.596	0.002	-0.133	-0.263	0.000
5	A	417	PHE	0	0.032	-0.107	3.817	-3.041	-1.695	-0.014	-0.821	-0.511	0.004
6	A	417	PHE	0	-0.093	0.080	5.930	0.247	0.247	0.000	0.000	0.000	0.000
7	A	418	THR	0	0.053	-0.043	6.814	0.545	0.545	0.000	0.000	0.000	0.000
8	A	418	THR	0	-0.049	0.055	9.747	0.092	0.092	0.000	0.000	0.000	0.000
9	A	419	THR	0	0.002	-0.083	10.481	-0.246	-0.246	0.000	0.000	0.000	0.000
10	A	419	THR	0	-0.003	0.078	12.600	0.016	0.016	0.000	0.000	0.000	0.000
11	A	420	LYS	0	0.088	-0.059	13.631	0.097	0.097	0.000	0.000	0.000	0.000
12	A	420	LYS	1	0.829	1.037	15.070	0.802	0.802	0.000	0.000	0.000	0.000
13	A	421	GLU	0	0.073	-0.154	16.783	-0.073	-0.073	0.000	0.000	0.000	0.000
14	A	421	GLU	-1	-0.975	-0.801	19.835	-0.435	-0.435	0.000	0.000	0.000	0.000
15	A	422	ARG	0	-0.009	-0.139	20.078	0.024	0.024	0.000	0.000	0.000	0.000
16	A	422	ARG	1	0.772	0.987	18.951	0.603	0.603	0.000	0.000	0.000	0.000
17	A	423	LYS	0	0.182	-0.053	22.218	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	423	LYS	1	0.830	1.068	26.373	0.308	0.308	0.000	0.000	0.000	0.000
19	A	424	VAL	0	0.026	-0.125	25.928	0.005	0.005	0.000	0.000	0.000	0.000
20	A	424	VAL	0	-0.072	0.103	24.865	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	425	GLU	0	0.076	-0.133	27.578	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	425	GLU	-1	-1.002	-0.844	31.321	-0.216	-0.216	0.000	0.000	0.000	0.000
23	A	426	GLU	0	0.136	-0.111	31.394	0.001	0.001	0.000	0.000	0.000	0.000
24	A	426	GLU	-1	-1.031	-0.833	32.085	-0.245	-0.245	0.000	0.000	0.000	0.000
25	A	427	ALA	0	0.077	-0.126	33.439	0.004	0.004	0.000	0.000	0.000	0.000
26	A	427	ALA	0	-0.098	0.109	37.412	0.002	0.002	0.000	0.000	0.000	0.000
27	A	428	LEU	0	0.036	-0.143	37.131	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	428	LEU	0	-0.085	0.130	37.232	0.002	0.002	0.000	0.000	0.000	0.000
29	A	429	PRO	0	0.005	-0.098	39.393	0.006	0.006	0.000	0.000	0.000	0.000
30	A	430	ILE	0	0.048	-0.014	42.474	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	430	ILE	0	-0.044	0.123	43.340	0.000	0.000	0.000	0.000	0.000	0.000
32	A	431	LYS	0	0.090	-0.107	45.426	0.001	0.001	0.000	0.000	0.000	0.000
33	A	431	LYS	1	0.767	1.016	43.717	0.138	0.138	0.000	0.000	0.000	0.000
34	A	432	GLU	0	0.116	-0.128	47.940	0.001	0.001	0.000	0.000	0.000	0.000
35	A	432	GLU	-1	-0.985	-0.815	50.881	-0.098	-0.098	0.000	0.000	0.000	0.000
36	A	433	GLU	0	0.197	-0.106	51.485	0.000	0.000	0.000	0.000	0.000	0.000
37	A	433	GLU	-1	-0.974	-0.797	54.091	-0.087	-0.087	0.000	0.000	0.000	0.000
38	A	434	ILE	0	0.020	-0.127	54.502	0.000	0.000	0.000	0.000	0.000	0.000
39	A	434	ILE	0	-0.042	0.150	56.256	0.001	0.001	0.000	0.000	0.000	0.000
40	A	435	ARG	0	0.116	-0.099	57.819	0.000	0.000	0.000	0.000	0.000	0.000
41	A	435	ARG	1	0.721	0.994	56.959	0.080	0.080	0.000	0.000	0.000	0.000
42	A	436	TYR	0	0.064	-0.106	60.633	0.000	0.000	0.000	0.000	0.000	0.000
43	A	436	TYR	0	-0.087	0.086	64.675	0.000	0.000	0.000	0.000	0.000	0.000
44	A	437	ASP	0	0.081	-0.106	64.378	0.000	0.000	0.000	0.000	0.000	0.000
45	A	437	ASP	-1	-0.907	-0.814	65.431	-0.060	-0.060	0.000	0.000	0.000	0.000
46	A	438	ALA	0	0.113	-0.104	66.899	0.000	0.000	0.000	0.000	0.000	0.000
47	A	438	ALA	0	-0.097	0.102	71.011	0.000	0.000	0.000	0.000	0.000	0.000
48	A	439	SER	0	-0.005	-0.118	70.015	0.002	0.002	0.000	0.000	0.000	0.000
49	A	439	SER	0	-0.069	0.068	69.863	0.001	0.001	0.000	0.000	0.000	0.000
50	A	440	LEU	0	-0.015	-0.137	68.234	0.002	0.002	0.000	0.000	0.000	0.000
51	A	440	LEU	0	-0.098	0.103	65.075	0.000	0.000	0.000	0.000	0.000	0.000
52	A	441	PRO	0	-0.021	-0.096	69.724	0.000	0.000	0.000	0.000	0.000	0.000
53	A	442	LEU	0	0.162	0.044	69.859	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	442	LEU	0	-0.087	0.097	70.994	0.000	0.000	0.000	0.000	0.000	0.000
55	A	443	GLY	0	0.008	-0.097	67.299	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	444	LYS	0	0.101	-0.016	66.382	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	444	LYS	1	0.831	1.074	66.100	0.061	0.061	0.000	0.000	0.000	0.000
58	A	445	SER	0	0.004	-0.133	62.864	0.001	0.001	0.000	0.000	0.000	0.000
59	A	445	SER	0	0.006	0.105	62.084	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	446	TYR	0	0.033	-0.080	61.032	0.000	0.000	0.000	0.000	0.000	0.000
61	A	446	TYR	0	-0.092	0.079	61.439	0.000	0.000	0.000	0.000	0.000	0.000
62	A	447	LEU	0	0.153	-0.087	56.698	0.000	0.000	0.000	0.000	0.000	0.000
63	A	447	LEU	0	-0.112	0.111	54.262	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	448	LEU	0	0.065	-0.138	57.841	0.002	0.002	0.000	0.000	0.000	0.000
65	A	448	LEU	0	-0.127	0.102	57.658	0.000	0.000	0.000	0.000	0.000	0.000
66	A	449	GLN	0	0.041	-0.108	54.376	0.002	0.002	0.000	0.000	0.000	0.000
67	A	449	GLN	0	-0.149	0.057	52.116	0.002	0.002	0.000	0.000	0.000	0.000
68	A	450	GLU	0	0.083	-0.151	51.491	0.000	0.000	0.000	0.000	0.000	0.000
69	A	450	GLU	-1	-0.962	-0.812	50.775	-0.096	-0.096	0.000	0.000	0.000	0.000
70	A	451	GLY	0	-0.044	-0.108	49.285	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	452	LYS	0	0.071	0.002	45.268	0.000	0.000	0.000	0.000	0.000	0.000
72	A	452	LYS	1	0.815	1.020	44.185	0.113	0.113	0.000	0.000	0.000	0.000
73	A	453	ALA	0	0.114	-0.092	41.708	0.004	0.004	0.000	0.000	0.000	0.000
74	A	453	ALA	0	-0.032	0.126	41.074	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	454	GLY	0	0.008	-0.092	41.052	0.001	0.001	0.000	0.000	0.000	0.000
76	A	455	LYS	0	0.058	-0.034	37.058	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	455	LYS	1	0.835	1.079	35.092	0.183	0.183	0.000	0.000	0.000	0.000
78	A	456	LYS	0	0.179	-0.090	34.336	0.008	0.008	0.000	0.000	0.000	0.000
79	A	456	LYS	1	0.841	1.098	31.458	0.259	0.259	0.000	0.000	0.000	0.000
80	A	457	VAL	0	0.040	-0.121	31.062	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	457	VAL	0	-0.054	0.108	29.792	0.001	0.001	0.000	0.000	0.000	0.000
82	A	458	SER	0	-0.003	-0.084	27.636	0.012	0.012	0.000	0.000	0.000	0.000
83	A	458	SER	0	0.015	0.093	26.835	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	459	VAL	0	0.051	-0.122	25.197	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	459	VAL	0	-0.066	0.118	23.599	0.002	0.002	0.000	0.000	0.000	0.000
86	A	460	TYR	0	0.049	-0.111	21.494	0.010	0.010	0.000	0.000	0.000	0.000
87	A	460	TYR	0	-0.081	0.084	20.547	0.007	0.007	0.000	0.000	0.000	0.000
88	A	461	GLN	0	0.160	-0.088	18.373	0.030	0.030	0.000	0.000	0.000	0.000
89	A	461	GLN	0	-0.098	0.116	16.431	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	462	ASP	0	0.128	-0.070	15.335	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	462	ASP	-1	-0.886	-0.779	14.674	-0.766	-0.766	0.000	0.000	0.000	0.000
92	A	463	VAL	0	0.096	-0.104	11.135	0.129	0.129	0.000	0.000	0.000	0.000
93	A	463	VAL	0	-0.056	0.125	9.054	-0.026	-0.026	0.000	0.000	0.000	0.000
94	A	464	ILE	0	0.049	-0.119	9.735	-0.038	-0.038	0.000	0.000	0.000	0.000
95	A	464	ILE	0	-0.142	0.072	9.420	0.092	0.092	0.000	0.000	0.000	0.000
96	A	465	VAL	0	0.072	-0.130	5.644	0.197	0.183	-0.002	-0.001	0.017	0.000
97	A	465	VAL	0	-0.012	0.126	3.743	0.005	-0.022	0.019	0.086	-0.078	0.000
98	A	466	ASP	0	0.049	-0.108	5.901	0.441	0.441	0.000	0.000	0.000	0.000
99	A	466	ASP	-1	-0.951	-0.814	4.509	-5.088	-4.982	0.001	-0.044	-0.063	0.000
100	A	467	GLY	0	0.010	-0.122	6.872	0.521	0.521	0.000	0.000	0.000	0.000
101	A	468	LYS	0	0.006	-0.061	9.183	0.339	0.339	0.000	0.000	0.000	0.000
102	A	468	LYS	1	0.898	1.097	9.645	1.002	1.002	0.000	0.000	0.000	0.000
103	A	469	VAL	0	0.115	-0.077	10.005	-0.363	-0.363	0.000	0.000	0.000	0.000
104	A	469	VAL	0	-0.091	0.084	14.073	0.036	0.036	0.000	0.000	0.000	0.000
105	A	470	MET	0	0.048	-0.121	9.691	0.244	0.244	0.000	0.000	0.000	0.000
106	A	470	MET	0	-0.099	0.133	7.633	-0.033	-0.033	0.000	0.000	0.000	0.000
107	A	471	ALA	0	0.096	-0.115	11.065	0.101	0.101	0.000	0.000	0.000	0.000
108	A	471	ALA	0	-0.061	0.124	12.835	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	472	THR	0	-0.171	-0.138	13.984	-0.083	-0.083	0.000	0.000	0.000	0.000
110	A	472	THR	0	-0.005	0.080	16.255	0.036	0.036	0.000	0.000	0.000	0.000
111	A	473	ASN	0	0.171	-0.069	16.898	0.034	0.034	0.000	0.000	0.000	0.000
112	A	473	ASN	0	-0.092	0.084	17.032	0.002	0.002	0.000	0.000	0.000	0.000
113	A	474	LEU	0	0.147	-0.114	19.524	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	474	LEU	0	-0.124	0.131	24.032	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	475	LEU	0	0.036	-0.136	23.117	0.005	0.005	0.000	0.000	0.000	0.000
116	A	475	LEU	0	-0.117	0.118	20.686	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	476	SER	0	0.059	-0.102	24.137	0.020	0.020	0.000	0.000	0.000	0.000
118	A	476	SER	0	-0.031	0.085	27.010	0.010	0.010	0.000	0.000	0.000	0.000
119	A	477	GLU	0	0.113	-0.118	27.803	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	477	GLU	-1	-1.003	-0.825	29.534	-0.282	-0.282	0.000	0.000	0.000	0.000
121	A	478	THR	0	-0.012	-0.106	30.480	0.013	0.013	0.000	0.000	0.000	0.000
122	A	478	THR	0	-0.044	0.073	31.946	0.004	0.004	0.000	0.000	0.000	0.000
123	A	479	VAL	0	0.095	-0.097	33.629	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	479	VAL	0	-0.078	0.119	35.270	0.001	0.001	0.000	0.000	0.000	0.000
125	A	480	VAL	0	0.061	-0.141	36.700	0.007	0.007	0.000	0.000	0.000	0.000
126	A	480	VAL	0	-0.104	0.115	36.928	0.000	0.000	0.000	0.000	0.000	0.000
127	A	481	GLU	0	0.081	-0.119	39.384	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	481	GLU	-1	-0.868	-0.736	43.835	-0.135	-0.135	0.000	0.000	0.000	0.000
129	A	482	GLY	0	-0.007	-0.102	42.798	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	483	GLN	0	0.119	0.007	44.110	0.004	0.004	0.000	0.000	0.000	0.000
131	A	483	GLN	0	-0.153	0.092	47.494	0.000	0.000	0.000	0.000	0.000	0.000
132	A	484	ASN	0	0.125	-0.088	47.635	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	484	ASN	0	-0.066	0.069	49.328	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	485	ARG	0	0.116	-0.057	49.985	0.003	0.003	0.000	0.000	0.000	0.000
135	A	485	ARG	1	0.811	1.058	50.121	0.099	0.099	0.000	0.000	0.000	0.000
136	A	486	ILE	0	0.003	-0.137	51.645	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	486	ILE	0	-0.089	0.146	53.271	0.000	0.000	0.000	0.000	0.000	0.000
138	A	487	LEU	0	0.158	-0.097	55.303	0.002	0.002	0.000	0.000	0.000	0.000
139	A	487	LEU	0	-0.082	0.114	56.226	0.000	0.000	0.000	0.000	0.000	0.000
140	A	488	VAL	0	0.070	-0.121	57.663	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	488	VAL	0	-0.086	0.124	60.111	0.000	0.000	0.000	0.000	0.000	0.000
142	A	489	LYS	0	0.130	-0.081	61.338	0.001	0.001	0.000	0.000	0.000	0.000
143	A	489	LYS	1	0.732	1.006	61.412	0.073	0.073	0.000	0.000	0.000	0.000
144	A	490	GLY	0	0.061	-0.071	63.901	0.000	0.000	0.000	0.000	0.000	0.000
145	A	491	SER	0	0.018	0.011	65.960	0.002	0.002	0.000	0.000	0.000	0.000
146	A	491	SER	0	-0.023	0.051	65.929	0.000	0.000	0.000	0.000	0.000	0.000
147	A	492	LEU	0	0.059	-0.126	64.848	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	492	LEU	0	-0.081	0.131	63.732	0.000	0.000	0.000	0.000	0.000	0.000
149	A	493	GLU	0	-0.102	-0.128	61.414	0.002	0.002	0.000	0.000	0.000	0.000
150	A	493	GLU	-1	-0.772	-0.867	59.903	-0.078	-0.078	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:415:SER)