FMO DATABASE

FMODB ID: K3573

Calculation Name: 1USV-D-Xray372

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: 2023-06-20

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	142
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1227572.891612
FMO2-HF: Nuclear repulsion	1172854.509749
FMO2-HF: Total energy	-54718.381863
FMO2-MP2: Total energy	-54880.922847

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:11:TRP)

Summations of interaction energy for fragment #1(D:11:TRP)

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.
0.935	-7.325	18.612	-5.146	-5.206	0.006

Interaction energy analysis for fragmet #1(D:11:TRP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : -0.034

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	13	ASP	-1	-0.804	-0.906	3.824	-1.908	0.218	-0.029	-1.104	-0.994	0.001
4	D	14	LYS	1	0.938	0.974	6.633	-2.884	-2.884	0.000	0.000	0.000	0.000
5	D	15	ASN	0	0.077	0.045	9.410	-0.045	-0.045	0.000	0.000	0.000	0.000
6	D	16	CYS	0	-0.034	-0.028	11.742	0.155	0.155	0.000	0.000	0.000	0.000
7	D	17	ILE	0	0.048	0.035	14.232	-0.016	-0.016	0.000	0.000	0.000	0.000
8	D	18	GLY	0	0.009	-0.010	17.584	-0.028	-0.028	0.000	0.000	0.000	0.000
9	D	19	TRP	0	0.060	0.030	15.727	-0.015	-0.015	0.000	0.000	0.000	0.000
10	D	20	ALA	0	0.059	0.019	17.537	-0.039	-0.039	0.000	0.000	0.000	0.000
11	D	21	LYS	1	0.897	0.966	19.136	-0.290	-0.290	0.000	0.000	0.000	0.000
12	D	22	GLU	-1	-0.970	-0.988	19.651	0.480	0.480	0.000	0.000	0.000	0.000
13	D	23	TYR	0	-0.049	-0.029	19.521	-0.039	-0.039	0.000	0.000	0.000	0.000
14	D	24	PHE	0	0.058	0.000	21.139	-0.030	-0.030	0.000	0.000	0.000	0.000
15	D	25	LYS	1	0.926	0.957	24.409	-0.306	-0.306	0.000	0.000	0.000	0.000
16	D	26	GLN	0	-0.040	-0.009	23.710	0.001	0.001	0.000	0.000	0.000	0.000
17	D	27	LYS	1	0.912	0.960	23.179	-0.361	-0.361	0.000	0.000	0.000	0.000
18	D	28	LEU	0	0.017	0.014	27.249	-0.015	-0.015	0.000	0.000	0.000	0.000
19	D	29	VAL	0	-0.045	-0.018	29.636	-0.017	-0.017	0.000	0.000	0.000	0.000
20	D	30	GLY	0	-0.007	0.007	32.052	0.006	0.006	0.000	0.000	0.000	0.000
21	D	31	VAL	0	-0.019	0.010	31.232	-0.008	-0.008	0.000	0.000	0.000	0.000
22	D	32	GLU	-1	-0.877	-0.908	34.266	0.135	0.135	0.000	0.000	0.000	0.000
23	D	33	ALA	0	0.006	0.019	37.799	0.003	0.003	0.000	0.000	0.000	0.000
24	D	34	GLY	0	0.082	0.022	40.526	-0.006	-0.006	0.000	0.000	0.000	0.000
25	D	35	SER	0	-0.027	-0.013	42.143	0.007	0.007	0.000	0.000	0.000	0.000
26	D	36	VAL	0	0.035	0.010	43.325	0.002	0.002	0.000	0.000	0.000	0.000
27	D	37	LYS	1	0.873	0.938	45.843	-0.106	-0.106	0.000	0.000	0.000	0.000
28	D	38	ASP	-1	-0.850	-0.944	47.521	0.093	0.093	0.000	0.000	0.000	0.000
29	D	39	LYS	1	0.942	0.964	50.017	-0.073	-0.073	0.000	0.000	0.000	0.000
30	D	40	LYS	1	0.896	0.950	47.884	-0.076	-0.076	0.000	0.000	0.000	0.000
31	D	41	TYR	0	-0.106	-0.073	41.092	0.002	0.002	0.000	0.000	0.000	0.000
32	D	42	ALA	0	0.058	0.018	41.447	-0.003	-0.003	0.000	0.000	0.000	0.000
33	D	43	LYS	1	0.960	0.995	38.237	-0.133	-0.133	0.000	0.000	0.000	0.000
34	D	44	ILE	0	0.004	0.013	32.717	-0.007	-0.007	0.000	0.000	0.000	0.000
35	D	45	LYS	1	0.924	0.981	35.396	-0.108	-0.108	0.000	0.000	0.000	0.000
36	D	46	SER	0	-0.022	-0.030	33.144	0.005	0.005	0.000	0.000	0.000	0.000
37	D	47	VAL	0	0.026	0.006	27.646	-0.004	-0.004	0.000	0.000	0.000	0.000
38	D	48	SER	0	-0.033	-0.006	30.721	0.006	0.006	0.000	0.000	0.000	0.000
39	D	49	SER	0	-0.027	-0.019	28.897	-0.003	-0.003	0.000	0.000	0.000	0.000
40	D	50	ILE	0	0.043	0.013	23.090	0.004	0.004	0.000	0.000	0.000	0.000
41	D	51	GLU	-1	-0.978	-0.993	24.175	0.148	0.148	0.000	0.000	0.000	0.000
42	D	52	GLY	0	0.104	0.058	22.652	-0.003	-0.003	0.000	0.000	0.000	0.000
43	D	53	ASP	-1	-0.902	-0.926	17.707	0.162	0.162	0.000	0.000	0.000	0.000
44	D	54	CYS	0	-0.053	-0.048	16.328	0.037	0.037	0.000	0.000	0.000	0.000
45	D	55	GLU	-1	-0.895	-0.945	12.043	0.281	0.281	0.000	0.000	0.000	0.000
46	D	56	VAL	0	-0.029	-0.003	7.817	-0.052	-0.052	0.000	0.000	0.000	0.000
47	D	57	ASN	0	0.010	-0.015	7.665	0.070	0.070	0.000	0.000	0.000	0.000
48	D	58	GLN	0	-0.011	0.013	1.695	5.022	-5.863	18.640	-3.974	-3.781	0.005
49	D	59	ARG	1	0.937	0.975	6.748	0.071	0.071	0.000	0.000	0.000	0.000
50	D	60	LYS	1	0.891	0.937	9.407	0.142	0.142	0.000	0.000	0.000	0.000
51	D	61	GLY	0	0.065	0.032	8.210	-0.089	-0.089	0.000	0.000	0.000	0.000
52	D	62	LYS	1	0.899	0.950	8.268	-0.043	-0.043	0.000	0.000	0.000	0.000
53	D	63	VAL	0	0.045	0.043	4.986	-0.100	-0.100	0.000	0.000	0.000	0.000
54	D	64	ILE	0	-0.034	-0.008	7.727	0.040	0.040	0.000	0.000	0.000	0.000
55	D	65	SER	0	-0.005	-0.029	10.314	0.055	0.055	0.000	0.000	0.000	0.000
56	D	66	LEU	0	-0.049	-0.017	13.014	-0.027	-0.027	0.000	0.000	0.000	0.000
57	D	67	PHE	0	-0.029	0.005	15.839	-0.012	-0.012	0.000	0.000	0.000	0.000
58	D	68	ASP	-1	-0.822	-0.897	17.959	0.137	0.137	0.000	0.000	0.000	0.000
59	D	69	LEU	0	-0.074	-0.045	19.865	0.009	0.009	0.000	0.000	0.000	0.000
60	D	70	LYS	1	0.970	1.013	23.336	-0.136	-0.136	0.000	0.000	0.000	0.000
61	D	71	ILE	0	-0.037	-0.036	24.567	0.013	0.013	0.000	0.000	0.000	0.000
62	D	72	THR	0	-0.029	-0.004	28.115	-0.015	-0.015	0.000	0.000	0.000	0.000
63	D	73	VAL	0	-0.010	0.002	31.121	0.009	0.009	0.000	0.000	0.000	0.000
64	D	74	LEU	0	-0.010	-0.009	33.227	-0.012	-0.012	0.000	0.000	0.000	0.000
65	D	75	ILE	0	-0.045	-0.049	36.609	0.008	0.008	0.000	0.000	0.000	0.000
66	D	76	GLU	-1	-0.887	-0.952	38.873	0.110	0.110	0.000	0.000	0.000	0.000
67	D	77	GLY	0	0.049	0.011	42.189	0.004	0.004	0.000	0.000	0.000	0.000
68	D	78	HIS	0	-0.080	-0.002	44.666	-0.003	-0.003	0.000	0.000	0.000	0.000
69	D	79	VAL	0	-0.015	-0.001	48.356	0.003	0.003	0.000	0.000	0.000	0.000
70	D	80	ASP	-1	-0.872	-0.936	50.558	0.069	0.069	0.000	0.000	0.000	0.000
71	D	81	SER	0	-0.001	-0.002	54.154	-0.001	-0.001	0.000	0.000	0.000	0.000
72	D	82	LYS	1	0.921	0.942	57.288	-0.050	-0.050	0.000	0.000	0.000	0.000
73	D	83	ASP	-1	-0.941	-0.944	60.480	0.053	0.053	0.000	0.000	0.000	0.000
74	D	84	GLY	0	0.060	0.027	59.095	-0.001	-0.001	0.000	0.000	0.000	0.000
75	D	85	SER	0	-0.080	-0.029	57.915	0.002	0.002	0.000	0.000	0.000	0.000
76	D	86	ALA	0	0.033	-0.001	52.358	0.001	0.001	0.000	0.000	0.000	0.000
77	D	87	LEU	0	-0.021	-0.009	53.144	-0.001	-0.001	0.000	0.000	0.000	0.000
78	D	88	PRO	0	-0.031	-0.045	48.310	0.001	0.001	0.000	0.000	0.000	0.000
79	D	89	PHE	0	-0.020	0.002	43.131	-0.003	-0.003	0.000	0.000	0.000	0.000
80	D	90	GLU	-1	-0.897	-0.958	43.440	0.103	0.103	0.000	0.000	0.000	0.000
81	D	91	GLY	0	0.023	-0.008	41.821	-0.006	-0.006	0.000	0.000	0.000	0.000
82	D	92	SER	0	-0.055	0.003	36.786	0.006	0.006	0.000	0.000	0.000	0.000
83	D	93	ILE	0	-0.010	-0.002	34.428	-0.006	-0.006	0.000	0.000	0.000	0.000
84	D	94	ASN	0	0.007	-0.013	32.552	0.018	0.018	0.000	0.000	0.000	0.000
85	D	95	VAL	0	-0.019	-0.005	28.860	-0.006	-0.006	0.000	0.000	0.000	0.000
86	D	96	PRO	0	-0.041	-0.037	29.468	0.010	0.010	0.000	0.000	0.000	0.000
87	D	97	GLU	-1	-0.902	-0.937	25.721	0.125	0.125	0.000	0.000	0.000	0.000
88	D	98	VAL	0	-0.049	-0.019	22.481	0.002	0.002	0.000	0.000	0.000	0.000
89	D	99	ALA	0	0.055	-0.009	21.340	0.018	0.018	0.000	0.000	0.000	0.000
90	D	100	PHE	0	-0.082	-0.021	17.617	0.005	0.005	0.000	0.000	0.000	0.000
91	D	101	ASP	-1	-0.896	-0.962	19.385	0.156	0.156	0.000	0.000	0.000	0.000
92	D	102	SER	0	-0.025	0.011	22.336	-0.013	-0.013	0.000	0.000	0.000	0.000
93	D	103	GLU	-1	-0.861	-0.940	24.616	0.143	0.143	0.000	0.000	0.000	0.000
94	D	104	ALA	0	-0.060	-0.047	27.250	-0.001	-0.001	0.000	0.000	0.000	0.000
95	D	105	SER	0	-0.075	-0.054	29.126	0.001	0.001	0.000	0.000	0.000	0.000
96	D	106	SER	0	0.055	0.039	28.138	-0.006	-0.006	0.000	0.000	0.000	0.000
97	D	107	TYR	0	0.009	0.007	25.043	-0.005	-0.005	0.000	0.000	0.000	0.000
98	D	108	GLN	0	-0.013	0.000	30.245	-0.013	-0.013	0.000	0.000	0.000	0.000
99	D	109	PHE	0	-0.013	-0.032	31.304	0.007	0.007	0.000	0.000	0.000	0.000
100	D	110	ASP	-1	-0.912	-0.938	35.237	0.085	0.085	0.000	0.000	0.000	0.000
101	D	111	ILE	0	-0.020	-0.014	37.445	0.004	0.004	0.000	0.000	0.000	0.000
102	D	112	SER	0	-0.023	-0.014	39.629	-0.008	-0.008	0.000	0.000	0.000	0.000
103	D	113	ILE	0	-0.008	-0.003	42.055	0.005	0.005	0.000	0.000	0.000	0.000
104	D	114	PHE	0	-0.012	-0.008	40.224	-0.005	-0.005	0.000	0.000	0.000	0.000
105	D	115	LYS	1	0.920	0.955	45.917	-0.066	-0.066	0.000	0.000	0.000	0.000
106	D	116	GLU	-1	-0.870	-0.937	48.152	0.072	0.072	0.000	0.000	0.000	0.000
107	D	117	THR	0	0.031	0.017	50.006	-0.002	-0.002	0.000	0.000	0.000	0.000
108	D	118	SER	0	0.021	-0.014	52.674	0.002	0.002	0.000	0.000	0.000	0.000
109	D	119	GLU	-1	-0.934	-0.966	55.093	0.054	0.054	0.000	0.000	0.000	0.000
110	D	120	LEU	0	-0.023	0.010	49.189	0.002	0.002	0.000	0.000	0.000	0.000
111	D	121	SER	0	0.042	0.022	50.732	0.002	0.002	0.000	0.000	0.000	0.000
112	D	122	GLU	-1	-0.899	-0.951	49.167	0.074	0.074	0.000	0.000	0.000	0.000
113	D	123	ALA	0	-0.001	-0.006	46.384	0.004	0.004	0.000	0.000	0.000	0.000
114	D	124	LYS	1	0.949	0.970	43.760	-0.074	-0.074	0.000	0.000	0.000	0.000
115	D	125	PRO	0	-0.027	-0.018	43.326	0.005	0.005	0.000	0.000	0.000	0.000
116	D	126	LEU	0	0.068	0.076	43.227	0.003	0.003	0.000	0.000	0.000	0.000
117	D	127	ILE	0	0.037	0.005	38.765	0.006	0.006	0.000	0.000	0.000	0.000
118	D	128	ARG	1	0.918	0.940	39.100	-0.079	-0.079	0.000	0.000	0.000	0.000
119	D	129	SER	0	-0.052	-0.044	39.603	0.002	0.002	0.000	0.000	0.000	0.000
120	D	130	GLU	-1	-0.916	-0.939	39.944	0.120	0.120	0.000	0.000	0.000	0.000
121	D	131	LEU	0	-0.028	-0.012	35.241	0.007	0.007	0.000	0.000	0.000	0.000
122	D	132	LEU	0	-0.029	-0.009	34.774	0.009	0.009	0.000	0.000	0.000	0.000
123	D	133	PRO	0	-0.021	-0.002	33.539	0.010	0.010	0.000	0.000	0.000	0.000
124	D	134	LYS	1	0.918	0.929	32.698	-0.142	-0.142	0.000	0.000	0.000	0.000
125	D	135	LEU	0	0.027	0.009	30.262	0.015	0.015	0.000	0.000	0.000	0.000
126	D	136	ARG	1	0.918	0.981	28.760	-0.121	-0.121	0.000	0.000	0.000	0.000
127	D	137	GLN	0	-0.052	-0.010	27.703	0.018	0.018	0.000	0.000	0.000	0.000
128	D	138	ILE	0	-0.003	-0.002	25.675	0.019	0.019	0.000	0.000	0.000	0.000
129	D	139	PHE	0	-0.021	-0.014	24.220	0.026	0.026	0.000	0.000	0.000	0.000
130	D	140	GLN	0	0.027	0.021	22.964	0.028	0.028	0.000	0.000	0.000	0.000
131	D	141	GLN	0	-0.113	-0.040	20.349	-0.017	-0.017	0.000	0.000	0.000	0.000
132	D	142	PHE	0	0.018	0.008	17.597	0.048	0.048	0.000	0.000	0.000	0.000
133	D	143	GLY	0	0.073	0.032	17.422	0.050	0.050	0.000	0.000	0.000	0.000
134	D	144	LYS	1	0.925	0.953	15.867	-0.251	-0.251	0.000	0.000	0.000	0.000
135	D	145	ASP	-1	-0.785	-0.885	15.442	0.525	0.525	0.000	0.000	0.000	0.000
136	D	146	LEU	0	-0.045	0.006	12.766	0.097	0.097	0.000	0.000	0.000	0.000
137	D	147	LEU	0	-0.041	-0.040	11.131	0.175	0.175	0.000	0.000	0.000	0.000
138	D	148	ALA	0	-0.003	0.015	11.064	0.080	0.080	0.000	0.000	0.000	0.000
139	D	149	THR	0	-0.069	-0.032	11.990	0.018	0.018	0.000	0.000	0.000	0.000
140	D	150	HIS	0	-0.056	-0.045	8.674	0.460	0.460	0.000	0.000	0.000	0.000
141	D	151	GLY	0	-0.004	-0.010	6.516	0.379	0.379	0.000	0.000	0.000	0.000
142	D	152	ASN	0	-0.009	0.021	4.062	-1.520	-1.021	0.001	-0.068	-0.431	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:11:TRP)