FMO DATABASE

FMODB ID: Q89GY

Calculation Name: 1USV-D-Xray315

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1USV

Chain ID: D

ChEMBL ID:

UniProt ID: Q12449

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	144
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1233571.853766
FMO2-HF: Nuclear repulsion	1178682.593426
FMO2-HF: Total energy	-54889.26034
FMO2-MP2: Total energy	-55052.33687

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(D:10:ACE )

Summations of interaction energy for fragment #1(D:10:ACE )

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.
0.858	1.933	-0.005	-0.447	-0.624	-0.001

Interaction energy analysis for fragmet #1(D:10:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : -0.003

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	D	12	VAL	0	-0.040	-0.017	3.834	0.887	1.821	-0.005	-0.429	-0.501	-0.001
4	D	13	ASP	-1	-0.801	-0.902	6.560	-0.703	-0.703	0.000	0.000	0.000	0.000
5	D	14	LYS	1	0.937	0.973	6.734	0.223	0.223	0.000	0.000	0.000	0.000
6	D	15	ASN	0	0.078	0.046	10.817	-0.033	-0.033	0.000	0.000	0.000	0.000
7	D	16	CYS	0	-0.040	-0.031	12.945	0.024	0.024	0.000	0.000	0.000	0.000
8	D	17	ILE	0	0.052	0.036	15.150	0.018	0.018	0.000	0.000	0.000	0.000
9	D	18	GLY	0	0.011	-0.009	18.040	0.008	0.008	0.000	0.000	0.000	0.000
10	D	19	TRP	0	0.059	0.030	15.611	-0.003	-0.003	0.000	0.000	0.000	0.000
11	D	20	ALA	0	0.061	0.019	17.730	0.004	0.004	0.000	0.000	0.000	0.000
12	D	21	LYS	1	0.894	0.966	19.922	0.027	0.027	0.000	0.000	0.000	0.000
13	D	22	GLU	-1	-0.970	-0.988	18.820	0.032	0.032	0.000	0.000	0.000	0.000
14	D	23	TYR	0	-0.049	-0.029	19.889	0.001	0.001	0.000	0.000	0.000	0.000
15	D	24	PHE	0	0.055	-0.002	21.895	0.003	0.003	0.000	0.000	0.000	0.000
16	D	25	LYS	1	0.929	0.958	25.092	-0.006	-0.006	0.000	0.000	0.000	0.000
17	D	26	GLN	0	-0.039	-0.008	23.196	0.000	0.000	0.000	0.000	0.000	0.000
18	D	27	LYS	1	0.910	0.959	23.726	0.033	0.033	0.000	0.000	0.000	0.000
19	D	28	LEU	0	0.016	0.013	27.698	-0.002	-0.002	0.000	0.000	0.000	0.000
20	D	29	VAL	0	-0.043	-0.017	30.260	0.001	0.001	0.000	0.000	0.000	0.000
21	D	30	GLY	0	-0.007	0.007	32.316	0.002	0.002	0.000	0.000	0.000	0.000
22	D	31	VAL	0	-0.021	0.010	32.105	0.000	0.000	0.000	0.000	0.000	0.000
23	D	32	GLU	-1	-0.875	-0.907	34.899	-0.009	-0.009	0.000	0.000	0.000	0.000
24	D	33	ALA	0	0.004	0.018	38.565	-0.002	-0.002	0.000	0.000	0.000	0.000
25	D	34	GLY	0	0.089	0.024	41.551	0.001	0.001	0.000	0.000	0.000	0.000
26	D	35	SER	0	-0.031	-0.014	42.706	0.000	0.000	0.000	0.000	0.000	0.000
27	D	36	VAL	0	0.035	0.010	43.534	0.001	0.001	0.000	0.000	0.000	0.000
28	D	37	LYS	1	0.872	0.939	46.155	0.004	0.004	0.000	0.000	0.000	0.000
29	D	38	ASP	-1	-0.849	-0.944	48.051	-0.009	-0.009	0.000	0.000	0.000	0.000
30	D	39	LYS	1	0.939	0.962	50.630	0.010	0.010	0.000	0.000	0.000	0.000
31	D	40	LYS	1	0.897	0.952	49.044	0.014	0.014	0.000	0.000	0.000	0.000
32	D	41	TYR	0	-0.104	-0.073	41.437	0.000	0.000	0.000	0.000	0.000	0.000
33	D	42	ALA	0	0.057	0.017	42.449	0.000	0.000	0.000	0.000	0.000	0.000
34	D	43	LYS	1	0.955	0.994	38.687	0.004	0.004	0.000	0.000	0.000	0.000
35	D	44	ILE	0	0.005	0.013	33.528	0.000	0.000	0.000	0.000	0.000	0.000
36	D	45	LYS	1	0.929	0.983	35.783	0.004	0.004	0.000	0.000	0.000	0.000
37	D	46	SER	0	-0.023	-0.031	33.389	0.002	0.002	0.000	0.000	0.000	0.000
38	D	47	VAL	0	0.026	0.005	28.420	-0.003	-0.003	0.000	0.000	0.000	0.000
39	D	48	SER	0	-0.036	-0.007	31.216	0.002	0.002	0.000	0.000	0.000	0.000
40	D	49	SER	0	-0.024	-0.017	29.777	0.001	0.001	0.000	0.000	0.000	0.000
41	D	50	ILE	0	0.041	0.011	24.350	-0.002	-0.002	0.000	0.000	0.000	0.000
42	D	51	GLU	-1	-0.980	-0.993	25.701	-0.028	-0.028	0.000	0.000	0.000	0.000
43	D	52	GLY	0	0.107	0.059	24.791	-0.003	-0.003	0.000	0.000	0.000	0.000
44	D	53	ASP	-1	-0.903	-0.927	20.282	-0.095	-0.095	0.000	0.000	0.000	0.000
45	D	54	CYS	0	-0.048	-0.046	18.200	-0.008	-0.008	0.000	0.000	0.000	0.000
46	D	55	GLU	-1	-0.897	-0.945	14.556	-0.159	-0.159	0.000	0.000	0.000	0.000
47	D	56	VAL	0	-0.033	-0.004	10.725	-0.008	-0.008	0.000	0.000	0.000	0.000
48	D	57	ASN	0	0.015	-0.015	11.101	-0.055	-0.055	0.000	0.000	0.000	0.000
49	D	58	GLN	0	-0.002	0.017	5.955	-0.065	-0.065	0.000	0.000	0.000	0.000
50	D	59	ARG	1	0.934	0.973	10.934	0.434	0.434	0.000	0.000	0.000	0.000
51	D	60	LYS	1	0.889	0.937	14.285	0.228	0.228	0.000	0.000	0.000	0.000
52	D	61	GLY	0	0.063	0.032	13.206	-0.001	-0.001	0.000	0.000	0.000	0.000
53	D	62	LYS	1	0.901	0.951	12.495	0.342	0.342	0.000	0.000	0.000	0.000
54	D	63	VAL	0	0.057	0.048	8.411	-0.087	-0.087	0.000	0.000	0.000	0.000
55	D	64	ILE	0	-0.037	-0.010	11.497	0.080	0.080	0.000	0.000	0.000	0.000
56	D	65	SER	0	-0.006	-0.030	13.960	-0.020	-0.020	0.000	0.000	0.000	0.000
57	D	66	LEU	0	-0.050	-0.018	16.444	0.009	0.009	0.000	0.000	0.000	0.000
58	D	67	PHE	0	-0.027	0.006	18.626	0.013	0.013	0.000	0.000	0.000	0.000
59	D	68	ASP	-1	-0.822	-0.897	20.847	-0.086	-0.086	0.000	0.000	0.000	0.000
60	D	69	LEU	0	-0.072	-0.045	21.684	0.007	0.007	0.000	0.000	0.000	0.000
61	D	70	LYS	1	0.968	1.013	25.619	0.040	0.040	0.000	0.000	0.000	0.000
62	D	71	ILE	0	-0.039	-0.036	26.317	0.004	0.004	0.000	0.000	0.000	0.000
63	D	72	THR	0	-0.030	-0.005	29.796	0.001	0.001	0.000	0.000	0.000	0.000
64	D	73	VAL	0	-0.008	0.003	32.170	0.003	0.003	0.000	0.000	0.000	0.000
65	D	74	LEU	0	-0.008	-0.008	34.312	0.000	0.000	0.000	0.000	0.000	0.000
66	D	75	ILE	0	-0.047	-0.050	37.338	0.000	0.000	0.000	0.000	0.000	0.000
67	D	76	GLU	-1	-0.885	-0.952	39.730	-0.003	-0.003	0.000	0.000	0.000	0.000
68	D	77	GLY	0	0.050	0.010	42.859	-0.001	-0.001	0.000	0.000	0.000	0.000
69	D	78	HIS	0	-0.084	-0.002	45.366	0.001	0.001	0.000	0.000	0.000	0.000
70	D	79	VAL	0	-0.011	0.001	49.087	-0.001	-0.001	0.000	0.000	0.000	0.000
71	D	80	ASP	-1	-0.872	-0.935	51.535	-0.009	-0.009	0.000	0.000	0.000	0.000
72	D	81	SER	0	0.003	0.000	55.112	-0.001	-0.001	0.000	0.000	0.000	0.000
73	D	82	LYS	1	0.920	0.941	58.333	0.008	0.008	0.000	0.000	0.000	0.000
74	D	83	ASP	-1	-0.941	-0.943	61.274	-0.006	-0.006	0.000	0.000	0.000	0.000
75	D	84	GLY	0	0.062	0.028	59.897	0.000	0.000	0.000	0.000	0.000	0.000
76	D	85	SER	0	-0.083	-0.030	58.446	0.000	0.000	0.000	0.000	0.000	0.000
77	D	86	ALA	0	0.033	0.000	52.945	-0.001	-0.001	0.000	0.000	0.000	0.000
78	D	87	LEU	0	-0.026	-0.013	53.968	0.001	0.001	0.000	0.000	0.000	0.000
79	D	88	PRO	0	-0.029	-0.044	48.808	-0.001	-0.001	0.000	0.000	0.000	0.000
80	D	89	PHE	0	-0.022	0.001	44.232	0.000	0.000	0.000	0.000	0.000	0.000
81	D	90	GLU	-1	-0.899	-0.960	43.886	-0.005	-0.005	0.000	0.000	0.000	0.000
82	D	91	GLY	0	0.027	-0.006	42.738	-0.001	-0.001	0.000	0.000	0.000	0.000
83	D	92	SER	0	-0.009	0.018	38.080	0.001	0.001	0.000	0.000	0.000	0.000
84	D	93	ILE	0	-0.047	-0.014	36.204	-0.001	-0.001	0.000	0.000	0.000	0.000
85	D	94	ASN	0	0.005	-0.015	34.464	-0.001	-0.001	0.000	0.000	0.000	0.000
86	D	95	VAL	0	-0.017	-0.004	31.067	0.000	0.000	0.000	0.000	0.000	0.000
87	D	96	PRO	0	-0.043	-0.036	31.616	-0.002	-0.002	0.000	0.000	0.000	0.000
88	D	97	GLU	-1	-0.903	-0.937	28.683	-0.081	-0.081	0.000	0.000	0.000	0.000
89	D	98	VAL	0	-0.050	-0.020	24.822	0.000	0.000	0.000	0.000	0.000	0.000
90	D	99	ALA	0	0.054	-0.010	24.241	-0.004	-0.004	0.000	0.000	0.000	0.000
91	D	100	PHE	0	-0.079	-0.019	21.025	-0.005	-0.005	0.000	0.000	0.000	0.000
92	D	101	ASP	-1	-0.895	-0.960	22.635	-0.121	-0.121	0.000	0.000	0.000	0.000
93	D	102	SER	0	-0.031	0.006	25.823	0.012	0.012	0.000	0.000	0.000	0.000
94	D	103	GLU	-1	-0.868	-0.943	27.679	-0.091	-0.091	0.000	0.000	0.000	0.000
95	D	104	ALA	0	-0.058	-0.046	30.293	0.005	0.005	0.000	0.000	0.000	0.000
96	D	105	SER	0	-0.074	-0.052	31.736	0.003	0.003	0.000	0.000	0.000	0.000
97	D	106	SER	0	0.065	0.041	31.189	0.004	0.004	0.000	0.000	0.000	0.000
98	D	107	TYR	0	0.011	0.009	27.584	0.004	0.004	0.000	0.000	0.000	0.000
99	D	108	GLN	0	-0.013	0.001	32.940	0.007	0.007	0.000	0.000	0.000	0.000
100	D	109	PHE	0	-0.011	-0.032	33.412	0.000	0.000	0.000	0.000	0.000	0.000
101	D	110	ASP	-1	-0.914	-0.939	37.499	-0.028	-0.028	0.000	0.000	0.000	0.000
102	D	111	ILE	0	-0.016	-0.011	39.432	0.001	0.001	0.000	0.000	0.000	0.000
103	D	112	SER	0	-0.038	-0.025	41.490	0.001	0.001	0.000	0.000	0.000	0.000
104	D	113	ILE	0	-0.004	0.001	43.642	0.000	0.000	0.000	0.000	0.000	0.000
105	D	114	PHE	0	-0.009	-0.006	41.309	0.000	0.000	0.000	0.000	0.000	0.000
106	D	115	LYS	1	0.918	0.954	47.127	0.007	0.007	0.000	0.000	0.000	0.000
107	D	116	GLU	-1	-0.871	-0.936	49.746	-0.016	-0.016	0.000	0.000	0.000	0.000
108	D	117	THR	0	0.032	0.017	51.445	0.000	0.000	0.000	0.000	0.000	0.000
109	D	118	SER	0	0.019	-0.015	54.211	-0.001	-0.001	0.000	0.000	0.000	0.000
110	D	119	GLU	-1	-0.934	-0.966	56.642	-0.010	-0.010	0.000	0.000	0.000	0.000
111	D	120	LEU	0	-0.020	0.011	50.412	0.000	0.000	0.000	0.000	0.000	0.000
112	D	121	SER	0	0.044	0.023	52.342	-0.001	-0.001	0.000	0.000	0.000	0.000
113	D	122	GLU	-1	-0.900	-0.952	50.880	-0.017	-0.017	0.000	0.000	0.000	0.000
114	D	123	ALA	0	-0.004	-0.006	47.754	-0.001	-0.001	0.000	0.000	0.000	0.000
115	D	124	LYS	1	0.946	0.969	45.430	0.019	0.019	0.000	0.000	0.000	0.000
116	D	125	PRO	0	-0.022	-0.016	45.085	-0.002	-0.002	0.000	0.000	0.000	0.000
117	D	126	LEU	0	0.069	0.077	44.534	-0.001	-0.001	0.000	0.000	0.000	0.000
118	D	127	ILE	0	0.037	0.005	40.413	-0.001	-0.001	0.000	0.000	0.000	0.000
119	D	128	ARG	1	0.917	0.940	40.805	0.023	0.023	0.000	0.000	0.000	0.000
120	D	129	SER	0	-0.053	-0.044	41.624	-0.002	-0.002	0.000	0.000	0.000	0.000
121	D	130	GLU	-1	-0.917	-0.940	41.374	-0.022	-0.022	0.000	0.000	0.000	0.000
122	D	131	LEU	0	-0.028	-0.012	36.373	-0.001	-0.001	0.000	0.000	0.000	0.000
123	D	132	LEU	0	-0.029	-0.009	36.496	-0.002	-0.002	0.000	0.000	0.000	0.000
124	D	133	PRO	0	-0.020	-0.001	35.412	-0.004	-0.004	0.000	0.000	0.000	0.000
125	D	134	LYS	1	0.918	0.929	34.072	0.018	0.018	0.000	0.000	0.000	0.000
126	D	135	LEU	0	0.027	0.009	31.817	-0.003	-0.003	0.000	0.000	0.000	0.000
127	D	136	ARG	1	0.915	0.980	30.599	0.042	0.042	0.000	0.000	0.000	0.000
128	D	137	GLN	0	-0.051	-0.010	29.747	-0.005	-0.005	0.000	0.000	0.000	0.000
129	D	138	ILE	0	-0.003	-0.001	27.062	-0.006	-0.006	0.000	0.000	0.000	0.000
130	D	139	PHE	0	-0.022	-0.015	25.940	-0.004	-0.004	0.000	0.000	0.000	0.000
131	D	140	GLN	0	0.031	0.022	25.149	-0.014	-0.014	0.000	0.000	0.000	0.000
132	D	141	GLN	0	-0.115	-0.041	21.203	-0.010	-0.010	0.000	0.000	0.000	0.000
133	D	142	PHE	0	0.018	0.008	19.265	-0.014	-0.014	0.000	0.000	0.000	0.000
134	D	143	GLY	0	0.076	0.033	19.575	-0.012	-0.012	0.000	0.000	0.000	0.000
135	D	144	LYS	1	0.925	0.953	18.008	0.093	0.093	0.000	0.000	0.000	0.000
136	D	145	ASP	-1	-0.789	-0.886	16.797	-0.105	-0.105	0.000	0.000	0.000	0.000
137	D	146	LEU	0	-0.046	0.005	14.772	0.006	0.006	0.000	0.000	0.000	0.000
138	D	147	LEU	0	-0.043	-0.040	13.222	-0.037	-0.037	0.000	0.000	0.000	0.000
139	D	148	ALA	0	0.001	0.018	12.472	-0.058	-0.058	0.000	0.000	0.000	0.000
140	D	149	THR	0	-0.071	-0.033	11.959	0.047	0.047	0.000	0.000	0.000	0.000
141	D	150	HIS	0	-0.062	-0.049	9.103	0.051	0.051	0.000	0.000	0.000	0.000
142	D	151	GLY	0	-0.010	-0.015	8.697	-0.155	-0.155	0.000	0.000	0.000	0.000
143	D	152	ASN	0	-0.058	-0.002	4.148	-0.002	0.139	0.000	-0.018	-0.123	0.000
144	D	153	NME	0	0.043	0.026	5.648	0.293	0.293	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:10:ACE )