FMO DATABASE

FMODB ID: 89KGY

Calculation Name: 4L9E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4L9E

Chain ID: A

ChEMBL ID:

UniProt ID: Q3J179

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	OptH
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	115
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-901023.246827
FMO2-HF: Nuclear repulsion	855811.634811
FMO2-HF: Total energy	-45211.612015
FMO2-MP2: Total energy	-45340.890661

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:143:THR)

Summations of interaction energy for fragment #1(A:143:THR)

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.
-6.261	-1.417	4.664	-4.375	-5.133	-0.007

Interaction energy analysis for fragmet #1(A:143:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.069 / q_NPA : 0.013

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	145	ARG	1	1.038	1.016	3.542	-3.581	-1.810	0.025	-0.771	-1.025	0.003
4	A	146	GLU	-1	-0.934	-0.949	2.054	-5.797	-3.615	4.612	-3.414	-3.381	-0.010
5	A	147	MET	0	0.014	-0.010	3.316	0.618	1.441	0.028	-0.187	-0.664	0.000
6	A	148	GLU	-1	-0.924	-0.943	5.225	0.564	0.632	-0.001	-0.003	-0.063	0.000
7	A	149	THR	0	-0.044	-0.036	6.857	0.269	0.269	0.000	0.000	0.000	0.000
8	A	150	ARG	1	0.941	0.961	7.286	1.044	1.044	0.000	0.000	0.000	0.000
9	A	151	TYR	0	-0.041	-0.059	9.281	0.131	0.131	0.000	0.000	0.000	0.000
10	A	152	ARG	1	0.874	0.934	11.297	0.288	0.288	0.000	0.000	0.000	0.000
11	A	153	VAL	0	0.004	-0.002	12.575	0.054	0.054	0.000	0.000	0.000	0.000
12	A	154	VAL	0	0.006	0.009	13.366	0.043	0.043	0.000	0.000	0.000	0.000
13	A	155	LEU	0	-0.052	-0.019	15.272	0.040	0.040	0.000	0.000	0.000	0.000
14	A	156	ASP	-1	-0.996	-1.012	17.034	-0.108	-0.108	0.000	0.000	0.000	0.000
15	A	157	VAL	0	0.010	0.009	18.243	0.020	0.020	0.000	0.000	0.000	0.000
16	A	158	SER	0	-0.074	-0.021	19.470	0.023	0.023	0.000	0.000	0.000	0.000
17	A	159	ARG	1	0.959	0.959	21.229	0.125	0.125	0.000	0.000	0.000	0.000
18	A	160	ASP	-1	-0.856	-0.911	23.369	-0.127	-0.127	0.000	0.000	0.000	0.000
19	A	161	PRO	0	0.020	0.017	23.811	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	162	MET	0	-0.016	-0.006	20.158	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	163	VAL	0	-0.004	-0.013	22.954	0.003	0.003	0.000	0.000	0.000	0.000
22	A	164	LEU	0	-0.028	0.000	16.227	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	165	VAL	0	0.023	0.003	20.776	0.015	0.015	0.000	0.000	0.000	0.000
24	A	166	SER	0	0.023	0.022	21.124	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	167	MET	0	0.016	-0.002	21.875	0.013	0.013	0.000	0.000	0.000	0.000
26	A	168	SER	0	-0.020	-0.003	22.013	0.009	0.009	0.000	0.000	0.000	0.000
27	A	169	THR	0	0.012	0.004	23.999	0.008	0.008	0.000	0.000	0.000	0.000
28	A	170	GLY	0	0.016	-0.003	25.663	0.008	0.008	0.000	0.000	0.000	0.000
29	A	171	ARG	1	0.844	0.921	25.025	0.037	0.037	0.000	0.000	0.000	0.000
30	A	172	ILE	0	0.019	0.021	23.312	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	173	VAL	0	-0.024	-0.018	18.350	0.012	0.012	0.000	0.000	0.000	0.000
32	A	174	ASP	-1	-0.703	-0.804	16.761	-0.178	-0.178	0.000	0.000	0.000	0.000
33	A	175	LEU	0	-0.026	0.004	19.927	0.005	0.005	0.000	0.000	0.000	0.000
34	A	176	ASN	0	0.045	0.028	20.831	0.010	0.010	0.000	0.000	0.000	0.000
35	A	177	SER	0	0.031	0.002	22.378	0.011	0.011	0.000	0.000	0.000	0.000
36	A	178	ALA	0	0.050	0.032	25.071	0.010	0.010	0.000	0.000	0.000	0.000
37	A	179	ALA	0	0.023	0.015	25.473	0.008	0.008	0.000	0.000	0.000	0.000
38	A	180	GLY	0	0.010	0.001	26.724	0.008	0.008	0.000	0.000	0.000	0.000
39	A	181	LEU	0	0.020	0.012	28.497	0.008	0.008	0.000	0.000	0.000	0.000
40	A	182	LEU	0	-0.019	-0.003	30.294	0.007	0.007	0.000	0.000	0.000	0.000
41	A	183	LEU	0	0.031	0.020	28.456	0.005	0.005	0.000	0.000	0.000	0.000
42	A	184	GLY	0	-0.022	-0.005	32.451	0.005	0.005	0.000	0.000	0.000	0.000
43	A	185	GLY	0	0.003	-0.007	31.585	0.005	0.005	0.000	0.000	0.000	0.000
44	A	186	VAL	0	0.016	0.014	28.156	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	187	ARG	1	0.921	0.938	18.562	0.101	0.101	0.000	0.000	0.000	0.000
46	A	188	GLN	0	-0.022	-0.017	25.438	0.000	0.000	0.000	0.000	0.000	0.000
47	A	189	ASP	-1	-0.907	-0.942	26.392	-0.025	-0.025	0.000	0.000	0.000	0.000
48	A	190	LEU	0	-0.044	-0.017	27.027	0.000	0.000	0.000	0.000	0.000	0.000
49	A	191	LEU	0	-0.024	-0.006	21.188	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	192	GLY	0	0.013	0.016	24.318	0.009	0.009	0.000	0.000	0.000	0.000
51	A	193	ALA	0	0.013	0.007	25.639	0.006	0.006	0.000	0.000	0.000	0.000
52	A	194	ALA	0	-0.035	-0.028	27.731	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	195	ILE	0	0.084	0.035	27.518	0.002	0.002	0.000	0.000	0.000	0.000
54	A	196	ALA	0	-0.017	-0.008	29.539	0.002	0.002	0.000	0.000	0.000	0.000
55	A	197	GLN	0	-0.048	-0.027	32.871	0.003	0.003	0.000	0.000	0.000	0.000
56	A	198	GLU	-1	-0.749	-0.847	30.730	-0.043	-0.043	0.000	0.000	0.000	0.000
57	A	199	PHE	0	-0.022	-0.006	30.859	0.000	0.000	0.000	0.000	0.000	0.000
58	A	200	GLU	-1	-0.885	-0.954	36.110	-0.031	-0.031	0.000	0.000	0.000	0.000
59	A	201	GLY	0	-0.029	-0.015	39.846	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	202	ARG	1	0.829	0.923	36.058	0.048	0.048	0.000	0.000	0.000	0.000
61	A	203	ARG	1	0.929	0.953	36.784	0.031	0.031	0.000	0.000	0.000	0.000
62	A	204	ARG	1	0.925	0.946	29.876	0.038	0.038	0.000	0.000	0.000	0.000
63	A	205	GLY	0	-0.026	-0.008	32.821	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	206	GLU	-1	-0.645	-0.822	34.039	-0.048	-0.048	0.000	0.000	0.000	0.000
65	A	207	PHE	0	0.037	0.036	30.218	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	208	MET	0	-0.004	-0.005	25.953	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	209	GLU	-1	-0.938	-0.949	30.238	-0.051	-0.051	0.000	0.000	0.000	0.000
68	A	210	THR	0	-0.020	-0.022	32.633	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	211	MET	0	-0.008	-0.013	27.353	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	212	THR	0	-0.043	-0.035	27.558	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	213	ASN	0	-0.002	-0.005	28.948	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	214	LEU	0	0.020	0.013	31.212	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	215	ALA	0	-0.043	-0.004	25.895	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	216	ALA	0	-0.030	-0.010	27.369	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	217	THR	0	-0.063	-0.044	29.316	0.002	0.002	0.000	0.000	0.000	0.000
76	A	218	GLU	-1	-0.969	-0.974	26.800	-0.099	-0.099	0.000	0.000	0.000	0.000
77	A	219	SER	0	-0.013	-0.011	29.239	0.003	0.003	0.000	0.000	0.000	0.000
78	A	220	ALA	0	-0.092	-0.052	29.222	0.001	0.001	0.000	0.000	0.000	0.000
79	A	221	ALA	0	0.052	0.035	30.172	0.003	0.003	0.000	0.000	0.000	0.000
80	A	222	PRO	0	0.014	0.005	31.747	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	223	VAL	0	-0.058	-0.032	32.273	0.005	0.005	0.000	0.000	0.000	0.000
82	A	224	GLU	-1	-0.905	-0.951	34.610	-0.050	-0.050	0.000	0.000	0.000	0.000
83	A	225	VAL	0	-0.073	-0.036	33.753	0.003	0.003	0.000	0.000	0.000	0.000
84	A	226	LEU	0	0.023	0.019	37.091	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	227	ALA	0	-0.015	0.000	34.697	0.001	0.001	0.000	0.000	0.000	0.000
86	A	228	ARG	1	0.936	0.961	36.435	0.036	0.036	0.000	0.000	0.000	0.000
87	A	229	ARG	1	0.801	0.890	32.594	0.042	0.042	0.000	0.000	0.000	0.000
88	A	230	SER	0	-0.017	-0.029	35.561	0.003	0.003	0.000	0.000	0.000	0.000
89	A	231	GLN	0	-0.067	-0.035	37.785	0.002	0.002	0.000	0.000	0.000	0.000
90	A	232	LYS	1	0.878	0.956	34.993	0.054	0.054	0.000	0.000	0.000	0.000
91	A	233	ARG	1	0.953	0.977	37.754	0.037	0.037	0.000	0.000	0.000	0.000
92	A	234	LEU	0	-0.062	-0.033	32.591	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	235	LEU	0	0.039	0.028	33.841	0.003	0.003	0.000	0.000	0.000	0.000
94	A	236	VAL	0	-0.015	-0.008	28.756	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	237	VAL	0	0.044	0.026	27.411	0.004	0.004	0.000	0.000	0.000	0.000
96	A	238	PRO	0	-0.032	-0.001	25.755	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	239	ARG	1	0.939	0.969	22.384	0.132	0.132	0.000	0.000	0.000	0.000
98	A	240	VAL	0	0.011	0.006	21.667	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	241	PHE	0	0.001	0.008	14.098	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	242	ARG	1	0.945	0.957	16.665	0.143	0.143	0.000	0.000	0.000	0.000
101	A	243	ALA	0	0.032	0.012	12.152	-0.043	-0.043	0.000	0.000	0.000	0.000
102	A	244	ALA	0	0.033	0.016	11.904	0.032	0.032	0.000	0.000	0.000	0.000
103	A	245	GLY	0	-0.008	0.000	13.242	0.035	0.035	0.000	0.000	0.000	0.000
104	A	246	GLU	-1	-0.940	-0.954	16.421	-0.099	-0.099	0.000	0.000	0.000	0.000
105	A	247	ARG	1	0.904	0.941	17.370	0.073	0.073	0.000	0.000	0.000	0.000
106	A	248	LEU	0	0.023	0.013	15.539	0.014	0.014	0.000	0.000	0.000	0.000
107	A	249	LEU	0	0.013	-0.013	19.586	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	250	LEU	0	-0.001	-0.002	18.217	0.000	0.000	0.000	0.000	0.000	0.000
109	A	251	CYS	0	-0.050	-0.033	21.283	0.009	0.009	0.000	0.000	0.000	0.000
110	A	252	GLN	0	0.035	0.018	24.249	0.000	0.000	0.000	0.000	0.000	0.000
111	A	253	ILE	0	-0.041	-0.023	26.140	0.009	0.009	0.000	0.000	0.000	0.000
112	A	254	ASP	-1	-0.845	-0.923	29.262	-0.092	-0.092	0.000	0.000	0.000	0.000
113	A	255	PRO	0	-0.067	-0.042	32.266	0.004	0.004	0.000	0.000	0.000	0.000
114	A	256	ALA	0	0.004	-0.003	35.723	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	257	ASP	-1	-0.918	-0.957	38.346	-0.043	-0.043	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:143:THR)