FMO DATABASE

FMODB ID: LN7Y9

Calculation Name: 5ESC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5ESC

Chain ID: A

ChEMBL ID:

UniProt ID: Q1JHG0

Base Structure: X-ray

Registration Date: 2023-09-22

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	119
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1009149.981002
FMO2-HF: Nuclear repulsion	961226.79301
FMO2-HF: Total energy	-47923.187992
FMO2-MP2: Total energy	-48062.021678

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:1:MET)

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

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.
-9.655	-3.759	9.251	-4.925	-10.221	-0.031

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.015

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

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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	3	THR	0	0.016	-0.008	3.964	0.641	1.917	-0.011	-0.594	-0.671	0.000
4	A	4	GLN	0	-0.011	-0.027	6.092	0.029	0.029	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.826	-0.908	9.621	-0.286	-0.286	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.032	0.008	4.877	-0.362	-0.362	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.951	0.976	7.508	-0.391	-0.391	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.861	-0.911	10.555	-0.127	-0.127	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.021	0.016	12.442	0.020	0.020	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.074	-0.017	7.890	0.008	0.008	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.064	-0.046	12.474	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.072	-0.050	15.153	0.049	0.049	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.019	0.015	16.120	0.029	0.029	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.036	-0.017	16.782	-0.025	-0.025	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.008	0.008	14.214	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	16	MET	0	-0.026	-0.011	15.626	0.054	0.054	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.004	-0.008	14.282	-0.057	-0.057	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.033	0.019	15.180	0.055	0.055	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.006	-0.001	15.504	-0.036	-0.036	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.001	-0.007	17.793	0.024	0.024	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.804	-0.887	20.562	-0.178	-0.178	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.057	0.014	23.386	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.847	0.924	25.142	0.121	0.121	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.005	0.011	23.524	0.009	0.009	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.010	0.001	24.301	0.010	0.010	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.032	0.001	21.566	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.025	-0.041	20.982	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.017	0.005	19.397	-0.026	-0.026	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.030	0.017	19.727	0.029	0.029	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.031	0.024	19.094	-0.035	-0.035	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.894	0.949	16.690	0.319	0.319	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.993	0.977	17.547	0.165	0.165	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.028	0.009	18.704	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	34	MET	0	0.014	0.027	12.324	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.851	0.934	12.784	0.377	0.377	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.016	0.004	6.389	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	37	TRP	0	-0.049	-0.013	9.555	0.195	0.195	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.789	-0.893	6.566	-0.981	-0.981	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.943	-0.976	2.152	1.075	1.626	1.204	-0.570	-1.185	-0.003
40	A	40	LYS	1	0.884	0.933	2.410	-5.824	-3.874	4.246	-2.104	-4.092	-0.020
41	A	41	THR	0	0.009	0.000	3.768	0.019	0.243	0.009	-0.017	-0.216	0.000
42	A	42	PHE	0	0.018	0.016	6.369	0.163	0.163	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.001	0.001	9.661	0.074	0.074	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.068	-0.048	13.292	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.005	-0.020	16.278	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.752	-0.831	20.010	-0.272	-0.272	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.003	-0.033	21.558	0.016	0.016	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.115	-0.090	24.062	0.020	0.020	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.832	-0.926	25.280	-0.185	-0.185	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.004	0.002	25.339	0.009	0.009	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.002	-0.022	23.742	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.007	0.000	17.907	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.840	0.911	19.733	0.191	0.191	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.004	0.008	21.210	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	55	ASN	0	0.050	0.029	20.050	0.023	0.023	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.042	-0.023	15.679	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.870	-0.928	18.216	-0.234	-0.234	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.880	-0.926	20.898	-0.187	-0.187	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.131	-0.084	18.274	-0.025	-0.025	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.029	0.031	15.552	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.916	0.962	13.582	0.198	0.198	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.019	-0.010	10.544	0.040	0.040	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.868	-0.934	10.796	-0.518	-0.518	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.007	0.003	9.171	0.094	0.094	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.035	-0.021	10.859	-0.064	-0.064	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.020	0.014	10.546	0.011	0.011	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.009	-0.015	14.350	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.832	-0.910	17.128	-0.168	-0.168	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.946	0.944	18.900	0.146	0.146	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.957	-0.976	22.296	-0.124	-0.124	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.907	0.957	18.927	0.120	0.120	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.005	0.016	20.562	0.007	0.007	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.018	0.053	15.601	0.008	0.008	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.064	0.008	14.369	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.065	-0.017	9.333	-0.025	-0.025	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.894	0.951	10.390	0.312	0.312	0.000	0.000	0.000	0.000
77	A	77	PHE	0	0.007	-0.015	4.891	0.085	0.085	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.005	-0.008	6.591	0.180	0.180	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.025	0.012	6.133	-0.508	-0.508	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.010	0.016	8.081	0.248	0.248	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.002	-0.013	10.322	-0.135	-0.135	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.803	-0.883	12.858	-0.361	-0.361	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.027	-0.020	15.841	-0.031	-0.031	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.017	-0.007	16.685	0.040	0.040	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.029	-0.017	20.270	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.964	-0.965	22.715	-0.122	-0.122	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.060	0.037	21.634	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.004	-0.022	18.684	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	89	TYR	0	0.062	0.041	11.884	0.021	0.021	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.002	-0.018	17.974	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.782	-0.882	21.145	-0.123	-0.123	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.027	0.021	18.486	0.013	0.013	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.009	-0.008	19.403	0.005	0.005	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.817	0.884	20.835	0.145	0.145	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.915	0.976	22.975	0.106	0.106	0.000	0.000	0.000	0.000
96	A	96	TRP	0	0.000	-0.012	18.977	0.006	0.006	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.008	0.003	22.579	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	GLN	0	0.009	0.022	24.910	0.014	0.014	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.019	0.017	27.351	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.848	0.922	22.125	0.162	0.162	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.090	-0.036	22.604	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.027	0.014	27.794	0.007	0.007	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.006	-0.010	27.062	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.043	0.015	23.231	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.964	0.983	25.219	0.163	0.163	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.030	0.013	21.900	0.007	0.007	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.065	-0.027	16.598	0.004	0.004	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.036	0.024	16.170	0.012	0.012	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.006	-0.009	11.459	-0.024	-0.024	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.073	-0.039	7.812	0.048	0.048	0.000	0.000	0.000	0.000
111	A	111	HIS	0	0.008	-0.010	7.065	-0.328	-0.328	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.016	-0.020	2.140	0.215	-0.598	2.725	-0.440	-1.472	-0.001
113	A	113	GLU	-1	-0.967	-0.989	3.300	-2.762	-1.712	0.151	-0.569	-0.633	-0.004
114	A	114	ARG	1	0.913	0.945	3.446	-0.029	0.736	0.043	-0.331	-0.476	-0.003
115	A	115	ILE	0	0.009	0.008	2.736	-1.337	-0.444	0.884	-0.300	-1.476	0.000
116	A	116	PHE	0	-0.056	-0.017	6.015	0.325	0.325	0.000	0.000	0.000	0.000
117	A	117	ASN	0	0.050	0.021	9.803	-0.125	-0.125	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.065	-0.046	11.981	0.024	0.024	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.045	-0.035	14.814	0.020	0.020	0.000	0.000	0.000	0.000

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