FMO DATABASE

FMODB ID: JQK49

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

Total energy (hartree)

FMO2-HF: Electronic energy	-903038.65296
FMO2-HF: Nuclear repulsion	857826.587881
FMO2-HF: Total energy	-45212.065078
FMO2-MP2: Total energy	-45341.322677

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.
-11.83	-5.902	3.404	-4.031	-5.3	-0.021

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 : 0.064 / q_NPA : 0.022

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	0.942	0.955	3.868	-3.313	-1.964	-0.004	-0.547	-0.798	0.002
4	A	146	GLU	-1	-0.829	-0.883	2.230	-14.570	-11.163	3.228	-3.143	-3.492	-0.023
5	A	147	MET	0	0.023	0.002	3.075	0.478	1.650	0.180	-0.341	-1.010	0.000
6	A	148	GLU	-1	-0.840	-0.899	5.630	0.857	0.857	0.000	0.000	0.000	0.000
7	A	149	THR	0	-0.017	-0.023	7.433	0.288	0.288	0.000	0.000	0.000	0.000
8	A	150	ARG	1	0.812	0.884	5.806	3.582	3.582	0.000	0.000	0.000	0.000
9	A	151	TYR	0	-0.032	-0.037	9.544	0.198	0.198	0.000	0.000	0.000	0.000
10	A	152	ARG	1	0.796	0.874	11.485	0.445	0.445	0.000	0.000	0.000	0.000
11	A	153	VAL	0	0.005	0.001	12.763	0.089	0.089	0.000	0.000	0.000	0.000
12	A	154	VAL	0	-0.006	-0.006	13.479	0.073	0.073	0.000	0.000	0.000	0.000
13	A	155	LEU	0	-0.041	-0.008	15.557	0.070	0.070	0.000	0.000	0.000	0.000
14	A	156	ASP	-1	-0.872	-0.943	17.328	-0.217	-0.217	0.000	0.000	0.000	0.000
15	A	157	VAL	0	-0.039	-0.013	18.268	0.038	0.038	0.000	0.000	0.000	0.000
16	A	158	SER	0	-0.036	-0.008	19.608	0.030	0.030	0.000	0.000	0.000	0.000
17	A	159	ARG	1	0.950	0.953	21.303	0.292	0.292	0.000	0.000	0.000	0.000
18	A	160	ASP	-1	-0.841	-0.884	22.774	-0.266	-0.266	0.000	0.000	0.000	0.000
19	A	161	PRO	0	0.030	0.011	23.706	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	162	MET	0	-0.040	-0.002	19.524	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	163	VAL	0	0.001	-0.013	22.587	0.008	0.008	0.000	0.000	0.000	0.000
22	A	164	LEU	0	-0.012	0.007	16.125	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	165	VAL	0	0.014	-0.003	20.580	0.031	0.031	0.000	0.000	0.000	0.000
24	A	166	SER	0	-0.002	-0.020	20.935	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	167	MET	0	0.007	-0.010	21.864	0.013	0.013	0.000	0.000	0.000	0.000
26	A	168	SER	0	-0.066	-0.060	22.220	0.012	0.012	0.000	0.000	0.000	0.000
27	A	169	THR	0	-0.034	-0.024	23.864	0.010	0.010	0.000	0.000	0.000	0.000
28	A	170	GLY	0	0.018	0.007	25.928	0.006	0.006	0.000	0.000	0.000	0.000
29	A	171	ARG	1	0.848	0.920	25.138	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	172	ILE	0	0.021	0.022	23.245	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	173	VAL	0	-0.030	-0.023	18.531	0.024	0.024	0.000	0.000	0.000	0.000
32	A	174	ASP	-1	-0.726	-0.817	16.574	-0.255	-0.255	0.000	0.000	0.000	0.000
33	A	175	LEU	0	-0.025	-0.003	19.724	0.006	0.006	0.000	0.000	0.000	0.000
34	A	176	ASN	0	0.044	0.018	20.774	0.020	0.020	0.000	0.000	0.000	0.000
35	A	177	SER	0	0.038	0.006	22.489	0.022	0.022	0.000	0.000	0.000	0.000
36	A	178	ALA	0	0.031	0.023	25.284	0.020	0.020	0.000	0.000	0.000	0.000
37	A	179	ALA	0	0.038	0.021	25.305	0.015	0.015	0.000	0.000	0.000	0.000
38	A	180	GLY	0	0.017	0.012	26.917	0.016	0.016	0.000	0.000	0.000	0.000
39	A	181	LEU	0	-0.004	0.004	28.728	0.014	0.014	0.000	0.000	0.000	0.000
40	A	182	LEU	0	-0.014	0.008	30.075	0.011	0.011	0.000	0.000	0.000	0.000
41	A	183	LEU	0	0.023	0.009	28.450	0.010	0.010	0.000	0.000	0.000	0.000
42	A	184	GLY	0	-0.004	0.000	32.352	0.009	0.009	0.000	0.000	0.000	0.000
43	A	185	GLY	0	-0.007	-0.013	31.852	0.011	0.011	0.000	0.000	0.000	0.000
44	A	186	VAL	0	-0.007	0.006	28.370	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	187	ARG	1	0.885	0.919	18.637	0.159	0.159	0.000	0.000	0.000	0.000
46	A	188	GLN	0	-0.030	-0.029	25.541	0.011	0.011	0.000	0.000	0.000	0.000
47	A	189	ASP	-1	-0.825	-0.901	26.848	-0.031	-0.031	0.000	0.000	0.000	0.000
48	A	190	LEU	0	-0.019	0.000	27.009	0.001	0.001	0.000	0.000	0.000	0.000
49	A	191	LEU	0	-0.009	0.005	21.033	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	192	GLY	0	0.018	0.022	24.214	0.017	0.017	0.000	0.000	0.000	0.000
51	A	193	ALA	0	0.007	0.013	25.658	0.010	0.010	0.000	0.000	0.000	0.000
52	A	194	ALA	0	-0.013	-0.018	27.597	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	195	ILE	0	0.035	0.016	27.229	0.001	0.001	0.000	0.000	0.000	0.000
54	A	196	ALA	0	-0.001	0.002	29.408	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	197	GLN	0	-0.033	-0.022	32.766	0.004	0.004	0.000	0.000	0.000	0.000
56	A	198	GLU	-1	-0.766	-0.847	30.684	-0.055	-0.055	0.000	0.000	0.000	0.000
57	A	199	PHE	0	-0.007	0.001	30.753	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	200	GLU	-1	-0.853	-0.923	36.048	-0.042	-0.042	0.000	0.000	0.000	0.000
59	A	201	GLY	0	-0.023	-0.008	39.681	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	202	ARG	1	0.807	0.884	36.144	0.069	0.069	0.000	0.000	0.000	0.000
61	A	203	ARG	1	0.933	0.949	36.765	0.025	0.025	0.000	0.000	0.000	0.000
62	A	204	ARG	1	0.892	0.930	29.725	0.009	0.009	0.000	0.000	0.000	0.000
63	A	205	GLY	0	0.001	0.007	32.620	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	206	GLU	-1	-0.646	-0.806	33.834	-0.059	-0.059	0.000	0.000	0.000	0.000
65	A	207	PHE	0	0.038	0.036	30.084	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	208	MET	0	-0.006	0.010	25.876	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	209	GLU	-1	-0.930	-0.949	30.145	-0.058	-0.058	0.000	0.000	0.000	0.000
68	A	210	THR	0	-0.001	-0.012	32.614	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	211	MET	0	-0.011	-0.008	27.348	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	212	THR	0	-0.029	-0.033	27.477	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	213	ASN	0	-0.044	-0.028	28.926	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	214	LEU	0	0.020	0.013	31.317	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	215	ALA	0	-0.027	0.005	25.975	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	216	ALA	0	-0.024	-0.010	27.838	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	217	THR	0	-0.034	-0.025	29.353	0.002	0.002	0.000	0.000	0.000	0.000
76	A	218	GLU	-1	-0.955	-0.966	26.064	-0.192	-0.192	0.000	0.000	0.000	0.000
77	A	219	SER	0	-0.065	-0.043	28.861	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	220	ALA	0	-0.088	-0.053	28.869	0.002	0.002	0.000	0.000	0.000	0.000
79	A	221	ALA	0	0.053	0.037	29.916	0.002	0.002	0.000	0.000	0.000	0.000
80	A	222	PRO	0	0.012	0.009	31.738	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	223	VAL	0	-0.043	-0.034	31.957	0.011	0.011	0.000	0.000	0.000	0.000
82	A	224	GLU	-1	-0.911	-0.948	34.294	-0.091	-0.091	0.000	0.000	0.000	0.000
83	A	225	VAL	0	-0.085	-0.043	33.661	0.007	0.007	0.000	0.000	0.000	0.000
84	A	226	LEU	0	0.022	0.018	36.981	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	227	ALA	0	-0.006	0.004	34.594	0.004	0.004	0.000	0.000	0.000	0.000
86	A	228	ARG	1	0.884	0.930	36.343	0.045	0.045	0.000	0.000	0.000	0.000
87	A	229	ARG	1	0.771	0.854	31.714	0.056	0.056	0.000	0.000	0.000	0.000
88	A	230	SER	0	-0.028	-0.032	35.462	0.003	0.003	0.000	0.000	0.000	0.000
89	A	231	GLN	0	-0.078	-0.045	37.893	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	232	LYS	1	0.884	0.956	35.061	0.103	0.103	0.000	0.000	0.000	0.000
91	A	233	ARG	1	0.922	0.940	37.769	0.072	0.072	0.000	0.000	0.000	0.000
92	A	234	LEU	0	-0.068	-0.034	32.568	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	235	LEU	0	0.029	0.019	33.587	0.007	0.007	0.000	0.000	0.000	0.000
94	A	236	VAL	0	-0.018	-0.007	28.460	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	237	VAL	0	0.043	0.019	27.171	0.008	0.008	0.000	0.000	0.000	0.000
96	A	238	PRO	0	-0.044	-0.008	25.635	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	239	ARG	1	0.897	0.933	22.078	0.247	0.247	0.000	0.000	0.000	0.000
98	A	240	VAL	0	-0.002	-0.003	21.664	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	241	PHE	0	0.010	0.008	14.215	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	242	ARG	1	0.943	0.958	16.773	0.164	0.164	0.000	0.000	0.000	0.000
101	A	243	ALA	0	0.037	0.018	12.508	-0.073	-0.073	0.000	0.000	0.000	0.000
102	A	244	ALA	0	-0.013	-0.013	12.289	0.051	0.051	0.000	0.000	0.000	0.000
103	A	245	GLY	0	0.032	0.030	13.400	0.065	0.065	0.000	0.000	0.000	0.000
104	A	246	GLU	-1	-0.785	-0.831	16.953	-0.042	-0.042	0.000	0.000	0.000	0.000
105	A	247	ARG	1	0.924	0.954	17.950	0.044	0.044	0.000	0.000	0.000	0.000
106	A	248	LEU	0	-0.005	0.004	15.614	0.021	0.021	0.000	0.000	0.000	0.000
107	A	249	LEU	0	0.023	-0.005	19.723	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	250	LEU	0	0.015	0.015	18.234	0.005	0.005	0.000	0.000	0.000	0.000
109	A	251	CYS	0	-0.053	-0.037	21.004	0.016	0.016	0.000	0.000	0.000	0.000
110	A	252	GLN	0	0.057	0.028	23.735	0.004	0.004	0.000	0.000	0.000	0.000
111	A	253	ILE	0	-0.053	-0.028	25.659	0.020	0.020	0.000	0.000	0.000	0.000
112	A	254	ASP	-1	-0.818	-0.904	29.025	-0.185	-0.185	0.000	0.000	0.000	0.000
113	A	255	PRO	0	-0.068	-0.041	32.007	0.010	0.010	0.000	0.000	0.000	0.000
114	A	256	ALA	0	-0.011	-0.004	35.551	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	257	ASP	-1	-0.874	-0.919	38.259	-0.082	-0.082	0.000	0.000	0.000	0.000

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