FMO DATABASE

FMODB ID: 9G3M2

Calculation Name: 4JQF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4JQF

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H668

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptHSide
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	167
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1674413.061146
FMO2-HF: Nuclear repulsion	1606460.452275
FMO2-HF: Total energy	-67952.608871
FMO2-MP2: Total energy	-68149.485241

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:190:ALA)

Summations of interaction energy for fragment #1(A:190: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.
-2.936	0.268	0.28	-1.357	-2.127	0.001

Interaction energy analysis for fragmet #1(A:190:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.006

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	192	ALA	0	0.029	0.003	3.817	-1.580	0.176	-0.012	-0.806	-0.938	0.001
4	A	193	LEU	0	-0.011	-0.019	2.780	-1.752	-0.867	0.291	-0.311	-0.865	0.000
5	A	194	SER	0	-0.020	-0.007	3.736	-0.225	0.338	0.001	-0.240	-0.324	0.000
6	A	195	ASN	0	-0.044	-0.021	5.945	0.195	0.195	0.000	0.000	0.000	0.000
7	A	196	PRO	0	0.050	0.030	7.870	0.157	0.157	0.000	0.000	0.000	0.000
8	A	197	GLY	0	0.018	0.010	9.826	0.026	0.026	0.000	0.000	0.000	0.000
9	A	198	ALA	0	-0.078	-0.035	11.241	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	199	LEU	0	-0.055	-0.013	9.059	0.052	0.052	0.000	0.000	0.000	0.000
11	A	200	ASP	-1	-0.799	-0.862	13.174	0.386	0.386	0.000	0.000	0.000	0.000
12	A	201	LEU	0	0.063	0.011	15.338	0.057	0.057	0.000	0.000	0.000	0.000
13	A	202	PRO	0	0.003	0.009	16.727	0.032	0.032	0.000	0.000	0.000	0.000
14	A	203	SER	0	-0.003	-0.034	12.016	0.057	0.057	0.000	0.000	0.000	0.000
15	A	204	LEU	0	-0.048	-0.012	11.677	0.161	0.161	0.000	0.000	0.000	0.000
16	A	205	THR	0	-0.007	-0.017	13.101	0.019	0.019	0.000	0.000	0.000	0.000
17	A	206	SER	0	0.016	0.008	12.282	-0.043	-0.043	0.000	0.000	0.000	0.000
18	A	207	LEU	0	-0.023	0.000	6.484	0.055	0.055	0.000	0.000	0.000	0.000
19	A	208	LEU	0	0.007	0.001	10.461	0.000	0.000	0.000	0.000	0.000	0.000
20	A	209	SER	0	-0.045	-0.029	12.630	-0.078	-0.078	0.000	0.000	0.000	0.000
21	A	210	GLU	-1	-0.815	-0.902	9.753	0.482	0.482	0.000	0.000	0.000	0.000
22	A	211	LYS	1	0.817	0.889	6.204	-0.851	-0.851	0.000	0.000	0.000	0.000
23	A	212	ALA	0	0.016	0.012	10.909	-0.114	-0.114	0.000	0.000	0.000	0.000
24	A	213	LYS	1	0.887	0.924	12.634	-0.488	-0.488	0.000	0.000	0.000	0.000
25	A	214	GLU	-1	-0.826	-0.896	8.570	0.554	0.554	0.000	0.000	0.000	0.000
26	A	215	PHE	0	0.061	0.039	13.173	-0.059	-0.059	0.000	0.000	0.000	0.000
27	A	216	LEU	0	-0.002	-0.006	15.221	-0.040	-0.040	0.000	0.000	0.000	0.000
28	A	217	MET	0	-0.069	-0.038	16.035	-0.035	-0.035	0.000	0.000	0.000	0.000
29	A	218	GLU	-1	-0.961	-0.973	12.603	0.047	0.047	0.000	0.000	0.000	0.000
30	A	219	ASN	0	-0.093	-0.052	17.024	-0.036	-0.036	0.000	0.000	0.000	0.000
31	A	220	ARG	1	0.788	0.876	20.168	-0.055	-0.055	0.000	0.000	0.000	0.000
32	A	221	VAL	0	0.019	0.025	20.956	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	222	GLN	0	-0.016	-0.016	23.474	0.003	0.003	0.000	0.000	0.000	0.000
34	A	223	SER	0	-0.032	-0.026	26.675	0.003	0.003	0.000	0.000	0.000	0.000
35	A	224	PHE	0	-0.017	-0.002	22.250	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	225	TYR	0	0.026	0.004	25.878	0.003	0.003	0.000	0.000	0.000	0.000
37	A	226	GLN	0	-0.047	-0.033	22.698	0.004	0.004	0.000	0.000	0.000	0.000
38	A	227	GLN	0	-0.040	-0.036	22.699	0.005	0.005	0.000	0.000	0.000	0.000
39	A	228	GLU	-1	-0.861	-0.931	23.438	0.074	0.074	0.000	0.000	0.000	0.000
40	A	229	LEU	0	-0.006	-0.003	18.421	0.000	0.000	0.000	0.000	0.000	0.000
41	A	230	GLU	-1	-0.829	-0.918	18.464	0.136	0.136	0.000	0.000	0.000	0.000
42	A	231	MET	0	-0.041	-0.024	20.178	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	232	VAL	0	-0.022	0.017	15.381	-0.020	-0.020	0.000	0.000	0.000	0.000
44	A	233	GLU	-1	-0.875	-0.921	14.609	0.013	0.013	0.000	0.000	0.000	0.000
45	A	234	SER	0	0.051	0.023	11.130	0.020	0.020	0.000	0.000	0.000	0.000
46	A	235	LEU	0	-0.023	-0.007	11.865	0.058	0.058	0.000	0.000	0.000	0.000
47	A	236	LEU	0	-0.010	-0.006	13.800	0.036	0.036	0.000	0.000	0.000	0.000
48	A	237	SER	0	-0.043	-0.055	12.924	0.013	0.013	0.000	0.000	0.000	0.000
49	A	238	LEU	0	-0.034	0.001	8.626	0.015	0.015	0.000	0.000	0.000	0.000
50	A	239	ALA	0	0.024	0.004	11.651	0.031	0.031	0.000	0.000	0.000	0.000
51	A	240	ASN	0	-0.008	0.006	14.849	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	241	GLN	0	0.008	0.003	12.966	-0.063	-0.063	0.000	0.000	0.000	0.000
53	A	242	PRO	0	0.012	-0.018	16.461	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	243	VAL	0	0.007	0.007	17.056	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	244	ILE	0	-0.036	-0.011	18.011	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	245	HIS	0	-0.069	-0.037	20.544	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	246	SER	0	-0.048	-0.008	23.306	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	258	THR	0	-0.005	-0.028	29.548	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	259	THR	0	0.100	0.046	24.756	0.005	0.005	0.000	0.000	0.000	0.000
60	A	260	SER	0	0.015	0.012	25.190	0.010	0.010	0.000	0.000	0.000	0.000
61	A	261	LYS	1	0.951	0.973	26.044	-0.069	-0.069	0.000	0.000	0.000	0.000
62	A	262	ALA	0	0.040	0.039	23.272	0.009	0.009	0.000	0.000	0.000	0.000
63	A	263	ILE	0	0.014	0.000	20.587	0.018	0.018	0.000	0.000	0.000	0.000
64	A	264	HIS	0	-0.006	-0.004	21.697	0.018	0.018	0.000	0.000	0.000	0.000
65	A	265	SER	0	0.008	0.003	23.649	0.015	0.015	0.000	0.000	0.000	0.000
66	A	266	ILE	0	0.008	0.011	16.123	0.010	0.010	0.000	0.000	0.000	0.000
67	A	267	PHE	0	0.048	0.009	16.844	0.035	0.035	0.000	0.000	0.000	0.000
68	A	268	LYS	1	0.878	0.964	20.006	-0.117	-0.117	0.000	0.000	0.000	0.000
69	A	269	ASN	0	-0.027	-0.023	20.883	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	270	ALA	0	0.005	0.002	16.634	0.016	0.016	0.000	0.000	0.000	0.000
71	A	271	ILE	0	-0.009	-0.011	18.401	0.012	0.012	0.000	0.000	0.000	0.000
72	A	272	GLN	0	0.013	-0.003	20.677	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	273	LEU	0	0.034	0.031	16.594	0.001	0.001	0.000	0.000	0.000	0.000
74	A	274	LEU	0	-0.061	-0.030	15.881	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	275	GLN	0	-0.034	-0.021	19.732	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	276	GLU	-1	-0.961	-0.973	22.002	0.214	0.214	0.000	0.000	0.000	0.000
77	A	277	LYS	1	0.848	0.930	14.854	-0.455	-0.455	0.000	0.000	0.000	0.000
78	A	278	GLY	0	0.009	0.008	21.513	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	279	LEU	0	-0.008	0.002	17.779	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	280	VAL	0	-0.029	-0.012	21.367	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	281	PHE	0	-0.051	-0.021	24.071	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	282	GLN	0	0.011	-0.009	27.621	0.003	0.003	0.000	0.000	0.000	0.000
83	A	283	LYS	1	0.847	0.933	30.447	-0.070	-0.070	0.000	0.000	0.000	0.000
84	A	284	ASP	-1	-0.939	-0.958	34.088	0.068	0.068	0.000	0.000	0.000	0.000
85	A	285	ASP	-1	-0.833	-0.954	34.543	0.070	0.070	0.000	0.000	0.000	0.000
86	A	286	GLY	0	-0.008	0.012	37.171	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	287	PHE	0	-0.063	-0.029	33.265	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	288	ASP	-1	-0.852	-0.926	31.173	0.106	0.106	0.000	0.000	0.000	0.000
89	A	289	ASN	0	-0.012	-0.012	28.120	0.016	0.016	0.000	0.000	0.000	0.000
90	A	290	LEU	0	-0.015	0.018	27.717	0.004	0.004	0.000	0.000	0.000	0.000
91	A	291	TYR	0	0.006	0.007	25.328	0.003	0.003	0.000	0.000	0.000	0.000
92	A	292	TYR	0	0.018	-0.010	27.264	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	293	VAL	0	0.051	0.027	22.256	0.011	0.011	0.000	0.000	0.000	0.000
94	A	294	THR	0	-0.002	-0.028	24.586	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	295	ARG	1	1.004	1.007	21.481	-0.099	-0.099	0.000	0.000	0.000	0.000
96	A	296	GLU	-1	-0.760	-0.855	24.285	0.050	0.050	0.000	0.000	0.000	0.000
97	A	297	ASP	-1	-0.825	-0.904	26.864	0.060	0.060	0.000	0.000	0.000	0.000
98	A	298	LYS	1	0.912	0.932	27.616	-0.057	-0.057	0.000	0.000	0.000	0.000
99	A	299	ASP	-1	-0.848	-0.902	32.149	0.043	0.043	0.000	0.000	0.000	0.000
100	A	300	LEU	0	-0.017	0.003	30.174	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	301	HIS	0	0.033	0.002	28.239	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	302	ARG	1	0.892	0.938	32.777	-0.043	-0.043	0.000	0.000	0.000	0.000
103	A	303	LYS	1	0.833	0.907	36.263	-0.049	-0.049	0.000	0.000	0.000	0.000
104	A	304	ILE	0	0.027	0.016	33.398	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	305	HIS	0	-0.012	-0.007	35.477	0.000	0.000	0.000	0.000	0.000	0.000
106	A	306	ARG	1	0.896	0.938	36.972	-0.036	-0.036	0.000	0.000	0.000	0.000
107	A	307	ILE	0	-0.043	-0.025	38.668	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	308	ILE	0	0.024	0.011	35.455	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	309	GLN	0	-0.027	-0.016	39.885	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	310	GLN	0	-0.058	-0.019	42.164	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	311	ASP	-1	-0.714	-0.829	43.550	0.032	0.032	0.000	0.000	0.000	0.000
112	A	312	CYS	0	-0.118	-0.070	40.222	0.000	0.000	0.000	0.000	0.000	0.000
113	A	313	GLN	0	-0.045	-0.017	43.903	0.001	0.001	0.000	0.000	0.000	0.000
114	A	314	LYS	1	0.799	0.904	44.437	-0.040	-0.040	0.000	0.000	0.000	0.000
115	A	315	PRO	0	0.011	-0.005	48.875	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	316	ASN	0	0.027	-0.007	51.133	0.001	0.001	0.000	0.000	0.000	0.000
117	A	317	HIS	0	-0.011	0.012	52.505	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	318	MET	0	-0.087	-0.037	48.856	0.000	0.000	0.000	0.000	0.000	0.000
119	A	319	GLU	-1	-0.885	-0.931	44.888	0.031	0.031	0.000	0.000	0.000	0.000
120	A	320	LYS	1	0.868	0.928	45.205	-0.028	-0.028	0.000	0.000	0.000	0.000
121	A	321	GLY	0	0.064	0.035	41.573	0.001	0.001	0.000	0.000	0.000	0.000
122	A	323	HIS	0	0.102	0.068	36.879	0.001	0.001	0.000	0.000	0.000	0.000
123	A	324	PHE	0	0.069	0.023	30.609	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	325	LEU	0	0.026	0.002	35.827	0.001	0.001	0.000	0.000	0.000	0.000
125	A	326	HIS	0	-0.024	-0.004	37.828	0.001	0.001	0.000	0.000	0.000	0.000
126	A	327	ILE	0	0.068	0.019	35.807	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	328	LEU	0	-0.008	0.003	33.698	0.000	0.000	0.000	0.000	0.000	0.000
128	A	329	ALA	0	-0.038	-0.012	36.940	0.000	0.000	0.000	0.000	0.000	0.000
129	A	330	CYS	0	-0.040	-0.016	40.513	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	331	ALA	0	0.029	0.022	36.528	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	332	ARG	1	0.853	0.918	34.189	-0.080	-0.080	0.000	0.000	0.000	0.000
132	A	333	LEU	0	-0.032	0.001	39.161	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	334	SER	0	-0.069	-0.056	41.601	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	335	ILE	0	-0.082	-0.029	36.243	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	336	ARG	1	0.867	0.919	32.211	-0.073	-0.073	0.000	0.000	0.000	0.000
136	A	337	PRO	0	0.086	0.044	37.085	0.004	0.004	0.000	0.000	0.000	0.000
137	A	338	GLY	0	0.002	0.004	35.316	0.001	0.001	0.000	0.000	0.000	0.000
138	A	339	LEU	0	-0.045	0.002	31.644	0.007	0.007	0.000	0.000	0.000	0.000
139	A	340	SER	0	0.076	0.035	28.219	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	341	GLU	-1	-0.879	-0.959	30.494	0.094	0.094	0.000	0.000	0.000	0.000
141	A	342	ALA	0	0.059	0.041	24.980	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	343	VAL	0	0.005	0.000	26.146	0.002	0.002	0.000	0.000	0.000	0.000
143	A	344	LEU	0	-0.031	-0.011	27.644	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	345	GLN	0	-0.048	-0.039	25.870	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	346	GLN	0	-0.009	-0.007	21.841	0.002	0.002	0.000	0.000	0.000	0.000
146	A	347	VAL	0	-0.069	-0.033	25.544	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	348	LEU	0	-0.037	-0.022	28.582	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	349	GLU	-1	-0.773	-0.869	23.241	0.125	0.125	0.000	0.000	0.000	0.000
149	A	350	LEU	0	-0.022	0.005	25.138	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	351	LEU	0	-0.047	-0.035	26.852	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	352	GLU	-1	-0.826	-0.897	28.506	0.058	0.058	0.000	0.000	0.000	0.000
152	A	353	ASP	-1	-0.918	-0.952	23.894	0.068	0.068	0.000	0.000	0.000	0.000
153	A	354	GLN	0	-0.182	-0.102	27.436	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	355	SER	0	-0.054	-0.019	30.092	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	356	ASP	-1	-0.845	-0.906	32.730	0.035	0.035	0.000	0.000	0.000	0.000
156	A	357	ILE	0	-0.107	-0.062	32.155	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	358	VAL	0	0.016	0.007	33.572	0.000	0.000	0.000	0.000	0.000	0.000
158	A	359	SER	0	-0.007	-0.025	32.041	0.000	0.000	0.000	0.000	0.000	0.000
159	A	360	THR	0	-0.071	-0.029	34.743	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	361	MET	0	-0.027	-0.025	36.872	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	362	GLU	-1	-0.905	-0.948	32.449	0.075	0.075	0.000	0.000	0.000	0.000
162	A	363	HIS	0	-0.012	-0.003	30.441	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	364	TYR	0	-0.066	-0.048	34.340	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	365	TYR	0	0.039	0.024	30.367	0.000	0.000	0.000	0.000	0.000	0.000
165	A	366	THR	0	0.012	0.002	37.002	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	367	ALA	0	0.002	-0.001	37.783	0.001	0.001	0.000	0.000	0.000	0.000
167	A	368	PHE	0	-0.020	0.002	34.332	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:190:ALA)