FMO DATABASE

FMODB ID: 82JNY

Calculation Name: 4L3R-A-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4L3R

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	144
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1312912.823065
FMO2-HF: Nuclear repulsion	1256970.279349
FMO2-HF: Total energy	-55942.543716
FMO2-MP2: Total energy	-56106.920711

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:29:ACE )

Summations of interaction energy for fragment #1(A:29:ACE )

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.
0.384	1.12	0.593	-0.232	-1.096	-0.001

Interaction energy analysis for fragmet #1(A:29:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.084 / q_NPA : -0.056

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	31	ASP	-1	-0.892	-0.947	3.821	0.469	1.167	-0.005	-0.235	-0.458	0.000
4	A	32	VAL	0	-0.047	-0.017	3.221	-0.072	0.219	0.029	-0.088	-0.232	0.000
5	A	33	MET	0	0.025	0.006	2.742	0.739	0.483	0.569	0.102	-0.414	-0.001
6	A	34	GLU	-1	-0.775	-0.879	6.372	-0.296	-0.296	0.000	0.000	0.000	0.000
7	A	35	ILE	0	-0.057	-0.033	8.119	0.136	0.136	0.000	0.000	0.000	0.000
8	A	36	PHE	0	-0.036	-0.030	8.161	0.092	0.092	0.000	0.000	0.000	0.000
9	A	37	ASN	0	-0.078	-0.024	11.228	0.029	0.029	0.000	0.000	0.000	0.000
10	A	38	ASP	-1	-0.949	-0.962	12.709	-0.149	-0.149	0.000	0.000	0.000	0.000
11	A	39	LYS	1	0.818	0.924	12.652	0.277	0.277	0.000	0.000	0.000	0.000
12	A	40	THR	0	-0.052	-0.021	16.901	0.016	0.016	0.000	0.000	0.000	0.000
13	A	41	TRP	0	-0.008	0.002	13.285	0.013	0.013	0.000	0.000	0.000	0.000
14	A	42	LYS	1	0.813	0.900	18.987	0.025	0.025	0.000	0.000	0.000	0.000
15	A	43	LEU	0	-0.023	-0.004	22.478	0.001	0.001	0.000	0.000	0.000	0.000
16	A	44	SER	0	-0.019	-0.013	22.972	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	45	ARG	1	0.931	0.967	21.754	-0.035	-0.035	0.000	0.000	0.000	0.000
18	A	46	ILE	0	0.016	0.015	24.710	0.006	0.006	0.000	0.000	0.000	0.000
19	A	47	THR	0	0.000	0.014	25.925	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	48	THR	0	0.015	-0.003	26.466	0.009	0.009	0.000	0.000	0.000	0.000
21	A	49	GLU	-1	-0.928	-0.963	23.207	0.113	0.113	0.000	0.000	0.000	0.000
22	A	50	LYS	1	0.939	0.963	24.391	-0.079	-0.079	0.000	0.000	0.000	0.000
23	A	51	GLY	0	0.008	0.031	26.821	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	52	LYS	1	0.932	0.945	27.866	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	53	GLU	-1	-0.866	-0.921	30.091	0.031	0.031	0.000	0.000	0.000	0.000
26	A	54	GLN	0	-0.005	-0.004	29.159	0.003	0.003	0.000	0.000	0.000	0.000
27	A	55	PHE	0	0.023	-0.017	28.862	0.002	0.002	0.000	0.000	0.000	0.000
28	A	56	TYR	0	0.018	0.019	28.932	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	57	GLN	0	-0.001	-0.006	32.131	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	58	GLY	0	0.032	0.005	35.536	0.003	0.003	0.000	0.000	0.000	0.000
31	A	59	LEU	0	-0.056	0.003	30.585	0.001	0.001	0.000	0.000	0.000	0.000
32	A	60	TRP	0	-0.006	-0.024	33.064	0.000	0.000	0.000	0.000	0.000	0.000
33	A	61	SER	0	-0.041	-0.037	37.962	0.001	0.001	0.000	0.000	0.000	0.000
34	A	62	ASN	0	-0.016	-0.010	41.563	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	63	GLU	-1	-0.847	-0.928	41.591	0.008	0.008	0.000	0.000	0.000	0.000
36	A	64	ALA	0	-0.012	-0.003	41.976	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	65	GLU	-1	-0.828	-0.929	39.398	0.021	0.021	0.000	0.000	0.000	0.000
38	A	66	GLU	-1	-0.807	-0.890	36.490	0.014	0.014	0.000	0.000	0.000	0.000
39	A	67	LYS	1	0.936	0.964	37.299	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	68	ALA	0	0.011	-0.004	38.706	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	69	SER	0	0.027	-0.002	34.042	0.000	0.000	0.000	0.000	0.000	0.000
42	A	70	ARG	1	0.795	0.888	33.371	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	71	GLU	-1	-0.936	-0.963	34.689	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	72	LEU	0	-0.022	-0.004	33.643	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	73	LEU	0	-0.008	-0.006	27.884	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	74	LYS	1	0.874	0.942	30.431	0.003	0.003	0.000	0.000	0.000	0.000
47	A	75	ILE	0	-0.016	0.018	31.697	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	76	THR	0	0.005	-0.011	27.887	0.002	0.002	0.000	0.000	0.000	0.000
49	A	77	GLU	-1	-0.852	-0.930	27.366	-0.020	-0.020	0.000	0.000	0.000	0.000
50	A	78	ASN	0	-0.044	-0.007	27.338	0.004	0.004	0.000	0.000	0.000	0.000
51	A	79	PHE	0	-0.031	-0.019	25.866	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	80	THR	0	-0.013	0.005	22.534	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	81	LEU	0	-0.003	-0.007	16.439	0.012	0.012	0.000	0.000	0.000	0.000
54	A	82	ASN	0	0.009	0.001	16.919	-0.035	-0.035	0.000	0.000	0.000	0.000
55	A	83	PHE	0	0.048	0.033	11.715	0.035	0.035	0.000	0.000	0.000	0.000
56	A	84	ASN	0	0.023	0.003	13.736	-0.031	-0.031	0.000	0.000	0.000	0.000
57	A	85	CYS	0	0.006	0.004	11.463	0.029	0.029	0.000	0.000	0.000	0.000
58	A	86	ALA	0	0.035	0.019	14.227	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	87	ASP	-1	-0.927	-0.967	17.151	0.011	0.011	0.000	0.000	0.000	0.000
60	A	88	VAL	0	-0.034	-0.009	18.435	0.002	0.002	0.000	0.000	0.000	0.000
61	A	89	ASN	0	-0.061	-0.045	20.336	0.002	0.002	0.000	0.000	0.000	0.000
62	A	90	GLY	0	0.005	0.000	22.332	0.007	0.007	0.000	0.000	0.000	0.000
63	A	91	GLU	-1	-0.940	-0.953	17.204	0.111	0.111	0.000	0.000	0.000	0.000
64	A	92	VAL	0	-0.020	-0.007	13.927	0.000	0.000	0.000	0.000	0.000	0.000
65	A	93	THR	0	-0.027	-0.007	13.152	0.026	0.026	0.000	0.000	0.000	0.000
66	A	94	GLY	0	0.035	0.010	10.978	-0.044	-0.044	0.000	0.000	0.000	0.000
67	A	95	THR	0	-0.079	-0.039	12.029	0.048	0.048	0.000	0.000	0.000	0.000
68	A	96	VAL	0	0.022	0.006	14.180	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	97	SER	0	0.042	0.027	16.347	0.004	0.004	0.000	0.000	0.000	0.000
70	A	98	ALA	0	-0.021	-0.015	19.386	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	99	HIS	1	0.829	0.911	21.958	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	100	ALA	0	0.007	0.024	25.536	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	101	VAL	0	-0.016	-0.010	27.798	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	102	LYS	1	0.903	0.948	31.440	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	103	ALA	0	-0.046	-0.005	29.563	0.000	0.000	0.000	0.000	0.000	0.000
76	A	104	ASN	0	-0.007	-0.021	26.245	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	105	ILE	0	-0.009	0.004	21.112	0.004	0.004	0.000	0.000	0.000	0.000
78	A	106	SER	0	-0.007	-0.013	22.422	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	107	ASP	-1	-0.859	-0.914	18.782	0.028	0.028	0.000	0.000	0.000	0.000
80	A	108	ALA	0	-0.033	-0.017	18.790	0.009	0.009	0.000	0.000	0.000	0.000
81	A	109	ILE	0	0.016	-0.007	16.518	0.008	0.008	0.000	0.000	0.000	0.000
82	A	110	LEU	0	-0.001	0.008	10.499	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	111	LYS	1	0.908	0.958	11.568	-0.370	-0.370	0.000	0.000	0.000	0.000
84	A	112	ILE	0	0.031	0.001	6.894	-0.096	-0.096	0.000	0.000	0.000	0.000
85	A	113	ASP	-1	-0.851	-0.927	6.747	1.768	1.768	0.000	0.000	0.000	0.000
86	A	114	GLY	0	0.037	-0.005	4.360	-0.273	-0.270	0.000	-0.011	0.008	0.000
87	A	115	LYS	1	0.887	0.959	5.356	-1.838	-1.838	0.000	0.000	0.000	0.000
88	A	116	GLU	-1	-0.898	-0.935	7.030	0.316	0.316	0.000	0.000	0.000	0.000
89	A	117	HIS	0	-0.047	-0.006	8.985	-0.202	-0.202	0.000	0.000	0.000	0.000
90	A	118	THR	0	-0.045	-0.041	10.290	-0.129	-0.129	0.000	0.000	0.000	0.000
91	A	119	ILE	0	-0.005	-0.022	10.530	0.083	0.083	0.000	0.000	0.000	0.000
92	A	120	SER	0	-0.051	-0.012	12.785	-0.044	-0.044	0.000	0.000	0.000	0.000
93	A	121	ILE	0	0.055	0.027	14.963	0.010	0.010	0.000	0.000	0.000	0.000
94	A	122	SER	0	-0.016	-0.006	17.443	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	123	GLY	0	0.024	0.004	20.242	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	124	LYS	1	0.936	0.966	23.220	-0.060	-0.060	0.000	0.000	0.000	0.000
97	A	125	ALA	0	0.033	0.022	25.995	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	126	TYR	0	-0.028	-0.001	27.256	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	127	GLY	0	0.050	0.017	29.791	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	128	SER	0	-0.022	-0.019	31.974	0.004	0.004	0.000	0.000	0.000	0.000
101	A	129	GLU	-1	-0.705	-0.867	30.830	0.020	0.020	0.000	0.000	0.000	0.000
102	A	130	SER	0	-0.061	-0.049	34.266	0.001	0.001	0.000	0.000	0.000	0.000
103	A	131	ASP	-1	-0.818	-0.901	34.123	0.018	0.018	0.000	0.000	0.000	0.000
104	A	132	LYS	1	0.900	0.949	33.977	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	133	LEU	0	0.041	0.039	29.348	0.004	0.004	0.000	0.000	0.000	0.000
106	A	134	ALA	0	0.009	0.004	29.626	0.004	0.004	0.000	0.000	0.000	0.000
107	A	135	LYS	1	0.900	0.949	29.253	-0.029	-0.029	0.000	0.000	0.000	0.000
108	A	136	VAL	0	0.003	0.006	27.823	0.006	0.006	0.000	0.000	0.000	0.000
109	A	137	PHE	0	0.010	0.002	22.750	0.009	0.009	0.000	0.000	0.000	0.000
110	A	138	ILE	0	0.009	-0.001	24.489	0.007	0.007	0.000	0.000	0.000	0.000
111	A	139	SER	0	-0.025	-0.021	24.903	0.008	0.008	0.000	0.000	0.000	0.000
112	A	140	GLY	0	0.005	0.004	24.246	0.009	0.009	0.000	0.000	0.000	0.000
113	A	141	LEU	0	-0.011	-0.013	19.151	0.014	0.014	0.000	0.000	0.000	0.000
114	A	142	PHE	0	-0.006	-0.005	19.841	0.014	0.014	0.000	0.000	0.000	0.000
115	A	143	ASN	0	-0.024	0.008	21.698	0.014	0.014	0.000	0.000	0.000	0.000
116	A	144	VAL	0	-0.035	-0.020	16.411	0.002	0.002	0.000	0.000	0.000	0.000
117	A	145	PHE	0	-0.040	-0.019	17.145	0.007	0.007	0.000	0.000	0.000	0.000
118	A	146	LYS	1	0.949	0.981	14.158	-0.155	-0.155	0.000	0.000	0.000	0.000
119	A	147	TYR	0	-0.029	-0.015	7.411	0.007	0.007	0.000	0.000	0.000	0.000
120	A	148	GLU	-1	-0.847	-0.920	12.639	0.154	0.154	0.000	0.000	0.000	0.000
121	A	149	GLY	0	-0.025	-0.025	12.729	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	150	ASP	-1	-0.813	-0.892	12.247	-0.098	-0.098	0.000	0.000	0.000	0.000
123	A	151	VAL	0	0.020	0.011	13.261	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	152	HIS	0	-0.003	0.007	14.451	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	153	ASN	0	-0.081	-0.054	16.543	0.032	0.032	0.000	0.000	0.000	0.000
126	A	154	LEU	0	0.028	0.028	12.739	0.001	0.001	0.000	0.000	0.000	0.000
127	A	155	THR	0	-0.052	-0.029	15.679	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	156	LEU	0	0.014	0.006	14.671	0.032	0.032	0.000	0.000	0.000	0.000
129	A	157	TYR	0	-0.045	-0.033	17.272	-0.022	-0.022	0.000	0.000	0.000	0.000
130	A	158	PHE	0	0.028	0.007	18.933	0.016	0.016	0.000	0.000	0.000	0.000
131	A	159	LYS	1	0.950	0.978	21.641	-0.158	-0.158	0.000	0.000	0.000	0.000
132	A	160	ASP	-1	-0.877	-0.927	24.632	0.066	0.066	0.000	0.000	0.000	0.000
133	A	161	GLY	0	0.038	0.023	28.045	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	162	ASN	0	-0.022	-0.025	28.933	0.009	0.009	0.000	0.000	0.000	0.000
135	A	163	THR	0	-0.083	-0.040	29.094	0.000	0.000	0.000	0.000	0.000	0.000
136	A	164	THR	0	0.041	0.012	22.873	0.009	0.009	0.000	0.000	0.000	0.000
137	A	165	LYS	1	0.834	0.926	24.688	-0.073	-0.073	0.000	0.000	0.000	0.000
138	A	166	VAL	0	0.004	0.004	21.090	0.013	0.013	0.000	0.000	0.000	0.000
139	A	167	MET	0	-0.037	-0.008	20.432	-0.018	-0.018	0.000	0.000	0.000	0.000
140	A	168	GLY	0	-0.002	0.007	20.125	0.009	0.009	0.000	0.000	0.000	0.000
141	A	169	PHE	0	-0.008	-0.029	18.323	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	170	THR	0	0.009	0.000	19.590	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	171	ALA	0	0.011	0.012	17.514	0.008	0.008	0.000	0.000	0.000	0.000
144	A	172	ARG	0	-0.037	-0.014	19.501	-0.067	-0.067	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:29:ACE )