FMO DATABASE

FMODB ID: 98MZ2

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	OptHSide
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	-1009846.663036
FMO2-HF: Nuclear repulsion	961922.692822
FMO2-HF: Total energy	-47923.970214
FMO2-MP2: Total energy	-48062.749304

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.
-13.805	-6.358	6.682	-4.742	-9.388	-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 : -0.006 / q_NPA : 0.016

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	0.023	-0.002	3.964	-0.080	1.508	-0.011	-0.811	-0.767	0.001
4	A	4	GLN	0	0.002	-0.023	6.176	-0.005	-0.005	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.823	-0.883	9.644	-0.697	-0.697	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.032	0.007	5.337	-0.516	-0.516	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.857	0.919	5.807	2.748	2.748	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.859	-0.906	10.581	-0.682	-0.682	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.033	0.019	12.440	0.112	0.112	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.075	-0.024	7.939	0.071	0.071	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.065	-0.041	12.513	0.073	0.073	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.081	-0.058	15.219	0.146	0.146	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.052	-0.003	16.103	0.089	0.089	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.039	-0.020	16.822	-0.036	-0.036	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.011	0.013	14.270	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	16	MET	0	-0.005	-0.001	15.530	0.090	0.090	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.018	-0.018	14.420	-0.074	-0.074	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.038	0.019	15.168	0.071	0.071	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.003	0.003	15.552	-0.033	-0.033	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.009	-0.007	17.897	0.022	0.022	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.771	-0.884	20.706	-0.189	-0.189	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.042	0.025	23.621	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.837	0.913	25.387	0.127	0.127	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.003	0.011	23.724	0.011	0.011	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.045	-0.026	24.486	0.012	0.012	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.010	0.000	21.363	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.013	-0.019	20.998	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.014	0.002	19.316	-0.033	-0.033	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.014	0.012	19.750	0.038	0.038	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.037	0.022	19.149	-0.047	-0.047	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.839	0.916	16.912	0.459	0.459	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.985	0.974	17.723	0.313	0.313	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.027	0.000	18.916	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.002	0.029	12.647	-0.032	-0.032	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.842	0.922	12.907	0.633	0.633	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.023	0.010	6.721	0.015	0.015	0.000	0.000	0.000	0.000
37	A	37	TRP	0	-0.058	-0.025	9.547	0.234	0.234	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.777	-0.885	6.579	-1.239	-1.239	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.866	-0.938	2.187	-3.943	-3.362	1.121	-0.555	-1.148	-0.002
40	A	40	LYS	1	0.906	0.942	2.380	-7.174	-5.131	3.410	-2.018	-3.435	-0.022
41	A	41	THR	0	0.013	0.012	3.802	0.183	0.428	0.008	-0.038	-0.214	0.000
42	A	42	PHE	0	0.019	0.015	6.359	0.007	0.007	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.002	0.002	10.190	0.153	0.153	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.060	-0.061	13.731	-0.033	-0.033	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.003	-0.005	16.749	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.725	-0.816	20.484	-0.384	-0.384	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.015	-0.026	22.041	0.016	0.016	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.085	-0.062	24.463	0.028	0.028	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.801	-0.895	25.744	-0.229	-0.229	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.022	0.012	25.716	0.014	0.014	0.000	0.000	0.000	0.000
51	A	51	GLN	0	0.009	-0.009	23.916	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.011	0.006	18.275	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.805	0.887	20.071	0.246	0.246	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.010	0.013	21.551	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	ASN	0	0.041	0.019	20.259	0.037	0.037	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.048	-0.028	16.203	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.830	-0.907	18.518	-0.259	-0.259	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.865	-0.906	21.038	-0.179	-0.179	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.110	-0.091	18.594	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.041	0.038	15.697	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.860	0.949	13.840	0.169	0.169	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.019	-0.015	10.707	0.019	0.019	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.842	-0.906	10.746	-0.612	-0.612	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.007	-0.004	9.543	0.106	0.106	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.028	-0.012	10.639	-0.116	-0.116	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.023	0.013	10.667	0.011	0.011	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.014	-0.009	14.065	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.821	-0.909	16.926	-0.471	-0.471	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.950	0.959	18.825	0.304	0.304	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.927	-0.974	22.210	-0.323	-0.323	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.910	0.962	18.680	0.447	0.447	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.000	0.021	20.607	0.012	0.012	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.023	0.071	15.398	0.009	0.009	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.059	0.005	14.250	0.006	0.006	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.091	-0.054	8.882	-0.061	-0.061	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.868	0.918	9.820	0.487	0.487	0.000	0.000	0.000	0.000
77	A	77	PHE	0	0.006	-0.009	4.736	-0.113	0.005	-0.001	-0.007	-0.110	0.000
78	A	78	VAL	0	-0.001	-0.011	6.347	0.279	0.279	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.035	0.016	6.356	-0.462	-0.462	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.020	0.011	8.350	0.212	0.212	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.003	-0.010	10.378	-0.137	-0.137	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.812	-0.875	13.014	-0.316	-0.316	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.027	-0.017	15.880	-0.057	-0.057	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.023	-0.020	16.810	0.037	0.037	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.037	-0.008	20.277	-0.020	-0.020	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.963	-0.970	22.750	-0.150	-0.150	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.062	0.035	21.736	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.004	-0.022	18.776	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	89	TYR	0	0.059	0.044	11.952	0.027	0.027	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.001	-0.019	18.016	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.806	-0.897	21.220	-0.219	-0.219	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.010	0.014	18.548	0.004	0.004	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.004	-0.001	19.536	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.839	0.900	20.839	0.231	0.231	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.899	0.955	23.104	0.249	0.249	0.000	0.000	0.000	0.000
96	A	96	TRP	0	0.002	-0.012	19.268	0.014	0.014	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.014	0.013	22.645	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	98	GLN	0	0.034	0.042	25.065	0.017	0.017	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.018	0.014	27.534	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.837	0.918	22.774	0.377	0.377	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.093	-0.036	22.982	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.027	0.014	28.000	0.010	0.010	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.006	-0.011	27.512	-0.021	-0.021	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.043	0.008	23.564	0.004	0.004	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.896	0.949	25.633	0.236	0.236	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.040	0.018	22.029	0.014	0.014	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.073	-0.035	16.848	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.029	0.026	16.567	0.031	0.031	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.009	-0.012	11.486	-0.067	-0.067	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.048	-0.032	8.249	0.078	0.078	0.000	0.000	0.000	0.000
111	A	111	HIS	0	0.006	-0.011	7.077	-0.365	-0.365	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.019	-0.023	2.507	-0.402	0.005	0.731	-0.199	-0.940	-0.001
113	A	113	GLU	-1	-0.909	-0.944	3.360	-2.073	-1.246	0.071	-0.411	-0.487	-0.003
114	A	114	ARG	1	0.832	0.894	3.460	-0.121	0.671	0.040	-0.355	-0.477	-0.003
115	A	115	ILE	0	0.018	0.010	2.317	-1.542	-0.696	1.313	-0.348	-1.810	-0.001
116	A	116	PHE	0	-0.043	-0.012	5.468	0.556	0.556	0.000	0.000	0.000	0.000
117	A	117	ASN	0	0.058	0.027	9.295	-0.184	-0.184	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.062	-0.045	11.679	0.078	0.078	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.065	-0.063	14.722	0.070	0.070	0.000	0.000	0.000	0.000

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