FMO DATABASE

FMODB ID: VQJY1

Calculation Name: 3ESI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ESI

Chain ID: A

ChEMBL ID:

UniProt ID: Q6CYK7

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	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	124
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1056098.134407
FMO2-HF: Nuclear repulsion	1007048.992727
FMO2-HF: Total energy	-49049.14168
FMO2-MP2: Total energy	-49193.028887

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.
-6.504	-5.139	16.314	-5.395	-12.284	-0.022

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 : 0.008 / q_NPA : -0.004

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	PRO	0	0.006	0.012	3.820	-0.822	0.868	-0.024	-0.855	-0.811	0.002
4	A	4	VAL	0	0.034	0.014	6.494	0.341	0.341	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.795	-0.861	8.768	-0.301	-0.301	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.044	-0.020	11.955	0.066	0.066	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.008	-0.003	14.932	0.034	0.034	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.834	0.892	13.863	0.134	0.134	0.000	0.000	0.000	0.000
9	A	9	HIS	0	-0.021	-0.003	18.538	0.026	0.026	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.891	-0.944	21.463	-0.102	-0.102	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.059	-0.041	21.942	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.898	0.950	24.369	0.148	0.148	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.929	0.964	26.613	0.113	0.113	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.039	-0.026	28.865	0.008	0.008	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.911	-0.945	31.608	-0.098	-0.098	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.807	-0.916	30.470	-0.133	-0.133	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.087	-0.031	26.927	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.006	0.006	24.050	0.015	0.015	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.007	-0.011	22.831	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.038	0.024	18.066	0.017	0.017	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.855	-0.915	19.558	-0.194	-0.194	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.002	0.004	13.756	0.020	0.020	0.000	0.000	0.000	0.000
23	A	23	MET	0	0.007	0.017	16.143	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.016	-0.018	10.575	0.002	0.002	0.000	0.000	0.000	0.000
25	A	25	GLN	0	0.054	0.036	10.648	0.009	0.009	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.039	-0.024	8.067	-0.119	-0.119	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.818	-0.916	5.480	0.371	0.371	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.029	-0.036	6.586	-0.074	-0.074	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.889	-0.927	7.086	0.535	0.535	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.074	-0.016	1.890	0.769	-2.585	7.320	-1.430	-2.537	-0.019
31	A	31	PHE	0	0.021	-0.011	2.805	-2.731	-2.022	4.874	-1.680	-3.902	0.006
32	A	32	TRP	0	-0.042	-0.036	2.591	-2.618	-0.641	4.146	-1.336	-4.787	-0.011
33	A	33	PHE	0	-0.028	-0.035	5.908	-0.495	-0.495	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.030	0.033	8.045	-0.364	-0.364	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.077	0.038	9.804	-0.068	-0.068	0.000	0.000	0.000	0.000
36	A	36	HIS	0	-0.056	-0.028	11.827	-0.088	-0.088	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.075	-0.037	6.602	-0.045	-0.045	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.001	-0.007	10.580	-0.134	-0.134	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.049	0.034	12.917	0.037	0.037	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.084	-0.041	15.116	-0.029	-0.029	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.001	0.008	11.788	-0.040	-0.040	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.020	-0.003	11.503	-0.038	-0.038	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.009	0.015	6.615	0.054	0.054	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.004	0.024	6.785	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.054	0.003	9.188	-0.154	-0.154	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.003	-0.008	5.746	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.062	0.044	5.498	-0.159	-0.159	0.000	0.000	0.000	0.000
48	A	48	GLN	0	0.005	0.017	6.329	0.042	0.042	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.013	0.008	9.843	0.085	0.085	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.901	-0.955	5.015	-2.869	-2.833	-0.001	-0.003	-0.031	0.000
51	A	51	TRP	0	0.023	-0.005	4.231	0.811	1.118	-0.001	-0.091	-0.216	0.000
52	A	52	VAL	0	-0.040	-0.013	8.516	0.240	0.240	0.000	0.000	0.000	0.000
53	A	53	MET	0	-0.013	-0.014	10.856	0.172	0.172	0.000	0.000	0.000	0.000
54	A	54	HIS	0	0.020	0.033	8.478	0.214	0.214	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.011	-0.016	10.109	0.091	0.091	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.001	-0.010	13.095	0.090	0.090	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.013	-0.017	13.713	0.066	0.066	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.021	-0.017	12.754	0.066	0.066	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.048	-0.029	15.820	0.056	0.056	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.084	-0.036	18.343	0.030	0.030	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.023	-0.007	19.204	0.026	0.026	0.000	0.000	0.000	0.000
62	A	62	GLN	0	0.003	-0.007	18.977	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.016	0.004	19.475	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	64	TRP	0	-0.032	-0.022	19.931	0.014	0.014	0.000	0.000	0.000	0.000
65	A	65	THR	0	0.064	0.025	16.029	-0.029	-0.029	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.002	-0.017	14.797	0.022	0.022	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.030	0.023	16.903	0.019	0.019	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.008	-0.025	18.804	0.005	0.005	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.016	0.017	15.787	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.808	-0.882	18.968	-0.190	-0.190	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.047	-0.040	21.016	0.016	0.016	0.000	0.000	0.000	0.000
72	A	72	ILE	0	0.021	0.023	15.066	-0.019	-0.019	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.914	0.963	19.055	0.224	0.224	0.000	0.000	0.000	0.000
74	A	74	PHE	0	0.011	0.000	13.751	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.026	-0.004	18.641	0.032	0.032	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.006	-0.009	19.182	0.045	0.045	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.018	0.017	16.058	-0.039	-0.039	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.028	0.023	11.509	0.026	0.026	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.011	-0.005	12.415	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.037	0.011	10.228	-0.057	-0.057	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.002	0.002	10.577	0.038	0.038	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.799	0.899	12.444	0.117	0.117	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.044	0.016	12.672	-0.037	-0.037	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.061	-0.043	11.672	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.826	0.880	15.362	0.171	0.171	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.039	-0.021	12.827	-0.025	-0.025	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.013	0.008	16.634	0.029	0.029	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.009	-0.003	15.014	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.007	-0.012	19.328	0.032	0.032	0.000	0.000	0.000	0.000
90	A	90	TRP	0	0.010	0.001	21.371	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	91	HIS	0	0.007	0.001	23.282	0.013	0.013	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.054	0.020	26.113	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.015	0.019	27.007	0.005	0.005	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.882	0.934	28.394	0.147	0.147	0.000	0.000	0.000	0.000
95	A	95	GLN	0	0.020	0.018	25.059	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.016	-0.004	23.439	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.021	0.009	17.148	0.017	0.017	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.004	-0.010	20.497	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.005	0.008	15.803	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.011	-0.023	18.522	0.018	0.018	0.000	0.000	0.000	0.000
101	A	101	TYR	0	0.026	0.020	11.227	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.006	-0.032	17.020	0.019	0.019	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.019	-0.004	16.309	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.005	0.009	18.005	0.021	0.021	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.812	-0.885	19.494	-0.103	-0.103	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.002	0.018	21.968	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.899	-0.955	25.048	-0.058	-0.058	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.126	-0.064	24.679	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.704	-0.815	22.056	-0.179	-0.179	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.824	0.918	20.899	0.135	0.135	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.020	0.003	20.867	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.020	-0.021	16.583	0.016	0.016	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.004	-0.032	14.937	0.008	0.008	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.031	0.008	18.191	0.010	0.010	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.037	0.002	19.095	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.780	0.888	19.958	0.215	0.215	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.007	-0.008	15.288	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.849	0.927	19.576	0.245	0.245	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.003	-0.004	17.531	-0.034	-0.034	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.012	-0.010	20.948	0.026	0.026	0.000	0.000	0.000	0.000
121	A	121	PRO	0	0.003	0.004	21.989	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.036	0.025	18.792	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	MET	0	-0.076	-0.031	22.620	0.020	0.020	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.941	-0.964	25.041	-0.177	-0.177	0.000	0.000	0.000	0.000

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