FMO DATABASE

FMODB ID: 6YYRZ

Calculation Name: 5EXV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5EXV

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KL40

Base Structure: X-ray

Registration Date: 2023-09-21

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	163
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1598843.933665
FMO2-HF: Nuclear repulsion	1534771.94259
FMO2-HF: Total energy	-64071.991076
FMO2-MP2: Total energy	-64258.646555

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:3:SER)

Summations of interaction energy for fragment #1(A:3: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.
-8.889	-4.769	9.165	-5.329	-7.954	-0.034

Interaction energy analysis for fragmet #1(A:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / 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

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	5	GLN	0	0.119	0.066	2.281	-11.238	-8.556	4.794	-3.204	-4.272	-0.027
4	A	6	GLN	0	-0.054	-0.038	2.163	0.183	1.046	4.373	-1.998	-3.237	-0.007
5	A	7	GLN	0	-0.096	-0.027	3.921	0.912	1.377	-0.001	-0.120	-0.344	0.000
6	A	8	VAL	0	-0.029	-0.035	5.236	0.809	0.919	-0.001	-0.007	-0.101	0.000
7	A	9	ALA	0	0.075	0.044	8.665	0.202	0.202	0.000	0.000	0.000	0.000
8	A	10	GLN	0	-0.075	-0.030	10.078	0.160	0.160	0.000	0.000	0.000	0.000
9	A	11	LEU	0	0.048	-0.002	12.240	0.074	0.074	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.036	0.058	11.513	0.079	0.079	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.752	-0.907	13.744	-0.373	-0.373	0.000	0.000	0.000	0.000
12	A	14	GLN	0	0.018	-0.012	16.333	0.033	0.033	0.000	0.000	0.000	0.000
13	A	15	GLN	0	-0.121	-0.036	17.299	0.047	0.047	0.000	0.000	0.000	0.000
14	A	16	PRO	0	0.049	0.035	18.751	0.003	0.003	0.000	0.000	0.000	0.000
15	A	17	THR	0	-0.048	-0.053	20.558	0.020	0.020	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.007	0.009	17.637	0.025	0.025	0.000	0.000	0.000	0.000
17	A	19	LEU	0	-0.004	-0.005	17.739	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	20	PRO	0	0.046	-0.002	14.376	0.005	0.005	0.000	0.000	0.000	0.000
19	A	21	ALA	0	-0.003	0.009	15.396	0.029	0.029	0.000	0.000	0.000	0.000
20	A	22	ALA	0	0.010	0.007	17.566	0.021	0.021	0.000	0.000	0.000	0.000
21	A	23	MET	0	-0.018	0.000	12.227	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.024	0.010	13.242	0.004	0.004	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.904	-0.940	14.326	0.142	0.142	0.000	0.000	0.000	0.000
24	A	26	GLN	0	-0.077	-0.040	14.960	0.018	0.018	0.000	0.000	0.000	0.000
25	A	27	LEU	0	-0.074	-0.036	10.282	-0.038	-0.038	0.000	0.000	0.000	0.000
26	A	28	ASN	0	-0.072	-0.024	11.530	0.091	0.091	0.000	0.000	0.000	0.000
27	A	29	VAL	0	-0.044	-0.011	8.481	0.136	0.136	0.000	0.000	0.000	0.000
28	A	30	THR	0	-0.011	-0.024	11.688	-0.153	-0.153	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.830	-0.943	12.057	0.042	0.042	0.000	0.000	0.000	0.000
30	A	32	PHE	0	0.001	-0.002	11.146	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	33	ASP	-1	-0.792	-0.879	8.025	0.826	0.826	0.000	0.000	0.000	0.000
32	A	34	ILE	0	-0.042	-0.018	7.920	0.110	0.110	0.000	0.000	0.000	0.000
33	A	35	VAL	0	-0.026	-0.021	10.067	-0.144	-0.144	0.000	0.000	0.000	0.000
34	A	36	HIS	0	0.014	0.000	5.620	-0.118	-0.118	0.000	0.000	0.000	0.000
35	A	37	ALA	0	-0.086	-0.027	5.799	-0.204	-0.204	0.000	0.000	0.000	0.000
36	A	38	LEU	0	-0.011	-0.001	6.770	-0.457	-0.457	0.000	0.000	0.000	0.000
37	A	39	PRO	0	0.012	-0.006	9.006	-0.093	-0.093	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.852	-0.943	10.380	-0.280	-0.280	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.964	-0.970	11.844	-0.383	-0.383	0.000	0.000	0.000	0.000
40	A	42	MET	0	-0.101	-0.045	13.383	0.062	0.062	0.000	0.000	0.000	0.000
41	A	43	VAL	0	-0.050	-0.023	11.357	0.072	0.072	0.000	0.000	0.000	0.000
42	A	44	ALA	0	0.055	0.026	14.420	-0.027	-0.027	0.000	0.000	0.000	0.000
43	A	45	VAL	0	-0.034	-0.016	11.339	0.041	0.041	0.000	0.000	0.000	0.000
44	A	46	VAL	0	-0.009	-0.003	14.643	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.884	-0.946	16.660	-0.040	-0.040	0.000	0.000	0.000	0.000
46	A	48	GLY	0	-0.005	-0.015	18.116	0.000	0.000	0.000	0.000	0.000	0.000
47	A	49	SER	0	-0.065	-0.024	19.724	0.003	0.003	0.000	0.000	0.000	0.000
48	A	50	HIS	0	-0.008	-0.015	22.601	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	51	ALA	0	0.092	0.052	23.258	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	52	GLN	0	-0.066	-0.065	25.194	0.000	0.000	0.000	0.000	0.000	0.000
51	A	53	THR	0	0.024	0.022	27.335	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	54	ILE	0	0.026	0.029	23.746	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.009	-0.017	26.761	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.883	-0.921	28.947	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	57	SER	0	-0.079	-0.046	29.115	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	58	LEU	0	0.001	-0.011	27.379	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	59	PRO	0	-0.067	-0.032	31.426	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.898	-0.917	34.202	-0.049	-0.049	0.000	0.000	0.000	0.000
59	A	61	TRP	0	0.007	0.007	27.639	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	62	GLY	0	0.051	0.041	33.515	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	63	PRO	0	-0.026	-0.030	34.867	0.002	0.002	0.000	0.000	0.000	0.000
62	A	64	VAL	0	-0.006	0.006	30.261	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	65	THR	0	-0.005	-0.011	30.153	0.004	0.004	0.000	0.000	0.000	0.000
64	A	66	THR	0	-0.035	-0.009	28.838	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	67	ILE	0	-0.025	-0.011	26.533	0.002	0.002	0.000	0.000	0.000	0.000
66	A	68	MET	0	0.030	0.019	26.529	0.002	0.002	0.000	0.000	0.000	0.000
67	A	69	THR	0	-0.043	-0.034	24.345	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	70	ILE	0	0.063	0.026	26.371	0.008	0.008	0.000	0.000	0.000	0.000
69	A	71	ALA	0	-0.002	-0.011	28.137	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	72	GLY	0	0.051	0.038	27.402	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	73	SER	0	-0.056	-0.014	28.408	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	74	ILE	0	-0.002	-0.004	27.346	0.004	0.004	0.000	0.000	0.000	0.000
73	A	75	PHE	0	-0.030	-0.004	30.165	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	76	GLU	-1	-0.827	-0.926	30.712	-0.039	-0.039	0.000	0.000	0.000	0.000
75	A	77	VAL	0	-0.027	-0.008	32.303	0.000	0.000	0.000	0.000	0.000	0.000
76	A	78	LYS	1	0.858	0.914	33.685	0.036	0.036	0.000	0.000	0.000	0.000
77	A	79	ALA	0	0.032	0.018	35.115	0.001	0.001	0.000	0.000	0.000	0.000
78	A	80	PRO	0	0.028	0.017	35.010	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	81	PHE	0	0.020	0.015	30.316	0.004	0.004	0.000	0.000	0.000	0.000
80	A	82	PRO	0	0.012	0.025	33.743	0.000	0.000	0.000	0.000	0.000	0.000
81	A	83	LYS	1	0.978	0.972	34.882	0.017	0.017	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.046	0.001	35.525	0.001	0.001	0.000	0.000	0.000	0.000
83	A	85	LYS	1	0.941	0.978	36.513	0.000	0.000	0.000	0.000	0.000	0.000
84	A	86	VAL	0	0.052	0.033	33.379	0.001	0.001	0.000	0.000	0.000	0.000
85	A	87	ALA	0	-0.029	-0.017	36.291	0.000	0.000	0.000	0.000	0.000	0.000
86	A	88	ARG	1	0.882	0.923	37.712	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	89	GLY	0	0.040	0.028	35.165	0.002	0.002	0.000	0.000	0.000	0.000
88	A	90	TYR	0	-0.030	-0.001	32.729	0.003	0.003	0.000	0.000	0.000	0.000
89	A	91	TYR	0	0.109	0.060	30.919	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	92	ASN	0	-0.048	-0.030	33.224	0.001	0.001	0.000	0.000	0.000	0.000
91	A	93	LEU	0	0.049	0.034	35.992	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	94	MET	0	-0.106	-0.050	37.880	0.000	0.000	0.000	0.000	0.000	0.000
93	A	95	GLY	0	0.030	0.045	39.736	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	96	ARG	1	0.764	0.859	40.474	0.017	0.017	0.000	0.000	0.000	0.000
95	A	97	ASP	-1	-0.895	-0.960	43.134	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	98	GLY	0	0.040	0.040	42.094	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.810	-0.891	38.536	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.024	-0.009	31.909	0.002	0.002	0.000	0.000	0.000	0.000
99	A	101	HIS	0	-0.024	-0.009	36.520	0.001	0.001	0.000	0.000	0.000	0.000
100	A	102	GLY	0	0.040	-0.003	35.561	0.000	0.000	0.000	0.000	0.000	0.000
101	A	103	HIS	0	-0.033	-0.037	34.790	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	104	LEU	0	0.049	0.028	29.213	0.002	0.002	0.000	0.000	0.000	0.000
103	A	105	LYS	1	0.783	0.884	28.457	-0.035	-0.035	0.000	0.000	0.000	0.000
104	A	106	LEU	0	0.042	0.009	26.090	0.005	0.005	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.775	-0.873	24.795	0.029	0.029	0.000	0.000	0.000	0.000
106	A	108	ASN	0	-0.069	-0.037	24.039	0.000	0.000	0.000	0.000	0.000	0.000
107	A	109	ILE	0	-0.060	-0.026	20.886	0.010	0.010	0.000	0.000	0.000	0.000
108	A	110	SER	0	-0.030	-0.025	16.519	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	111	HIS	0	0.013	0.015	13.162	-0.033	-0.033	0.000	0.000	0.000	0.000
110	A	112	VAL	0	-0.005	-0.006	17.223	0.008	0.008	0.000	0.000	0.000	0.000
111	A	113	ALA	0	0.012	0.012	15.006	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	114	LEU	0	-0.004	0.005	16.829	0.010	0.010	0.000	0.000	0.000	0.000
113	A	115	VAL	0	0.010	0.013	16.093	-0.026	-0.026	0.000	0.000	0.000	0.000
114	A	116	SER	0	-0.033	-0.042	17.681	0.021	0.021	0.000	0.000	0.000	0.000
115	A	117	LYS	1	0.845	0.933	17.052	0.223	0.223	0.000	0.000	0.000	0.000
116	A	118	PRO	0	-0.009	0.016	18.984	0.028	0.028	0.000	0.000	0.000	0.000
117	A	119	PHE	0	-0.001	0.002	21.179	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	120	MET	0	-0.011	-0.001	23.608	0.011	0.011	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.007	0.008	25.283	0.009	0.009	0.000	0.000	0.000	0.000
120	A	122	ARG	1	0.786	0.868	26.122	0.117	0.117	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-0.842	-0.914	23.701	-0.136	-0.136	0.000	0.000	0.000	0.000
122	A	124	SER	0	-0.065	-0.054	22.063	0.021	0.021	0.000	0.000	0.000	0.000
123	A	125	HIS	0	0.055	0.024	21.954	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	126	TYR	0	-0.013	-0.011	18.009	0.023	0.023	0.000	0.000	0.000	0.000
125	A	127	PHE	0	0.052	0.032	21.338	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	128	GLY	0	0.042	0.012	18.911	0.009	0.009	0.000	0.000	0.000	0.000
127	A	129	PHE	0	-0.012	0.000	18.973	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	130	PHE	0	0.030	0.004	16.376	0.008	0.008	0.000	0.000	0.000	0.000
129	A	131	THR	0	0.033	0.017	17.529	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	132	ALA	0	-0.022	0.014	16.562	0.014	0.014	0.000	0.000	0.000	0.000
131	A	133	GLN	0	0.025	-0.006	15.659	0.033	0.033	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.056	0.035	14.428	0.038	0.038	0.000	0.000	0.000	0.000
133	A	135	GLU	-1	-0.966	-0.991	15.281	0.098	0.098	0.000	0.000	0.000	0.000
134	A	136	ASN	0	-0.005	-0.011	18.241	-0.021	-0.021	0.000	0.000	0.000	0.000
135	A	137	ALA	0	-0.024	0.005	19.738	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	138	PHE	0	-0.028	-0.023	22.685	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	139	LYS	1	0.916	0.953	20.437	0.019	0.019	0.000	0.000	0.000	0.000
138	A	140	ILE	0	-0.024	0.001	23.971	0.002	0.002	0.000	0.000	0.000	0.000
139	A	141	TYR	0	0.034	0.008	22.884	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	142	LEU	0	0.025	0.012	25.705	0.006	0.006	0.000	0.000	0.000	0.000
141	A	143	GLY	0	-0.017	-0.001	28.608	0.000	0.000	0.000	0.000	0.000	0.000
142	A	144	ARG	1	0.834	0.909	29.257	0.058	0.058	0.000	0.000	0.000	0.000
143	A	145	ASP	-1	-0.856	-0.913	34.200	-0.050	-0.050	0.000	0.000	0.000	0.000
144	A	146	GLU	-1	-0.951	-0.969	37.675	-0.043	-0.043	0.000	0.000	0.000	0.000
145	A	147	LYS	1	0.861	0.932	34.542	0.077	0.077	0.000	0.000	0.000	0.000
146	A	148	ARG	1	0.896	0.909	31.660	0.077	0.077	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.839	-0.905	30.628	-0.089	-0.089	0.000	0.000	0.000	0.000
148	A	150	LEU	0	0.015	0.020	28.108	0.005	0.005	0.000	0.000	0.000	0.000
149	A	151	ILE	0	0.052	0.036	31.917	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	152	PRO	0	0.015	-0.006	31.996	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.917	-0.958	32.165	-0.062	-0.062	0.000	0.000	0.000	0.000
152	A	154	GLN	0	-0.017	-0.024	29.986	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	155	VAL	0	-0.006	0.000	25.996	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.005	0.007	26.595	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	157	ARG	1	0.888	0.923	27.416	0.058	0.058	0.000	0.000	0.000	0.000
156	A	158	PHE	0	-0.056	-0.027	20.574	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	159	LYS	1	0.903	0.931	19.355	0.213	0.213	0.000	0.000	0.000	0.000
158	A	160	ALA	0	-0.018	0.007	22.925	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	161	MET	0	-0.067	-0.005	22.207	0.006	0.006	0.000	0.000	0.000	0.000
160	A	162	GLN	0	-0.032	0.031	15.407	0.030	0.030	0.000	0.000	0.000	0.000
161	A	163	GLN	0	-0.028	-0.020	18.816	0.019	0.019	0.000	0.000	0.000	0.000
162	A	164	GLN	0	0.034	-0.016	20.239	0.011	0.011	0.000	0.000	0.000	0.000
163	A	165	HIS	0	-0.033	-0.012	23.113	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:SER)