FMO DATABASE

FMODB ID: G67M1

Calculation Name: 4E0Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4E0Q

Chain ID: A

ChEMBL ID:

UniProt ID: Q9VCY3

Base Structure: X-ray

Registration Date: 2023-06-26

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	127
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1130700.189326
FMO2-HF: Nuclear repulsion	1079069.663825
FMO2-HF: Total energy	-51630.5255
FMO2-MP2: Total energy	-51781.644559

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:51:SER)

Summations of interaction energy for fragment #1(A:51:SER)

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.
-3.934	-0.814	0.038	-1.438	-1.72	0.002

Interaction energy analysis for fragmet #1(A:51:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.012

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	53	THR	0	0.014	0.012	3.811	-0.548	1.355	-0.031	-0.951	-0.922	0.000
4	A	54	ILE	0	0.007	0.006	6.967	0.104	0.104	0.000	0.000	0.000	0.000
5	A	55	SER	0	-0.024	0.003	9.811	0.121	0.121	0.000	0.000	0.000	0.000
6	A	56	LEU	0	0.021	-0.009	13.225	0.010	0.010	0.000	0.000	0.000	0.000
7	A	57	HIS	0	-0.007	-0.007	15.524	0.063	0.063	0.000	0.000	0.000	0.000
8	A	58	PRO	0	0.054	0.008	19.238	0.003	0.003	0.000	0.000	0.000	0.000
9	A	59	LEU	0	0.009	0.020	21.774	0.009	0.009	0.000	0.000	0.000	0.000
10	A	60	VAL	0	0.000	0.012	18.092	0.011	0.011	0.000	0.000	0.000	0.000
11	A	61	ILE	0	0.009	0.003	18.381	0.008	0.008	0.000	0.000	0.000	0.000
12	A	62	MET	0	-0.002	0.004	21.255	0.013	0.013	0.000	0.000	0.000	0.000
13	A	63	ASN	0	0.006	-0.003	23.538	0.017	0.017	0.000	0.000	0.000	0.000
14	A	64	ILE	0	-0.025	-0.012	19.077	0.008	0.008	0.000	0.000	0.000	0.000
15	A	65	SER	0	0.061	0.028	23.361	0.011	0.011	0.000	0.000	0.000	0.000
16	A	66	GLU	-1	-0.970	-0.977	25.361	-0.090	-0.090	0.000	0.000	0.000	0.000
17	A	67	HIS	0	-0.029	0.010	25.891	0.001	0.001	0.000	0.000	0.000	0.000
18	A	68	TRP	0	-0.035	-0.025	25.626	0.005	0.005	0.000	0.000	0.000	0.000
19	A	69	THR	0	0.015	0.003	27.662	0.009	0.009	0.000	0.000	0.000	0.000
20	A	70	ARG	1	0.747	0.839	30.192	0.095	0.095	0.000	0.000	0.000	0.000
21	A	71	PHE	0	0.041	0.011	30.694	0.000	0.000	0.000	0.000	0.000	0.000
22	A	72	ARG	1	0.834	0.917	32.701	0.062	0.062	0.000	0.000	0.000	0.000
23	A	73	ALA	0	0.076	0.055	32.174	0.002	0.002	0.000	0.000	0.000	0.000
24	A	74	GLN	0	-0.062	-0.034	34.120	0.001	0.001	0.000	0.000	0.000	0.000
25	A	75	HIS	0	-0.017	-0.019	36.467	0.003	0.003	0.000	0.000	0.000	0.000
26	A	76	GLY	0	0.004	0.002	35.794	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	77	GLU	-1	-0.831	-0.886	30.359	-0.054	-0.054	0.000	0.000	0.000	0.000
28	A	78	PRO	0	-0.025	0.020	30.825	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	79	ARG	1	0.810	0.864	29.062	0.052	0.052	0.000	0.000	0.000	0.000
30	A	80	GLN	0	-0.035	0.007	22.989	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	81	VAL	0	-0.008	0.012	24.224	0.005	0.005	0.000	0.000	0.000	0.000
32	A	82	TYR	0	0.063	0.023	22.095	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	83	GLY	0	0.058	0.004	21.676	0.009	0.009	0.000	0.000	0.000	0.000
34	A	84	ALA	0	-0.029	-0.002	20.381	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	85	LEU	0	0.001	-0.003	14.628	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	86	ILE	0	-0.024	-0.025	18.650	0.010	0.010	0.000	0.000	0.000	0.000
37	A	87	GLY	0	0.021	-0.001	17.411	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	88	LYS	1	0.880	0.958	16.659	0.319	0.319	0.000	0.000	0.000	0.000
39	A	89	GLN	0	0.040	0.015	12.259	-0.128	-0.128	0.000	0.000	0.000	0.000
40	A	90	LYS	1	0.919	0.955	11.988	0.461	0.461	0.000	0.000	0.000	0.000
41	A	91	GLY	0	0.032	0.027	9.359	-0.137	-0.137	0.000	0.000	0.000	0.000
42	A	92	ARG	1	0.933	0.964	3.360	-3.229	-2.012	0.069	-0.487	-0.798	0.002
43	A	93	ASN	0	0.002	0.016	6.689	-0.636	-0.636	0.000	0.000	0.000	0.000
44	A	94	ILE	0	0.043	0.012	8.453	0.223	0.223	0.000	0.000	0.000	0.000
45	A	95	GLU	-1	-0.811	-0.896	11.386	-0.371	-0.371	0.000	0.000	0.000	0.000
46	A	96	ILE	0	0.013	0.006	12.226	0.043	0.043	0.000	0.000	0.000	0.000
47	A	97	MET	0	-0.004	-0.009	16.066	0.010	0.010	0.000	0.000	0.000	0.000
48	A	98	ASN	0	0.033	0.006	19.782	0.027	0.027	0.000	0.000	0.000	0.000
49	A	99	SER	0	0.013	0.009	20.324	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	100	PHE	0	-0.043	-0.007	22.345	0.013	0.013	0.000	0.000	0.000	0.000
51	A	101	GLU	-1	-0.753	-0.833	24.339	-0.101	-0.101	0.000	0.000	0.000	0.000
52	A	102	LEU	0	-0.036	-0.017	23.194	0.006	0.006	0.000	0.000	0.000	0.000
53	A	103	LYS	1	0.774	0.885	27.241	0.058	0.058	0.000	0.000	0.000	0.000
54	A	104	THR	0	0.012	-0.001	28.313	0.000	0.000	0.000	0.000	0.000	0.000
55	A	105	ASP	-1	-0.803	-0.893	31.208	-0.050	-0.050	0.000	0.000	0.000	0.000
56	A	106	VAL	0	0.021	0.011	33.240	0.000	0.000	0.000	0.000	0.000	0.000
57	A	107	ILE	0	-0.019	-0.009	34.831	0.002	0.002	0.000	0.000	0.000	0.000
58	A	108	GLY	0	0.013	-0.007	35.885	0.000	0.000	0.000	0.000	0.000	0.000
59	A	109	ASP	-1	-0.881	-0.926	34.947	-0.029	-0.029	0.000	0.000	0.000	0.000
60	A	110	GLU	-1	-0.928	-0.955	30.962	-0.036	-0.036	0.000	0.000	0.000	0.000
61	A	111	THR	0	-0.078	-0.065	28.333	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	112	VAL	0	-0.003	0.001	29.279	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	113	ILE	0	-0.011	-0.016	25.443	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	114	ASN	0	-0.030	-0.011	28.952	0.003	0.003	0.000	0.000	0.000	0.000
65	A	115	LYS	1	0.933	0.938	29.277	0.040	0.040	0.000	0.000	0.000	0.000
66	A	116	ASP	-1	-0.868	-0.929	30.558	-0.054	-0.054	0.000	0.000	0.000	0.000
67	A	117	TYR	0	-0.052	-0.030	29.682	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	118	TYR	0	-0.017	-0.042	23.463	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	119	ASN	0	0.024	0.015	28.205	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	120	LYS	1	0.978	0.992	29.808	0.060	0.060	0.000	0.000	0.000	0.000
71	A	121	LYS	1	0.858	0.934	28.564	0.088	0.088	0.000	0.000	0.000	0.000
72	A	122	GLU	-1	-0.772	-0.866	23.736	-0.127	-0.127	0.000	0.000	0.000	0.000
73	A	123	GLN	0	-0.013	-0.012	27.258	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	124	GLN	0	0.009	0.005	30.108	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	125	TYR	0	0.001	-0.011	25.278	0.004	0.004	0.000	0.000	0.000	0.000
76	A	126	LYS	1	0.850	0.934	23.783	0.149	0.149	0.000	0.000	0.000	0.000
77	A	127	GLN	0	-0.056	-0.038	27.634	0.000	0.000	0.000	0.000	0.000	0.000
78	A	128	VAL	0	-0.048	-0.016	29.926	0.002	0.002	0.000	0.000	0.000	0.000
79	A	129	PHE	0	-0.024	-0.017	25.437	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	130	SER	0	0.033	0.019	25.838	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	131	ASP	-1	-0.937	-0.973	23.632	-0.185	-0.185	0.000	0.000	0.000	0.000
82	A	132	LEU	0	-0.067	-0.023	20.818	-0.028	-0.028	0.000	0.000	0.000	0.000
83	A	133	ASP	-1	-0.872	-0.932	19.743	-0.148	-0.148	0.000	0.000	0.000	0.000
84	A	134	PHE	0	0.029	0.015	17.614	-0.023	-0.023	0.000	0.000	0.000	0.000
85	A	135	ILE	0	-0.044	-0.022	14.043	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	136	GLY	0	0.019	-0.001	14.221	-0.030	-0.030	0.000	0.000	0.000	0.000
87	A	137	TRP	0	-0.012	0.009	15.716	0.013	0.013	0.000	0.000	0.000	0.000
88	A	138	TYR	0	-0.039	-0.017	16.109	-0.038	-0.038	0.000	0.000	0.000	0.000
89	A	139	THR	0	-0.045	-0.053	18.251	0.024	0.024	0.000	0.000	0.000	0.000
90	A	140	THR	0	-0.011	-0.021	19.462	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	141	GLY	0	0.121	0.065	21.970	0.009	0.009	0.000	0.000	0.000	0.000
92	A	142	ASP	-1	-0.926	-0.974	24.393	-0.072	-0.072	0.000	0.000	0.000	0.000
93	A	150	LYS	1	0.960	0.970	31.499	0.023	0.023	0.000	0.000	0.000	0.000
94	A	151	ILE	0	0.073	0.030	27.241	0.000	0.000	0.000	0.000	0.000	0.000
95	A	152	GLN	0	0.066	0.032	24.706	0.000	0.000	0.000	0.000	0.000	0.000
96	A	153	ARG	1	0.949	0.961	28.139	0.032	0.032	0.000	0.000	0.000	0.000
97	A	154	GLN	0	0.024	0.012	31.138	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	155	ILE	0	0.027	0.014	24.492	0.001	0.001	0.000	0.000	0.000	0.000
99	A	156	ALA	0	0.013	0.011	27.480	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	157	ALA	0	-0.024	-0.002	28.350	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	158	ILE	0	-0.067	-0.029	28.566	0.002	0.002	0.000	0.000	0.000	0.000
102	A	159	ASN	0	-0.070	-0.025	27.854	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	160	GLU	-1	-0.886	-0.939	24.567	-0.107	-0.107	0.000	0.000	0.000	0.000
104	A	161	CYS	0	-0.085	-0.031	22.844	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	162	PRO	0	0.022	0.010	17.320	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	163	ILE	0	0.043	0.040	16.851	0.008	0.008	0.000	0.000	0.000	0.000
107	A	164	MET	0	-0.052	-0.007	14.738	-0.031	-0.031	0.000	0.000	0.000	0.000
108	A	165	LEU	0	0.007	-0.019	12.323	0.011	0.011	0.000	0.000	0.000	0.000
109	A	166	GLN	0	0.021	0.014	11.700	-0.048	-0.048	0.000	0.000	0.000	0.000
110	A	167	LEU	0	0.006	-0.010	8.609	0.006	0.006	0.000	0.000	0.000	0.000
111	A	168	ASN	0	-0.066	-0.036	10.188	0.076	0.076	0.000	0.000	0.000	0.000
112	A	169	PRO	0	0.014	0.019	12.538	0.054	0.054	0.000	0.000	0.000	0.000
113	A	170	LEU	0	0.034	0.006	13.711	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	171	SER	0	-0.013	0.006	16.436	0.000	0.000	0.000	0.000	0.000	0.000
115	A	172	ARG	1	0.927	0.959	19.175	0.128	0.128	0.000	0.000	0.000	0.000
116	A	173	SER	0	-0.011	-0.010	20.944	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	174	VAL	0	0.059	0.022	22.458	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	175	ASP	-1	-0.861	-0.908	24.699	-0.038	-0.038	0.000	0.000	0.000	0.000
119	A	176	HIS	0	0.064	0.023	24.394	0.002	0.002	0.000	0.000	0.000	0.000
120	A	177	LEU	0	0.005	0.015	19.836	0.001	0.001	0.000	0.000	0.000	0.000
121	A	178	PRO	0	0.035	0.018	21.682	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	179	LEU	0	0.030	0.020	22.053	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	180	LYS	1	0.812	0.897	19.423	0.053	0.053	0.000	0.000	0.000	0.000
124	A	181	LEU	0	-0.068	-0.036	16.692	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	182	PHE	0	0.006	-0.016	17.371	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	183	GLU	-1	-0.937	-0.913	18.988	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	184	SER	0	-0.117	-0.077	13.804	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:51:SER)