FMO DATABASE

FMODB ID: Z6M5N

Calculation Name: 5ISV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5ISV

Chain ID: A

ChEMBL ID:

UniProt ID: P0A946

Base Structure: X-ray

Registration Date: 2023-09-20

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	156
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1462948.774157
FMO2-HF: Nuclear repulsion	1401623.436418
FMO2-HF: Total energy	-61325.33774
FMO2-MP2: Total energy	-61505.082789

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.
-7.094	-5.849	11.726	-6.077	-6.895	-0.037

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 : -0.037 / q_NPA : -0.029

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	3	THR	0	-0.023	-0.013	3.400	-1.842	1.736	0.724	-1.617	-2.686	-0.005
4	A	4	ILE	0	0.005	0.014	5.465	-0.349	-0.312	-0.001	-0.018	-0.018	0.000
5	A	5	SER	0	-0.025	-0.007	9.098	-0.156	-0.156	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.036	0.018	11.171	0.069	0.069	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.045	-0.006	14.489	-0.034	-0.034	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.865	-0.943	16.331	-0.092	-0.092	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.009	-0.034	18.841	0.004	0.004	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.042	-0.036	18.535	0.011	0.011	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.842	-0.910	15.544	-0.204	-0.204	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.012	-0.012	17.787	0.023	0.023	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.011	-0.001	20.139	0.017	0.017	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.009	0.007	15.351	0.008	0.008	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.045	0.016	17.447	0.028	0.028	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.002	-0.009	18.430	0.030	0.030	0.000	0.000	0.000	0.000
17	A	17	HIS	0	0.011	-0.003	16.639	0.017	0.017	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.005	-0.006	13.871	0.019	0.019	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.767	-0.868	17.934	0.157	0.157	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.076	-0.039	21.250	0.014	0.014	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.778	0.878	15.534	-0.098	-0.098	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.017	-0.006	18.503	0.017	0.017	0.000	0.000	0.000	0.000
23	A	23	HIS	1	0.783	0.890	20.440	-0.172	-0.172	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.060	0.027	23.950	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.067	-0.033	27.396	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.026	0.012	25.527	0.005	0.005	0.000	0.000	0.000	0.000
27	A	27	TRP	0	0.040	0.005	24.818	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.004	-0.001	27.087	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.852	-0.942	26.299	-0.024	-0.024	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.938	0.960	27.989	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.013	0.003	28.420	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.046	0.015	21.529	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.043	-0.010	26.050	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.039	-0.029	27.791	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.056	0.012	26.367	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.058	0.042	24.402	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.004	-0.001	24.922	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.929	-0.970	25.542	0.006	0.006	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.964	0.996	26.770	-0.032	-0.032	0.000	0.000	0.000	0.000
40	A	40	TYR	0	-0.082	-0.062	23.611	0.010	0.010	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.007	0.020	19.502	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	42	ASN	0	0.013	0.012	19.557	0.044	0.044	0.000	0.000	0.000	0.000
43	A	43	PHE	0	0.042	0.020	14.292	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.029	-0.024	11.893	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.022	0.013	7.296	0.076	0.076	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.036	-0.016	6.889	-0.154	-0.154	0.000	0.000	0.000	0.000
47	A	47	GLN	0	0.060	0.009	3.311	-0.940	-0.238	0.017	-0.214	-0.505	0.000
48	A	48	ASN	0	-0.027	-0.021	1.896	-6.414	-9.758	10.986	-4.146	-3.496	-0.032
49	A	49	GLY	0	0.015	0.013	4.230	0.572	0.844	0.000	-0.082	-0.190	0.000
50	A	50	LYS	1	0.916	0.970	6.941	0.885	0.885	0.000	0.000	0.000	0.000
51	A	51	MET	0	-0.024	-0.001	8.607	0.064	0.064	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.011	0.007	8.652	0.010	0.010	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.013	-0.011	10.700	0.071	0.071	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.004	-0.002	13.462	-0.040	-0.040	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.020	0.004	16.083	0.029	0.029	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.053	-0.020	18.761	-0.024	-0.024	0.000	0.000	0.000	0.000
57	A	57	THR	0	0.069	0.023	21.404	0.018	0.018	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.077	-0.018	23.771	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.022	-0.006	24.600	0.014	0.014	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.042	-0.025	27.634	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.025	-0.017	31.366	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.850	-0.917	30.025	0.086	0.086	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.935	-0.957	30.310	0.102	0.102	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.019	0.008	25.562	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.014	-0.014	27.511	0.007	0.007	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.007	-0.004	21.379	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.037	-0.037	25.251	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.056	-0.047	23.264	0.012	0.012	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.012	0.025	17.250	0.007	0.007	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.033	-0.011	18.217	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.009	-0.013	12.839	0.034	0.034	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.748	-0.841	12.903	0.130	0.130	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.017	-0.009	14.147	0.086	0.086	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.940	-0.958	12.182	0.198	0.198	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.056	-0.038	7.246	0.028	0.028	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.007	-0.002	11.455	0.100	0.100	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.910	0.937	13.792	-0.449	-0.449	0.000	0.000	0.000	0.000
78	A	78	GLN	0	0.020	0.015	9.125	0.350	0.350	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.004	0.009	10.064	0.267	0.267	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.000	0.007	7.569	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.057	0.025	11.250	-0.084	-0.084	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.940	0.965	14.294	-0.642	-0.642	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.044	0.033	10.182	-0.037	-0.037	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.024	-0.010	12.194	-0.066	-0.066	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.026	-0.020	13.736	-0.079	-0.079	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.898	-0.955	14.553	0.712	0.712	0.000	0.000	0.000	0.000
87	A	87	HIS	0	-0.016	0.004	11.996	-0.054	-0.054	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.055	-0.027	14.934	-0.066	-0.066	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.033	0.004	18.061	-0.042	-0.042	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.866	-0.930	16.799	0.272	0.272	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.919	-0.948	17.139	0.085	0.085	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.055	-0.053	18.910	-0.035	-0.035	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.918	-0.957	22.041	0.154	0.154	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.930	0.974	15.611	-0.209	-0.209	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.773	0.882	19.850	-0.099	-0.099	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.012	0.009	24.583	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.061	-0.026	25.610	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.062	0.035	27.749	0.013	0.013	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.035	-0.018	29.310	0.009	0.009	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.004	0.011	23.034	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	101	TRP	0	0.005	0.008	27.316	0.010	0.010	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.004	0.000	24.414	0.003	0.003	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.833	-0.926	28.003	0.107	0.107	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.040	-0.012	26.833	0.011	0.011	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.815	0.897	28.833	-0.139	-0.139	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.044	0.016	30.196	0.014	0.014	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.046	-0.029	31.231	0.010	0.010	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.043	-0.017	23.974	0.023	0.023	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.066	0.015	27.430	0.012	0.012	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.015	-0.005	23.195	0.009	0.009	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.015	-0.006	22.810	0.026	0.026	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.040	0.019	23.847	0.012	0.012	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.031	0.028	25.308	0.004	0.004	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.076	-0.030	18.028	0.021	0.021	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.048	0.011	21.200	0.025	0.025	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.870	-0.934	24.057	0.234	0.234	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.122	-0.068	22.153	0.016	0.016	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.069	-0.042	18.770	0.020	0.020	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.027	0.028	22.892	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	120	PHE	0	-0.074	-0.038	22.959	-0.019	-0.019	0.000	0.000	0.000	0.000
121	A	121	ASN	0	0.004	0.002	27.788	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.934	-0.973	31.520	0.143	0.143	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.035	-0.008	33.487	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.009	-0.028	35.602	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.047	0.044	35.934	0.007	0.007	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.811	0.921	35.839	-0.103	-0.103	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.986	0.979	38.501	-0.074	-0.074	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.039	-0.035	39.609	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	TYR	0	0.025	0.029	34.282	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	130	TYR	0	0.034	0.014	31.203	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	PRO	0	-0.056	-0.007	34.577	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	THR	0	0.054	0.008	34.274	0.006	0.006	0.000	0.000	0.000	0.000
133	A	133	THR	0	0.017	-0.004	33.312	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.932	-0.948	36.099	0.086	0.086	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.011	-0.024	38.634	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.769	0.884	38.363	-0.078	-0.078	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.756	-0.855	32.412	0.144	0.144	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.818	-0.905	36.803	0.102	0.102	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.049	-0.019	33.517	0.008	0.008	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.031	0.022	31.557	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.011	-0.015	31.524	0.007	0.007	0.000	0.000	0.000	0.000
142	A	142	MET	0	-0.015	-0.009	28.533	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.023	0.007	29.916	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.015	0.011	24.125	0.005	0.005	0.000	0.000	0.000	0.000
145	A	145	PRO	0	-0.036	-0.026	28.271	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.031	0.000	24.052	0.017	0.017	0.000	0.000	0.000	0.000
147	A	147	SER	0	0.034	0.016	27.251	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	MET	0	-0.054	-0.026	28.898	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.029	0.014	32.057	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.004	-0.022	34.912	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.893	-0.916	35.759	0.050	0.050	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.075	-0.022	37.266	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.022	-0.013	40.892	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.011	-0.021	42.042	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	PHE	0	-0.028	-0.022	45.892	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	GLN	0	-0.020	-0.001	48.381	-0.003	-0.003	0.000	0.000	0.000	0.000

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