FMO DATABASE

FMODB ID: ZN49N

Calculation Name: 4DFC-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4DFC

Chain ID: A

ChEMBL ID:

UniProt ID: P30958

Base Structure: X-ray

Registration Date: 2025-07-10

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	162
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-610904.702485
FMO2-HF: Nuclear repulsion	576338.13582
FMO2-HF: Total energy	-34566.566665
FMO2-MP2: Total energy	-34666.518379

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:129:VAL)

Summations of interaction energy for fragment #1(A:129:VAL)

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.
-1.052	2.554	3.851	-3.702	-3.753	-0.016

Interaction energy analysis for fragmet #1(A:129:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.163 / q_NPA : 0.055

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	130	MET	0	-0.050	0.115	3.769	-0.525	-0.058	0.010	-0.188	-0.289	0.000
5	A	131	LYS	0	0.092	-0.073	3.883	-1.233	-0.073	-0.010	-0.624	-0.525	0.003
6	A	131	LYS	1	0.800	1.017	3.549	6.288	6.402	-0.002	-0.006	-0.107	0.000
7	A	132	LYS	0	0.156	-0.070	6.853	0.329	0.329	0.000	0.000	0.000	0.000
8	A	132	LYS	1	0.713	0.980	11.101	0.297	0.297	0.000	0.000	0.000	0.000
9	A	133	GLY	0	-0.040	-0.105	10.663	-0.193	-0.193	0.000	0.000	0.000	0.000
10	A	134	GLN	0	0.101	0.021	8.635	-0.042	-0.042	0.000	0.000	0.000	0.000
11	A	134	GLN	0	-0.091	0.084	5.043	-1.084	-1.084	0.000	0.000	0.000	0.000
12	A	135	ARG	0	0.099	-0.103	10.167	0.183	0.183	0.000	0.000	0.000	0.000
13	A	135	ARG	1	0.673	0.949	12.932	0.164	0.164	0.000	0.000	0.000	0.000
14	A	136	LEU	0	0.037	-0.148	9.965	-0.142	-0.142	0.000	0.000	0.000	0.000
15	A	136	LEU	0	-0.073	0.123	7.658	0.032	0.032	0.000	0.000	0.000	0.000
16	A	137	SER	0	0.080	-0.042	11.126	0.002	0.002	0.000	0.000	0.000	0.000
17	A	137	SER	0	-0.055	0.051	13.401	0.007	0.007	0.000	0.000	0.000	0.000
18	A	138	ARG	0	0.054	-0.102	12.646	0.165	0.165	0.000	0.000	0.000	0.000
19	A	138	ARG	1	0.837	1.041	14.244	-0.443	-0.443	0.000	0.000	0.000	0.000
20	A	139	ASP	0	0.082	-0.086	14.066	0.149	0.149	0.000	0.000	0.000	0.000
21	A	139	ASP	-1	-0.938	-0.838	17.278	0.473	0.473	0.000	0.000	0.000	0.000
22	A	140	ALA	0	0.107	-0.078	12.948	0.026	0.026	0.000	0.000	0.000	0.000
23	A	140	ALA	0	-0.094	0.081	12.332	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	141	LEU	0	0.125	-0.071	10.344	0.103	0.103	0.000	0.000	0.000	0.000
25	A	141	LEU	0	-0.095	0.098	8.080	0.037	0.037	0.000	0.000	0.000	0.000
26	A	142	ARG	0	0.066	-0.109	11.153	0.210	0.210	0.000	0.000	0.000	0.000
27	A	142	ARG	1	0.764	0.991	15.704	-0.623	-0.623	0.000	0.000	0.000	0.000
28	A	143	THR	0	0.087	-0.039	14.506	0.070	0.070	0.000	0.000	0.000	0.000
29	A	143	THR	0	-0.060	0.069	15.376	0.000	0.000	0.000	0.000	0.000	0.000
30	A	144	GLN	0	0.136	-0.057	10.815	-0.141	-0.141	0.000	0.000	0.000	0.000
31	A	144	GLN	0	-0.141	0.068	6.892	0.136	0.136	0.000	0.000	0.000	0.000
32	A	145	LEU	0	0.024	-0.102	11.672	0.105	0.105	0.000	0.000	0.000	0.000
33	A	145	LEU	0	-0.066	0.085	9.425	0.031	0.031	0.000	0.000	0.000	0.000
34	A	146	ASP	0	0.121	-0.084	12.376	0.006	0.006	0.000	0.000	0.000	0.000
35	A	146	ASP	-1	-0.922	-0.809	16.885	0.728	0.728	0.000	0.000	0.000	0.000
36	A	147	SER	0	0.022	-0.101	15.192	-0.074	-0.074	0.000	0.000	0.000	0.000
37	A	147	SER	0	-0.096	0.037	14.300	-0.048	-0.048	0.000	0.000	0.000	0.000
38	A	148	ALA	0	0.033	-0.093	11.907	-0.178	-0.178	0.000	0.000	0.000	0.000
39	A	148	ALA	0	-0.107	0.093	11.420	0.086	0.086	0.000	0.000	0.000	0.000
40	A	149	GLY	0	-0.078	-0.140	13.397	0.011	0.011	0.000	0.000	0.000	0.000
41	A	150	TYR	0	0.069	-0.001	14.202	-0.101	-0.101	0.000	0.000	0.000	0.000
42	A	150	TYR	0	-0.129	0.081	9.380	0.099	0.099	0.000	0.000	0.000	0.000
43	A	151	ARG	0	0.097	-0.106	15.452	-0.032	-0.032	0.000	0.000	0.000	0.000
44	A	151	ARG	1	0.696	0.956	19.074	-0.538	-0.538	0.000	0.000	0.000	0.000
45	A	152	HIS	0	0.165	-0.032	17.943	0.061	0.061	0.000	0.000	0.000	0.000
46	A	152	HIS	0	-0.070	0.077	17.928	0.001	0.001	0.000	0.000	0.000	0.000
47	A	153	VAL	0	-0.091	-0.134	19.295	-0.049	-0.049	0.000	0.000	0.000	0.000
48	A	153	VAL	0	-0.059	0.109	19.196	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	154	ASP	0	0.072	-0.112	20.931	0.030	0.030	0.000	0.000	0.000	0.000
50	A	154	ASP	-1	-0.878	-0.826	24.659	0.317	0.317	0.000	0.000	0.000	0.000
51	A	155	GLN	0	0.111	-0.118	21.305	0.007	0.007	0.000	0.000	0.000	0.000
52	A	155	GLN	0	-0.149	0.096	22.781	-0.021	-0.021	0.000	0.000	0.000	0.000
53	A	156	VAL	0	0.085	-0.086	17.405	-0.024	-0.024	0.000	0.000	0.000	0.000
54	A	156	VAL	0	-0.119	0.110	15.511	0.006	0.006	0.000	0.000	0.000	0.000
55	A	157	MET	0	0.117	-0.102	18.864	-0.023	-0.023	0.000	0.000	0.000	0.000
56	A	157	MET	0	-0.123	0.105	21.979	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	158	GLU	0	0.100	-0.086	18.708	-0.026	-0.026	0.000	0.000	0.000	0.000
58	A	158	GLU	-1	-0.938	-0.809	19.783	0.420	0.420	0.000	0.000	0.000	0.000
59	A	159	HIS	0	0.042	-0.132	15.165	0.068	0.068	0.000	0.000	0.000	0.000
60	A	159	HIS	0	-0.111	0.087	14.922	-0.059	-0.059	0.000	0.000	0.000	0.000
61	A	160	GLY	0	0.060	-0.087	14.200	-0.055	-0.055	0.000	0.000	0.000	0.000
62	A	161	GLU	0	0.030	-0.036	15.104	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	161	GLU	-1	-0.832	-0.756	16.980	0.496	0.496	0.000	0.000	0.000	0.000
64	A	162	TYR	0	0.070	-0.089	14.279	0.115	0.115	0.000	0.000	0.000	0.000
65	A	162	TYR	0	-0.126	0.023	13.736	0.019	0.019	0.000	0.000	0.000	0.000
66	A	163	ALA	0	0.146	-0.095	15.378	-0.056	-0.056	0.000	0.000	0.000	0.000
67	A	163	ALA	0	-0.067	0.118	18.211	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	164	THR	0	-0.045	-0.096	16.493	0.061	0.061	0.000	0.000	0.000	0.000
69	A	164	THR	0	-0.049	0.074	16.534	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	165	ARG	0	0.100	-0.095	18.672	-0.032	-0.032	0.000	0.000	0.000	0.000
71	A	165	ARG	1	0.687	0.963	18.874	-0.391	-0.391	0.000	0.000	0.000	0.000
72	A	166	GLY	0	0.029	-0.096	20.704	-0.023	-0.023	0.000	0.000	0.000	0.000
73	A	167	ALA	0	0.132	0.005	19.141	0.052	0.052	0.000	0.000	0.000	0.000
74	A	167	ALA	0	-0.020	0.147	19.137	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	168	LEU	0	0.078	-0.095	16.430	0.020	0.020	0.000	0.000	0.000	0.000
76	A	168	LEU	0	-0.102	0.091	17.241	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	169	LEU	0	0.087	-0.092	13.963	-0.037	-0.037	0.000	0.000	0.000	0.000
78	A	169	LEU	0	-0.121	0.076	11.402	0.019	0.019	0.000	0.000	0.000	0.000
79	A	170	ASP	0	0.092	-0.100	13.451	0.027	0.027	0.000	0.000	0.000	0.000
80	A	170	ASP	-1	-0.860	-0.739	15.724	0.436	0.436	0.000	0.000	0.000	0.000
81	A	171	LEU	0	0.153	-0.065	10.801	-0.040	-0.040	0.000	0.000	0.000	0.000
82	A	171	LEU	0	-0.123	0.093	8.116	0.085	0.085	0.000	0.000	0.000	0.000
83	A	172	PHE	0	0.128	-0.098	11.862	0.001	0.001	0.000	0.000	0.000	0.000
84	A	172	PHE	0	-0.114	0.119	12.933	0.000	0.000	0.000	0.000	0.000	0.000
85	A	173	PRO	0	-0.020	-0.121	7.614	0.012	0.012	0.000	0.000	0.000	0.000
86	A	174	MET	0	0.094	0.001	9.897	-0.275	-0.275	0.000	0.000	0.000	0.000
87	A	174	MET	0	-0.102	0.116	11.173	-0.057	-0.057	0.000	0.000	0.000	0.000
88	A	175	GLY	0	0.006	-0.108	11.180	0.070	0.070	0.000	0.000	0.000	0.000
89	A	176	SER	0	0.059	0.040	10.659	-0.156	-0.156	0.000	0.000	0.000	0.000
90	A	176	SER	0	-0.076	0.038	9.719	0.038	0.038	0.000	0.000	0.000	0.000
91	A	177	GLU	0	0.002	-0.139	11.652	0.028	0.028	0.000	0.000	0.000	0.000
92	A	177	GLU	-1	-0.923	-0.833	12.682	0.305	0.305	0.000	0.000	0.000	0.000
93	A	178	LEU	0	0.005	-0.118	13.139	-0.034	-0.034	0.000	0.000	0.000	0.000
94	A	178	LEU	0	-0.076	0.112	12.084	-0.020	-0.020	0.000	0.000	0.000	0.000
95	A	179	PRO	0	-0.001	-0.074	12.078	0.153	0.153	0.000	0.000	0.000	0.000
96	A	180	TYR	0	0.083	-0.003	10.102	-0.162	-0.162	0.000	0.000	0.000	0.000
97	A	180	TYR	0	-0.059	0.083	8.458	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	181	ARG	0	0.112	-0.084	11.603	0.157	0.157	0.000	0.000	0.000	0.000
99	A	181	ARG	1	0.639	0.932	14.913	-0.375	-0.375	0.000	0.000	0.000	0.000
100	A	182	LEU	0	0.031	-0.125	11.054	-0.137	-0.137	0.000	0.000	0.000	0.000
101	A	182	LEU	0	-0.084	0.089	7.636	0.068	0.068	0.000	0.000	0.000	0.000
102	A	183	ASP	0	0.139	-0.098	12.176	0.080	0.080	0.000	0.000	0.000	0.000
103	A	183	ASP	-1	-0.964	-0.838	15.889	0.141	0.141	0.000	0.000	0.000	0.000
104	A	184	PHE	0	0.010	-0.122	14.312	-0.069	-0.069	0.000	0.000	0.000	0.000
105	A	184	PHE	0	-0.124	0.081	10.871	0.054	0.054	0.000	0.000	0.000	0.000
106	A	185	PHE	0	0.193	-0.046	15.870	0.027	0.027	0.000	0.000	0.000	0.000
107	A	185	PHE	0	-0.141	0.074	18.098	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	186	ASP	0	0.084	-0.073	17.945	-0.025	-0.025	0.000	0.000	0.000	0.000
109	A	186	ASP	-1	-1.019	-0.890	19.807	0.073	0.073	0.000	0.000	0.000	0.000
110	A	187	ASP	0	0.053	-0.113	16.037	0.070	0.070	0.000	0.000	0.000	0.000
111	A	187	ASP	-1	-0.894	-0.805	15.791	-0.052	-0.052	0.000	0.000	0.000	0.000
112	A	188	GLU	0	0.096	-0.106	13.667	0.034	0.034	0.000	0.000	0.000	0.000
113	A	188	GLU	-1	-0.957	-0.818	13.933	-0.279	-0.279	0.000	0.000	0.000	0.000
114	A	189	ILE	0	0.097	-0.102	10.805	0.074	0.074	0.000	0.000	0.000	0.000
115	A	189	ILE	0	-0.128	0.094	8.365	0.023	0.023	0.000	0.000	0.000	0.000
116	A	190	ASP	0	0.098	-0.089	12.347	-0.168	-0.168	0.000	0.000	0.000	0.000
117	A	190	ASP	-1	-0.924	-0.810	16.171	-0.082	-0.082	0.000	0.000	0.000	0.000
118	A	191	SER	0	-0.051	-0.093	13.019	-0.122	-0.122	0.000	0.000	0.000	0.000
119	A	191	SER	0	-0.022	0.039	14.645	0.029	0.029	0.000	0.000	0.000	0.000
120	A	192	LEU	0	0.064	-0.113	9.824	0.135	0.135	0.000	0.000	0.000	0.000
121	A	192	LEU	0	-0.077	0.120	6.603	0.030	0.030	0.000	0.000	0.000	0.000
122	A	193	ARG	0	0.087	-0.070	11.188	-0.113	-0.113	0.000	0.000	0.000	0.000
123	A	193	ARG	1	0.765	0.990	14.755	0.001	0.001	0.000	0.000	0.000	0.000
124	A	194	VAL	0	0.163	-0.068	13.234	0.131	0.131	0.000	0.000	0.000	0.000
125	A	194	VAL	0	-0.053	0.133	12.831	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	195	PHE	0	0.001	-0.117	14.305	-0.057	-0.057	0.000	0.000	0.000	0.000
127	A	195	PHE	0	-0.124	0.075	14.329	0.006	0.006	0.000	0.000	0.000	0.000
128	A	196	ASP	0	0.146	-0.075	17.257	0.043	0.043	0.000	0.000	0.000	0.000
129	A	196	ASP	-1	-0.874	-0.776	21.372	0.199	0.199	0.000	0.000	0.000	0.000
130	A	197	VAL	0	0.028	-0.128	20.107	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	197	VAL	0	-0.046	0.130	18.572	0.005	0.005	0.000	0.000	0.000	0.000
132	A	198	ASP	0	0.122	-0.095	20.833	0.006	0.006	0.000	0.000	0.000	0.000
133	A	198	ASP	-1	-1.001	-0.842	24.978	0.224	0.224	0.000	0.000	0.000	0.000
134	A	199	SER	0	0.000	-0.111	24.225	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	199	SER	0	-0.146	-0.020	24.087	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	200	GLN	0	0.052	-0.085	21.412	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	200	GLN	0	-0.103	0.083	20.475	0.013	0.013	0.000	0.000	0.000	0.000
138	A	201	ARG	0	0.081	-0.094	21.439	0.015	0.015	0.000	0.000	0.000	0.000
139	A	201	ARG	1	0.865	1.058	23.233	-0.118	-0.118	0.000	0.000	0.000	0.000
140	A	202	THR	0	0.065	-0.070	18.434	0.024	0.024	0.000	0.000	0.000	0.000
141	A	202	THR	0	-0.051	0.051	17.669	0.001	0.001	0.000	0.000	0.000	0.000
142	A	203	LEU	0	0.005	-0.084	17.908	-0.024	-0.024	0.000	0.000	0.000	0.000
143	A	203	LEU	0	-0.120	0.078	17.855	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	204	GLU	0	0.032	-0.136	17.464	0.003	0.003	0.000	0.000	0.000	0.000
145	A	204	GLU	-1	-0.900	-0.817	15.502	0.047	0.047	0.000	0.000	0.000	0.000
146	A	205	GLU	0	0.076	-0.107	14.418	0.069	0.069	0.000	0.000	0.000	0.000
147	A	205	GLU	-1	-0.864	-0.786	13.881	-0.184	-0.184	0.000	0.000	0.000	0.000
148	A	206	VAL	0	-0.016	-0.122	11.009	-0.015	-0.015	0.000	0.000	0.000	0.000
149	A	206	VAL	0	-0.054	0.107	9.384	0.000	0.000	0.000	0.000	0.000	0.000
150	A	207	GLU	0	0.097	-0.118	10.449	0.096	0.096	0.000	0.000	0.000	0.000
151	A	207	GLU	-1	-0.971	-0.838	10.468	-0.627	-0.627	0.000	0.000	0.000	0.000
152	A	208	ALA	0	0.100	-0.109	6.329	-0.058	-0.058	0.000	0.000	0.000	0.000
153	A	208	ALA	0	-0.102	0.081	5.284	-0.208	-0.208	0.000	0.000	0.000	0.000
154	A	209	ILE	0	-0.013	-0.105	4.512	-0.171	-0.085	-0.002	-0.031	-0.054	0.000
155	A	209	ILE	0	-0.023	0.128	4.356	0.050	0.104	-0.001	-0.011	-0.042	0.000
156	A	210	ASN	0	0.102	-0.064	2.232	-0.970	-0.157	3.738	-2.904	-1.646	-0.022
157	A	210	ASN	0	-0.102	0.047	3.535	-2.148	-2.105	-0.002	0.300	-0.341	-0.002
158	A	211	LEU	0	0.095	-0.106	3.274	-0.848	-0.958	0.010	0.306	-0.205	0.000
159	A	211	LEU	0	-0.066	0.119	3.283	-0.576	0.330	0.112	-0.533	-0.484	0.005
160	A	212	LEU	0	0.028	-0.133	4.603	-1.013	-0.940	-0.002	-0.011	-0.060	0.000
161	A	212	LEU	0	-0.037	0.139	7.212	-0.115	-0.115	0.000	0.000	0.000	0.000
162	A	213	PRO	0	0.006	-0.094	7.009	0.063	0.063	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:129:VAL)