FMO DATABASE

FMODB ID: M359Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1681181.697348
FMO2-HF: Nuclear repulsion	1613228.879425
FMO2-HF: Total energy	-67952.817923
FMO2-MP2: Total energy	-68149.702346

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.
-1.374	1.683	0.161	-1.21	-2.007	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 : 0.025 / q_NPA : 0.002

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	0.017	-0.005	3.865	-0.591	0.815	-0.004	-0.628	-0.774	0.001
4	A	193	LEU	0	-0.009	-0.010	2.968	-1.007	0.037	0.163	-0.331	-0.875	0.000
5	A	194	SER	0	-0.040	-0.018	3.624	-0.412	0.195	0.002	-0.251	-0.358	0.000
6	A	195	ASN	0	-0.038	-0.021	5.898	0.293	0.293	0.000	0.000	0.000	0.000
7	A	196	PRO	0	0.055	0.030	7.805	0.114	0.114	0.000	0.000	0.000	0.000
8	A	197	GLY	0	0.013	0.002	9.889	0.018	0.018	0.000	0.000	0.000	0.000
9	A	198	ALA	0	-0.068	-0.026	11.372	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	199	LEU	0	-0.055	-0.012	8.795	0.034	0.034	0.000	0.000	0.000	0.000
11	A	200	ASP	-1	-0.801	-0.865	12.927	0.308	0.308	0.000	0.000	0.000	0.000
12	A	201	LEU	0	0.060	0.017	15.050	0.059	0.059	0.000	0.000	0.000	0.000
13	A	202	PRO	0	0.005	0.011	16.505	0.038	0.038	0.000	0.000	0.000	0.000
14	A	203	SER	0	-0.015	-0.038	11.594	0.057	0.057	0.000	0.000	0.000	0.000
15	A	204	LEU	0	-0.043	-0.011	11.656	0.167	0.167	0.000	0.000	0.000	0.000
16	A	205	THR	0	-0.007	-0.025	12.950	0.041	0.041	0.000	0.000	0.000	0.000
17	A	206	SER	0	-0.021	-0.002	12.724	0.010	0.010	0.000	0.000	0.000	0.000
18	A	207	LEU	0	0.014	0.019	6.304	0.044	0.044	0.000	0.000	0.000	0.000
19	A	208	LEU	0	0.004	0.000	10.278	0.050	0.050	0.000	0.000	0.000	0.000
20	A	209	SER	0	-0.043	-0.032	12.836	-0.064	-0.064	0.000	0.000	0.000	0.000
21	A	210	GLU	-1	-0.795	-0.878	9.948	0.493	0.493	0.000	0.000	0.000	0.000
22	A	211	LYS	1	0.828	0.890	6.089	-1.315	-1.315	0.000	0.000	0.000	0.000
23	A	212	ALA	0	0.022	0.015	10.891	-0.122	-0.122	0.000	0.000	0.000	0.000
24	A	213	LYS	1	0.870	0.918	12.690	-0.521	-0.521	0.000	0.000	0.000	0.000
25	A	214	GLU	-1	-0.842	-0.902	8.650	0.843	0.843	0.000	0.000	0.000	0.000
26	A	215	PHE	0	0.068	0.042	13.067	-0.073	-0.073	0.000	0.000	0.000	0.000
27	A	216	LEU	0	-0.005	-0.009	15.152	-0.053	-0.053	0.000	0.000	0.000	0.000
28	A	217	MET	0	-0.057	-0.023	16.066	-0.046	-0.046	0.000	0.000	0.000	0.000
29	A	218	GLU	-1	-0.960	-0.981	12.664	0.178	0.178	0.000	0.000	0.000	0.000
30	A	219	ASN	0	-0.090	-0.051	17.013	-0.047	-0.047	0.000	0.000	0.000	0.000
31	A	220	ARG	1	0.804	0.884	20.107	-0.091	-0.091	0.000	0.000	0.000	0.000
32	A	221	VAL	0	0.017	0.021	20.896	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	222	GLN	0	-0.036	-0.037	23.264	0.004	0.004	0.000	0.000	0.000	0.000
34	A	223	SER	0	-0.048	-0.028	26.304	0.000	0.000	0.000	0.000	0.000	0.000
35	A	224	PHE	0	-0.005	0.005	22.016	0.000	0.000	0.000	0.000	0.000	0.000
36	A	225	TYR	0	0.033	0.005	25.880	0.000	0.000	0.000	0.000	0.000	0.000
37	A	226	GLN	0	-0.046	-0.033	22.815	0.008	0.008	0.000	0.000	0.000	0.000
38	A	227	GLN	0	-0.048	-0.052	22.819	0.007	0.007	0.000	0.000	0.000	0.000
39	A	228	GLU	-1	-0.866	-0.926	23.513	0.105	0.105	0.000	0.000	0.000	0.000
40	A	229	LEU	0	-0.001	-0.003	18.504	0.004	0.004	0.000	0.000	0.000	0.000
41	A	230	GLU	-1	-0.802	-0.894	18.720	0.164	0.164	0.000	0.000	0.000	0.000
42	A	231	MET	0	-0.047	-0.025	20.606	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	232	VAL	0	-0.020	0.011	15.441	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	233	GLU	-1	-0.857	-0.908	14.423	0.128	0.128	0.000	0.000	0.000	0.000
45	A	234	SER	0	0.040	0.023	11.123	0.019	0.019	0.000	0.000	0.000	0.000
46	A	235	LEU	0	-0.030	-0.006	11.670	0.094	0.094	0.000	0.000	0.000	0.000
47	A	236	LEU	0	-0.008	-0.005	13.945	0.026	0.026	0.000	0.000	0.000	0.000
48	A	237	SER	0	-0.057	-0.072	13.209	0.000	0.000	0.000	0.000	0.000	0.000
49	A	238	LEU	0	-0.026	0.008	8.878	0.002	0.002	0.000	0.000	0.000	0.000
50	A	239	ALA	0	0.044	0.015	11.854	0.002	0.002	0.000	0.000	0.000	0.000
51	A	240	ASN	0	-0.015	0.005	15.172	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	241	GLN	0	0.007	0.000	12.905	-0.088	-0.088	0.000	0.000	0.000	0.000
53	A	242	PRO	0	0.000	-0.026	16.395	0.000	0.000	0.000	0.000	0.000	0.000
54	A	243	VAL	0	0.016	0.023	16.986	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	244	ILE	0	-0.011	-0.001	18.191	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	245	HIS	0	-0.062	-0.035	20.811	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	246	SER	0	-0.086	-0.037	22.770	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	258	THR	0	0.020	-0.006	29.488	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	259	THR	0	0.048	0.018	24.648	0.005	0.005	0.000	0.000	0.000	0.000
60	A	260	SER	0	0.024	0.014	24.946	0.010	0.010	0.000	0.000	0.000	0.000
61	A	261	LYS	1	0.972	0.983	25.819	-0.071	-0.071	0.000	0.000	0.000	0.000
62	A	262	ALA	0	0.016	0.028	23.244	0.008	0.008	0.000	0.000	0.000	0.000
63	A	263	ILE	0	0.020	0.003	20.424	0.018	0.018	0.000	0.000	0.000	0.000
64	A	264	HIS	0	-0.017	-0.013	21.583	0.021	0.021	0.000	0.000	0.000	0.000
65	A	265	SER	0	0.006	0.004	23.725	0.014	0.014	0.000	0.000	0.000	0.000
66	A	266	ILE	0	0.007	0.016	15.945	0.008	0.008	0.000	0.000	0.000	0.000
67	A	267	PHE	0	0.052	0.007	17.085	0.037	0.037	0.000	0.000	0.000	0.000
68	A	268	LYS	1	0.826	0.930	20.225	-0.125	-0.125	0.000	0.000	0.000	0.000
69	A	269	ASN	0	-0.052	-0.042	20.804	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	270	ALA	0	0.007	0.007	16.526	0.012	0.012	0.000	0.000	0.000	0.000
71	A	271	ILE	0	-0.011	-0.007	18.191	0.019	0.019	0.000	0.000	0.000	0.000
72	A	272	GLN	0	0.011	0.011	20.641	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	273	LEU	0	0.030	0.017	16.507	0.001	0.001	0.000	0.000	0.000	0.000
74	A	274	LEU	0	-0.081	-0.046	15.938	0.009	0.009	0.000	0.000	0.000	0.000
75	A	275	GLN	0	-0.031	-0.018	19.822	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	276	GLU	-1	-0.946	-0.976	21.712	0.208	0.208	0.000	0.000	0.000	0.000
77	A	277	LYS	1	0.830	0.909	14.656	-0.464	-0.464	0.000	0.000	0.000	0.000
78	A	278	GLY	0	0.022	0.014	21.034	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	279	LEU	0	0.010	0.010	17.393	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	280	VAL	0	-0.035	-0.012	20.964	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	281	PHE	0	-0.043	-0.022	23.723	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	282	GLN	0	-0.009	-0.018	27.304	0.006	0.006	0.000	0.000	0.000	0.000
83	A	283	LYS	1	0.853	0.927	30.112	-0.083	-0.083	0.000	0.000	0.000	0.000
84	A	284	ASP	-1	-0.921	-0.943	33.941	0.069	0.069	0.000	0.000	0.000	0.000
85	A	285	ASP	-1	-0.827	-0.932	34.234	0.079	0.079	0.000	0.000	0.000	0.000
86	A	286	GLY	0	0.012	0.015	36.866	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	287	PHE	0	-0.052	-0.022	33.098	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	288	ASP	-1	-0.820	-0.907	30.756	0.119	0.119	0.000	0.000	0.000	0.000
89	A	289	ASN	0	0.014	0.013	28.341	0.016	0.016	0.000	0.000	0.000	0.000
90	A	290	LEU	0	-0.027	0.006	27.849	0.006	0.006	0.000	0.000	0.000	0.000
91	A	291	TYR	0	0.014	0.015	24.978	0.002	0.002	0.000	0.000	0.000	0.000
92	A	292	TYR	0	-0.003	-0.029	26.787	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	293	VAL	0	0.051	0.032	21.830	0.009	0.009	0.000	0.000	0.000	0.000
94	A	294	THR	0	-0.009	-0.027	24.210	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	295	ARG	1	0.875	0.937	21.164	-0.119	-0.119	0.000	0.000	0.000	0.000
96	A	296	GLU	-1	-0.767	-0.886	24.262	0.074	0.074	0.000	0.000	0.000	0.000
97	A	297	ASP	-1	-0.756	-0.848	26.703	0.070	0.070	0.000	0.000	0.000	0.000
98	A	298	LYS	1	0.900	0.939	26.804	-0.081	-0.081	0.000	0.000	0.000	0.000
99	A	299	ASP	-1	-0.854	-0.891	31.900	0.049	0.049	0.000	0.000	0.000	0.000
100	A	300	LEU	0	-0.005	-0.002	30.185	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	301	HIS	0	0.005	-0.002	27.804	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	302	ARG	1	0.901	0.936	32.633	-0.053	-0.053	0.000	0.000	0.000	0.000
103	A	303	LYS	1	0.824	0.903	36.227	-0.056	-0.056	0.000	0.000	0.000	0.000
104	A	304	ILE	0	0.032	0.015	33.006	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	305	HIS	0	-0.005	-0.006	35.267	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	306	ARG	1	0.895	0.935	36.753	-0.040	-0.040	0.000	0.000	0.000	0.000
107	A	307	ILE	0	-0.038	-0.024	38.368	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	308	ILE	0	0.025	0.013	35.275	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	309	GLN	0	-0.041	-0.027	39.705	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	310	GLN	0	-0.041	-0.002	42.005	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	311	ASP	-1	-0.755	-0.855	43.686	0.032	0.032	0.000	0.000	0.000	0.000
112	A	312	CYS	0	-0.075	-0.054	40.104	0.000	0.000	0.000	0.000	0.000	0.000
113	A	313	GLN	0	-0.043	-0.026	43.704	0.001	0.001	0.000	0.000	0.000	0.000
114	A	314	LYS	1	0.812	0.910	44.266	-0.038	-0.038	0.000	0.000	0.000	0.000
115	A	315	PRO	0	0.002	-0.008	48.914	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	316	ASN	0	0.034	0.002	50.877	0.001	0.001	0.000	0.000	0.000	0.000
117	A	317	HIS	0	-0.011	0.014	52.308	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	318	MET	0	-0.072	-0.032	48.935	0.000	0.000	0.000	0.000	0.000	0.000
119	A	319	GLU	-1	-0.860	-0.912	44.854	0.029	0.029	0.000	0.000	0.000	0.000
120	A	320	LYS	1	0.844	0.910	45.203	-0.028	-0.028	0.000	0.000	0.000	0.000
121	A	321	GLY	0	0.044	0.038	41.443	0.001	0.001	0.000	0.000	0.000	0.000
122	A	323	HIS	0	0.098	0.069	36.479	0.002	0.002	0.000	0.000	0.000	0.000
123	A	324	PHE	0	0.066	0.024	30.329	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	325	LEU	0	0.030	0.004	35.658	0.001	0.001	0.000	0.000	0.000	0.000
125	A	326	HIS	0	-0.040	-0.013	37.758	0.001	0.001	0.000	0.000	0.000	0.000
126	A	327	ILE	0	0.064	0.015	35.504	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	328	LEU	0	-0.022	-0.001	33.602	0.000	0.000	0.000	0.000	0.000	0.000
128	A	329	ALA	0	-0.021	0.001	36.776	0.001	0.001	0.000	0.000	0.000	0.000
129	A	330	CYS	0	-0.040	-0.015	40.373	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	331	ALA	0	0.037	0.024	36.006	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	332	ARG	1	0.750	0.854	33.678	-0.079	-0.079	0.000	0.000	0.000	0.000
132	A	333	LEU	0	-0.033	-0.008	38.936	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	334	SER	0	-0.075	-0.051	41.090	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	335	ILE	0	-0.064	-0.024	36.018	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	336	ARG	1	0.831	0.881	32.010	-0.078	-0.078	0.000	0.000	0.000	0.000
136	A	337	PRO	0	0.049	0.038	36.749	0.003	0.003	0.000	0.000	0.000	0.000
137	A	338	GLY	0	0.019	0.016	35.150	0.000	0.000	0.000	0.000	0.000	0.000
138	A	339	LEU	0	-0.033	-0.003	31.230	0.007	0.007	0.000	0.000	0.000	0.000
139	A	340	SER	0	0.067	0.034	27.703	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	341	GLU	-1	-0.781	-0.901	30.213	0.087	0.087	0.000	0.000	0.000	0.000
141	A	342	ALA	0	0.050	0.045	24.619	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	343	VAL	0	-0.007	-0.006	26.020	0.002	0.002	0.000	0.000	0.000	0.000
143	A	344	LEU	0	-0.035	-0.016	27.418	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	345	GLN	0	-0.032	-0.028	25.749	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	346	GLN	0	-0.011	-0.012	21.726	0.004	0.004	0.000	0.000	0.000	0.000
146	A	347	VAL	0	-0.052	-0.023	25.328	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	348	LEU	0	-0.043	-0.022	28.477	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	349	GLU	-1	-0.773	-0.877	23.052	0.121	0.121	0.000	0.000	0.000	0.000
149	A	350	LEU	0	-0.037	-0.001	24.997	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	351	LEU	0	-0.045	-0.028	26.696	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	352	GLU	-1	-0.790	-0.866	28.303	0.056	0.056	0.000	0.000	0.000	0.000
152	A	353	ASP	-1	-0.819	-0.903	23.580	0.082	0.082	0.000	0.000	0.000	0.000
153	A	354	GLN	0	-0.161	-0.099	26.941	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	355	SER	0	-0.041	-0.006	29.840	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	356	ASP	-1	-0.828	-0.891	32.328	0.041	0.041	0.000	0.000	0.000	0.000
156	A	357	ILE	0	-0.116	-0.057	31.904	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	358	VAL	0	0.004	-0.001	33.488	0.000	0.000	0.000	0.000	0.000	0.000
158	A	359	SER	0	-0.012	-0.023	31.812	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	360	THR	0	-0.064	-0.035	34.406	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	361	MET	0	-0.024	-0.021	36.849	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	362	GLU	-1	-0.894	-0.941	32.283	0.065	0.065	0.000	0.000	0.000	0.000
162	A	363	HIS	0	-0.019	-0.015	31.292	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	364	TYR	0	-0.067	-0.049	34.024	0.000	0.000	0.000	0.000	0.000	0.000
164	A	365	TYR	0	0.011	0.000	30.155	0.000	0.000	0.000	0.000	0.000	0.000
165	A	366	THR	0	-0.022	-0.020	36.930	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	367	ALA	0	0.027	0.006	37.377	0.002	0.002	0.000	0.000	0.000	0.000
167	A	368	PHE	0	-0.027	0.002	34.035	-0.004	-0.004	0.000	0.000	0.000	0.000

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