FMO DATABASE

FMODB ID: ZV8JN

Calculation Name: 4F3J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4F3J

Chain ID: A

ChEMBL ID:

UniProt ID: Q9BXJ0

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1238277.065956
FMO2-HF: Nuclear repulsion	1183949.872756
FMO2-HF: Total energy	-54327.1932
FMO2-MP2: Total energy	-54488.838029

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:102:ALA)

Summations of interaction energy for fragment #1(A:102:ALA)

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.
-1.359	0.627	2.851	-1.633	-3.206	-0.004

Interaction energy analysis for fragmet #1(A:102:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.015

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].
3	A	104	SER	0	0.054	0.016	3.882	-0.223	1.081	-0.015	-0.605	-0.684	0.002
4	A	105	ALA	0	-0.009	0.001	6.312	-0.080	-0.080	0.000	0.000	0.000	0.000
5	A	106	PHE	0	-0.013	0.006	9.673	0.128	0.128	0.000	0.000	0.000	0.000
6	A	107	SER	0	-0.019	-0.019	13.399	-0.014	-0.014	0.000	0.000	0.000	0.000
7	A	108	ALA	0	0.034	0.022	16.953	0.030	0.030	0.000	0.000	0.000	0.000
8	A	109	LYS	1	0.833	0.901	20.260	0.056	0.056	0.000	0.000	0.000	0.000
9	A	110	ARG	1	0.810	0.895	23.910	0.078	0.078	0.000	0.000	0.000	0.000
10	A	111	SER	0	-0.026	-0.035	27.110	0.005	0.005	0.000	0.000	0.000	0.000
11	A	112	GLU	-1	-0.847	-0.887	29.789	-0.045	-0.045	0.000	0.000	0.000	0.000
12	A	113	SER	0	0.012	0.000	33.308	0.004	0.004	0.000	0.000	0.000	0.000
13	A	114	ARG	1	0.893	0.932	35.257	0.029	0.029	0.000	0.000	0.000	0.000
14	A	115	VAL	0	0.002	0.014	35.380	0.002	0.002	0.000	0.000	0.000	0.000
15	A	116	PRO	0	0.031	0.018	35.760	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	117	PRO	0	0.000	0.014	30.748	0.002	0.002	0.000	0.000	0.000	0.000
17	A	118	PRO	0	-0.001	-0.007	28.936	0.001	0.001	0.000	0.000	0.000	0.000
18	A	119	SER	0	0.001	-0.014	29.803	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	120	ASP	-1	-0.940	-0.963	30.976	-0.064	-0.064	0.000	0.000	0.000	0.000
20	A	121	ALA	0	-0.019	-0.004	27.968	0.002	0.002	0.000	0.000	0.000	0.000
21	A	122	PRO	0	-0.023	-0.015	23.080	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	123	LEU	0	0.001	0.018	24.846	0.011	0.011	0.000	0.000	0.000	0.000
23	A	124	PRO	0	0.002	-0.007	23.698	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	125	PHE	0	-0.023	-0.001	21.668	0.004	0.004	0.000	0.000	0.000	0.000
25	A	126	ASP	-1	-0.741	-0.841	22.366	-0.064	-0.064	0.000	0.000	0.000	0.000
26	A	127	ARG	1	0.801	0.882	24.271	0.052	0.052	0.000	0.000	0.000	0.000
27	A	128	VAL	0	0.020	-0.008	18.045	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	129	LEU	0	-0.059	-0.019	19.370	0.017	0.017	0.000	0.000	0.000	0.000
29	A	130	VAL	0	0.003	-0.006	13.444	0.019	0.019	0.000	0.000	0.000	0.000
30	A	131	ASN	0	0.033	-0.009	13.476	-0.077	-0.077	0.000	0.000	0.000	0.000
31	A	132	GLU	-1	-0.905	-0.934	9.671	0.161	0.161	0.000	0.000	0.000	0.000
32	A	133	GLN	0	-0.058	-0.036	6.562	-0.165	-0.165	0.000	0.000	0.000	0.000
33	A	134	GLY	0	0.012	0.010	9.987	0.012	0.012	0.000	0.000	0.000	0.000
34	A	135	HIS	0	-0.027	-0.025	6.546	0.137	0.137	0.000	0.000	0.000	0.000
35	A	136	TYR	0	-0.041	-0.017	12.063	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	137	ASP	-1	-0.746	-0.840	15.157	-0.034	-0.034	0.000	0.000	0.000	0.000
37	A	138	ALA	0	-0.011	-0.019	18.631	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	139	VAL	0	-0.067	-0.034	21.354	0.004	0.004	0.000	0.000	0.000	0.000
39	A	140	THR	0	-0.052	-0.070	21.520	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	141	GLY	0	0.004	0.007	21.324	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	142	LYS	1	0.849	0.938	18.236	0.096	0.096	0.000	0.000	0.000	0.000
42	A	143	PHE	0	-0.010	0.001	8.895	0.007	0.007	0.000	0.000	0.000	0.000
43	A	144	THR	0	0.008	0.000	13.377	0.026	0.026	0.000	0.000	0.000	0.000
44	A	145	CYS	0	-0.052	-0.002	8.739	-0.036	-0.036	0.000	0.000	0.000	0.000
45	A	146	GLN	0	0.048	0.020	8.382	0.094	0.094	0.000	0.000	0.000	0.000
46	A	147	VAL	0	-0.038	-0.020	2.232	-0.260	-0.128	1.058	-0.337	-0.853	-0.003
47	A	148	PRO	0	0.053	0.048	5.704	-0.139	-0.139	0.000	0.000	0.000	0.000
48	A	149	GLY	0	0.027	0.003	5.907	-0.136	-0.136	0.000	0.000	0.000	0.000
49	A	150	VAL	0	-0.026	0.011	7.615	0.122	0.122	0.000	0.000	0.000	0.000
50	A	151	TYR	0	0.008	-0.008	6.287	-0.260	-0.260	0.000	0.000	0.000	0.000
51	A	152	TYR	0	-0.036	-0.014	10.291	0.107	0.107	0.000	0.000	0.000	0.000
52	A	153	PHE	0	0.033	0.005	12.294	-0.041	-0.041	0.000	0.000	0.000	0.000
53	A	154	ALA	0	-0.009	-0.010	15.653	0.023	0.023	0.000	0.000	0.000	0.000
54	A	155	VAL	0	0.017	0.012	18.951	0.001	0.001	0.000	0.000	0.000	0.000
55	A	156	HIS	0	0.025	0.030	20.950	0.017	0.017	0.000	0.000	0.000	0.000
56	A	157	ALA	0	0.016	0.011	24.957	0.006	0.006	0.000	0.000	0.000	0.000
57	A	158	THR	0	-0.035	-0.036	27.969	0.005	0.005	0.000	0.000	0.000	0.000
58	A	159	VAL	0	-0.002	-0.001	31.613	0.000	0.000	0.000	0.000	0.000	0.000
59	A	160	TYR	0	-0.093	-0.066	34.234	0.004	0.004	0.000	0.000	0.000	0.000
60	A	161	ARG	1	0.869	0.938	37.637	0.043	0.043	0.000	0.000	0.000	0.000
61	A	162	ALA	0	0.044	0.036	38.250	0.002	0.002	0.000	0.000	0.000	0.000
62	A	163	SER	0	0.008	-0.003	37.020	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	164	LEU	0	-0.050	-0.014	29.503	0.001	0.001	0.000	0.000	0.000	0.000
64	A	165	GLN	0	0.009	-0.018	29.185	0.002	0.002	0.000	0.000	0.000	0.000
65	A	166	PHE	0	-0.030	-0.019	24.152	0.003	0.003	0.000	0.000	0.000	0.000
66	A	167	ASP	-1	-0.735	-0.829	25.158	-0.120	-0.120	0.000	0.000	0.000	0.000
67	A	168	LEU	0	-0.046	-0.024	19.383	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	169	VAL	0	0.015	0.009	21.143	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	170	LYS	1	0.860	0.910	14.984	0.244	0.244	0.000	0.000	0.000	0.000
70	A	171	ASN	0	-0.044	-0.055	17.481	0.003	0.003	0.000	0.000	0.000	0.000
71	A	172	GLY	0	-0.014	-0.003	20.491	0.014	0.014	0.000	0.000	0.000	0.000
72	A	173	GLU	-1	-0.906	-0.937	22.979	-0.100	-0.100	0.000	0.000	0.000	0.000
73	A	174	SER	0	-0.054	-0.026	22.587	-0.020	-0.020	0.000	0.000	0.000	0.000
74	A	175	ILE	0	-0.047	-0.025	17.379	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	176	ALA	0	-0.014	-0.015	21.573	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	177	SER	0	-0.008	-0.016	23.880	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	178	PHE	0	-0.025	-0.007	23.101	0.001	0.001	0.000	0.000	0.000	0.000
78	A	179	PHE	0	0.007	-0.021	28.478	0.006	0.006	0.000	0.000	0.000	0.000
79	A	180	GLN	0	-0.041	-0.010	31.953	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	181	PHE	0	0.047	0.028	34.285	0.003	0.003	0.000	0.000	0.000	0.000
81	A	182	PHE	0	0.026	0.009	37.999	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	183	GLY	0	0.017	0.011	39.784	0.002	0.002	0.000	0.000	0.000	0.000
83	A	184	GLY	0	-0.028	-0.021	43.224	0.002	0.002	0.000	0.000	0.000	0.000
84	A	185	TRP	0	0.008	0.024	38.555	0.002	0.002	0.000	0.000	0.000	0.000
85	A	186	PRO	0	0.054	0.018	43.519	0.000	0.000	0.000	0.000	0.000	0.000
86	A	187	LYS	1	0.891	0.938	40.769	0.038	0.038	0.000	0.000	0.000	0.000
87	A	188	PRO	0	-0.010	-0.013	36.103	0.000	0.000	0.000	0.000	0.000	0.000
88	A	189	ALA	0	0.031	0.032	36.118	0.001	0.001	0.000	0.000	0.000	0.000
89	A	190	SER	0	-0.012	-0.012	30.775	0.001	0.001	0.000	0.000	0.000	0.000
90	A	191	LEU	0	-0.024	-0.006	28.407	0.002	0.002	0.000	0.000	0.000	0.000
91	A	192	SER	0	0.004	-0.016	25.015	0.002	0.002	0.000	0.000	0.000	0.000
92	A	193	GLY	0	0.004	0.003	24.053	0.008	0.008	0.000	0.000	0.000	0.000
93	A	194	GLY	0	-0.014	-0.010	20.048	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	195	ALA	0	-0.002	0.007	18.297	0.018	0.018	0.000	0.000	0.000	0.000
95	A	196	MET	0	-0.027	-0.017	12.680	-0.023	-0.023	0.000	0.000	0.000	0.000
96	A	197	VAL	0	0.023	0.015	13.425	0.042	0.042	0.000	0.000	0.000	0.000
97	A	198	ARG	1	0.768	0.865	11.722	0.253	0.253	0.000	0.000	0.000	0.000
98	A	199	LEU	0	-0.059	-0.027	10.005	0.060	0.060	0.000	0.000	0.000	0.000
99	A	200	GLU	-1	-0.807	-0.900	10.176	-0.294	-0.294	0.000	0.000	0.000	0.000
100	A	201	PRO	0	-0.018	-0.036	9.405	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	202	GLU	-1	-0.913	-0.956	11.492	-0.046	-0.046	0.000	0.000	0.000	0.000
102	A	203	ASP	-1	-0.754	-0.836	13.040	-0.245	-0.245	0.000	0.000	0.000	0.000
103	A	204	GLN	0	-0.029	-0.028	14.118	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	205	VAL	0	-0.020	-0.005	14.615	0.004	0.004	0.000	0.000	0.000	0.000
105	A	206	TRP	0	-0.024	-0.012	16.929	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	207	VAL	0	0.016	0.019	19.834	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	208	GLN	0	0.065	0.031	22.802	0.005	0.005	0.000	0.000	0.000	0.000
108	A	209	VAL	0	-0.025	0.001	26.321	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	210	GLY	0	0.054	0.030	29.870	0.002	0.002	0.000	0.000	0.000	0.000
110	A	211	VAL	0	-0.013	-0.020	31.131	0.004	0.004	0.000	0.000	0.000	0.000
111	A	212	GLY	0	0.040	0.013	34.835	0.000	0.000	0.000	0.000	0.000	0.000
112	A	213	ASP	-1	-0.916	-0.953	36.693	-0.051	-0.051	0.000	0.000	0.000	0.000
113	A	214	TYR	0	-0.069	-0.024	34.886	0.000	0.000	0.000	0.000	0.000	0.000
114	A	215	ILE	0	0.071	0.023	33.537	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	216	GLY	0	0.000	0.006	34.368	0.001	0.001	0.000	0.000	0.000	0.000
116	A	217	ILE	0	-0.023	-0.003	27.522	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	218	TYR	0	0.008	-0.004	31.883	0.008	0.008	0.000	0.000	0.000	0.000
118	A	219	ALA	0	0.038	0.028	30.265	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	220	SER	0	-0.060	-0.057	32.302	0.007	0.007	0.000	0.000	0.000	0.000
120	A	221	ILE	0	0.091	0.040	33.411	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	222	LYS	1	0.841	0.903	33.173	0.042	0.042	0.000	0.000	0.000	0.000
122	A	223	THR	0	0.008	0.038	32.465	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	224	ASP	-1	-0.760	-0.868	27.724	-0.071	-0.071	0.000	0.000	0.000	0.000
124	A	225	SER	0	0.016	0.013	27.021	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	226	THR	0	-0.023	-0.009	21.746	0.003	0.003	0.000	0.000	0.000	0.000
126	A	227	PHE	0	0.074	0.040	17.554	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	228	SER	0	-0.034	-0.021	16.010	0.015	0.015	0.000	0.000	0.000	0.000
128	A	229	GLY	0	0.041	0.025	13.295	0.022	0.022	0.000	0.000	0.000	0.000
129	A	230	PHE	0	-0.033	-0.014	9.017	0.029	0.029	0.000	0.000	0.000	0.000
130	A	231	LEU	0	-0.005	0.011	2.627	-0.203	-0.181	1.204	-0.322	-0.904	-0.002
131	A	232	VAL	0	-0.047	-0.026	6.766	-0.119	-0.119	0.000	0.000	0.000	0.000
132	A	233	TYR	0	-0.014	-0.016	5.185	-0.084	-0.084	0.000	0.000	0.000	0.000
133	A	234	SER	0	0.019	0.016	2.700	-0.264	0.143	0.606	-0.341	-0.673	-0.001
134	A	235	ASP	-1	-0.754	-0.885	4.723	-0.400	-0.394	-0.001	-0.010	0.005	0.000
135	A	236	TRP	0	-0.045	-0.015	4.087	-0.008	0.107	-0.001	-0.018	-0.097	0.000
136	A	237	HIS	0	-0.031	-0.031	6.651	-0.073	-0.073	0.000	0.000	0.000	0.000
137	A	238	SER	0	0.027	0.002	8.672	0.044	0.044	0.000	0.000	0.000	0.000
138	A	239	SER	0	-0.052	-0.040	10.356	0.072	0.072	0.000	0.000	0.000	0.000
139	A	240	PRO	0	-0.026	-0.001	11.691	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	241	VAL	0	0.029	0.021	13.631	0.003	0.003	0.000	0.000	0.000	0.000
141	A	242	PHE	0	-0.012	-0.002	17.395	0.003	0.003	0.000	0.000	0.000	0.000
142	A	243	ALA	0	0.047	0.031	16.783	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	244	HIS	1	0.896	0.959	12.922	0.277	0.277	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:102:ALA)