FMO DATABASE

FMODB ID: 43ZRN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1228886.771248
FMO2-HF: Nuclear repulsion	1174166.928825
FMO2-HF: Total energy	-54719.842423
FMO2-MP2: Total energy	-54882.317578

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.
-3.529	-3.162	7.694	-2.975	-5.086	-0.004

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 : -0.020 / q_NPA : -0.023

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	-0.820	-0.903	3.824	-2.094	-0.050	-0.027	-1.052	-0.966	0.001
4	D	14	LYS	1	0.866	0.936	6.753	-2.321	-2.321	0.000	0.000	0.000	0.000
5	D	15	ASN	0	0.031	0.010	9.429	-0.005	-0.005	0.000	0.000	0.000	0.000
6	D	16	CYS	0	-0.030	-0.027	11.535	0.159	0.159	0.000	0.000	0.000	0.000
7	D	17	ILE	0	0.048	0.029	14.253	-0.012	-0.012	0.000	0.000	0.000	0.000
8	D	18	GLY	0	0.003	-0.009	17.610	-0.026	-0.026	0.000	0.000	0.000	0.000
9	D	19	TRP	0	0.032	0.015	15.766	0.001	0.001	0.000	0.000	0.000	0.000
10	D	20	ALA	0	0.061	0.021	17.551	-0.037	-0.037	0.000	0.000	0.000	0.000
11	D	21	LYS	1	0.863	0.938	19.155	-0.267	-0.267	0.000	0.000	0.000	0.000
12	D	22	GLU	-1	-0.961	-0.984	19.402	0.466	0.466	0.000	0.000	0.000	0.000
13	D	23	TYR	0	-0.077	-0.064	19.446	-0.036	-0.036	0.000	0.000	0.000	0.000
14	D	24	PHE	0	0.056	0.001	21.368	-0.025	-0.025	0.000	0.000	0.000	0.000
15	D	25	LYS	1	0.917	0.957	24.426	-0.289	-0.289	0.000	0.000	0.000	0.000
16	D	26	GLN	0	-0.039	-0.014	24.051	-0.007	-0.007	0.000	0.000	0.000	0.000
17	D	27	LYS	1	0.880	0.953	22.057	-0.367	-0.367	0.000	0.000	0.000	0.000
18	D	28	LEU	0	-0.009	0.001	27.170	-0.015	-0.015	0.000	0.000	0.000	0.000
19	D	29	VAL	0	-0.038	-0.013	29.652	-0.015	-0.015	0.000	0.000	0.000	0.000
20	D	30	GLY	0	0.006	0.015	32.070	0.006	0.006	0.000	0.000	0.000	0.000
21	D	31	VAL	0	-0.023	0.002	31.176	-0.008	-0.008	0.000	0.000	0.000	0.000
22	D	32	GLU	-1	-0.817	-0.899	34.280	0.122	0.122	0.000	0.000	0.000	0.000
23	D	33	ALA	0	-0.029	-0.003	37.812	0.002	0.002	0.000	0.000	0.000	0.000
24	D	34	GLY	0	0.061	0.024	40.536	-0.005	-0.005	0.000	0.000	0.000	0.000
25	D	35	SER	0	-0.025	-0.021	42.155	0.004	0.004	0.000	0.000	0.000	0.000
26	D	36	VAL	0	0.010	0.006	43.294	0.003	0.003	0.000	0.000	0.000	0.000
27	D	37	LYS	1	0.847	0.925	45.858	-0.100	-0.100	0.000	0.000	0.000	0.000
28	D	38	ASP	-1	-0.805	-0.912	47.037	0.088	0.088	0.000	0.000	0.000	0.000
29	D	39	LYS	1	0.843	0.901	50.030	-0.063	-0.063	0.000	0.000	0.000	0.000
30	D	40	LYS	1	0.847	0.916	47.875	-0.068	-0.068	0.000	0.000	0.000	0.000
31	D	41	TYR	0	-0.066	-0.049	41.112	0.002	0.002	0.000	0.000	0.000	0.000
32	D	42	ALA	0	0.060	0.015	41.420	-0.003	-0.003	0.000	0.000	0.000	0.000
33	D	43	LYS	1	0.841	0.938	37.838	-0.128	-0.128	0.000	0.000	0.000	0.000
34	D	44	ILE	0	0.002	0.012	32.632	-0.006	-0.006	0.000	0.000	0.000	0.000
35	D	45	LYS	1	0.814	0.902	35.414	-0.097	-0.097	0.000	0.000	0.000	0.000
36	D	46	SER	0	-0.016	-0.028	33.171	0.006	0.006	0.000	0.000	0.000	0.000
37	D	47	VAL	0	0.023	0.001	27.636	-0.004	-0.004	0.000	0.000	0.000	0.000
38	D	48	SER	0	-0.009	0.005	30.741	0.003	0.003	0.000	0.000	0.000	0.000
39	D	49	SER	0	-0.014	-0.008	28.944	-0.004	-0.004	0.000	0.000	0.000	0.000
40	D	50	ILE	0	0.013	0.005	23.004	0.002	0.002	0.000	0.000	0.000	0.000
41	D	51	GLU	-1	-0.876	-0.925	24.234	0.132	0.132	0.000	0.000	0.000	0.000
42	D	52	GLY	0	0.103	0.058	22.662	-0.003	-0.003	0.000	0.000	0.000	0.000
43	D	53	ASP	-1	-0.908	-0.930	17.731	0.137	0.137	0.000	0.000	0.000	0.000
44	D	54	CYS	0	-0.020	-0.046	15.120	0.015	0.015	0.000	0.000	0.000	0.000
45	D	55	GLU	-1	-0.859	-0.908	12.043	0.248	0.248	0.000	0.000	0.000	0.000
46	D	56	VAL	0	-0.029	0.008	7.442	-0.061	-0.061	0.000	0.000	0.000	0.000
47	D	57	ASN	0	0.006	-0.013	7.695	-0.045	-0.045	0.000	0.000	0.000	0.000
48	D	58	GLN	0	0.013	0.006	1.740	0.242	-2.015	7.719	-1.837	-3.624	-0.005
49	D	59	ARG	1	0.899	0.947	6.747	0.206	0.206	0.000	0.000	0.000	0.000
50	D	60	LYS	1	0.906	0.940	9.556	0.182	0.182	0.000	0.000	0.000	0.000
51	D	61	GLY	0	0.066	0.039	8.319	-0.065	-0.065	0.000	0.000	0.000	0.000
52	D	62	LYS	1	0.893	0.947	8.333	0.016	0.016	0.000	0.000	0.000	0.000
53	D	63	VAL	0	0.047	0.038	5.507	-0.169	-0.169	0.000	0.000	0.000	0.000
54	D	64	ILE	0	-0.031	-0.007	7.711	0.084	0.084	0.000	0.000	0.000	0.000
55	D	65	SER	0	-0.002	-0.036	10.310	0.044	0.044	0.000	0.000	0.000	0.000
56	D	66	LEU	0	-0.046	-0.014	13.011	-0.022	-0.022	0.000	0.000	0.000	0.000
57	D	67	PHE	0	-0.020	0.001	15.942	-0.008	-0.008	0.000	0.000	0.000	0.000
58	D	68	ASP	-1	-0.816	-0.902	17.962	0.113	0.113	0.000	0.000	0.000	0.000
59	D	69	LEU	0	-0.093	-0.047	19.716	0.011	0.011	0.000	0.000	0.000	0.000
60	D	70	LYS	1	0.905	0.963	23.344	-0.126	-0.126	0.000	0.000	0.000	0.000
61	D	71	ILE	0	-0.047	-0.044	24.222	0.013	0.013	0.000	0.000	0.000	0.000
62	D	72	THR	0	-0.028	-0.006	28.127	-0.012	-0.012	0.000	0.000	0.000	0.000
63	D	73	VAL	0	-0.003	0.004	30.927	0.009	0.009	0.000	0.000	0.000	0.000
64	D	74	LEU	0	0.006	0.006	33.243	-0.011	-0.011	0.000	0.000	0.000	0.000
65	D	75	ILE	0	-0.036	-0.044	36.626	0.007	0.007	0.000	0.000	0.000	0.000
66	D	76	GLU	-1	-0.838	-0.907	38.888	0.102	0.102	0.000	0.000	0.000	0.000
67	D	77	GLY	0	0.053	0.015	42.205	0.003	0.003	0.000	0.000	0.000	0.000
68	D	78	HIS	0	-0.078	-0.007	44.681	-0.003	-0.003	0.000	0.000	0.000	0.000
69	D	79	VAL	0	-0.015	0.003	48.283	0.002	0.002	0.000	0.000	0.000	0.000
70	D	80	ASP	-1	-0.768	-0.876	50.571	0.063	0.063	0.000	0.000	0.000	0.000
71	D	81	SER	0	-0.027	-0.028	54.166	-0.001	-0.001	0.000	0.000	0.000	0.000
72	D	82	LYS	1	0.916	0.939	57.300	-0.046	-0.046	0.000	0.000	0.000	0.000
73	D	83	ASP	-1	-0.925	-0.927	60.526	0.048	0.048	0.000	0.000	0.000	0.000
74	D	84	GLY	0	0.062	0.030	59.109	-0.001	-0.001	0.000	0.000	0.000	0.000
75	D	85	SER	0	-0.076	-0.027	57.931	0.002	0.002	0.000	0.000	0.000	0.000
76	D	86	ALA	0	0.030	-0.002	52.381	0.001	0.001	0.000	0.000	0.000	0.000
77	D	87	LEU	0	-0.016	-0.009	53.128	-0.001	-0.001	0.000	0.000	0.000	0.000
78	D	88	PRO	0	-0.006	-0.029	48.303	0.001	0.001	0.000	0.000	0.000	0.000
79	D	89	PHE	0	-0.049	-0.013	43.250	-0.003	-0.003	0.000	0.000	0.000	0.000
80	D	90	GLU	-1	-0.836	-0.922	42.992	0.096	0.096	0.000	0.000	0.000	0.000
81	D	91	GLY	0	0.019	-0.002	41.834	-0.006	-0.006	0.000	0.000	0.000	0.000
82	D	92	SER	0	0.003	0.025	36.853	0.004	0.004	0.000	0.000	0.000	0.000
83	D	93	ILE	0	-0.054	-0.023	34.691	-0.006	-0.006	0.000	0.000	0.000	0.000
84	D	94	ASN	0	-0.074	-0.056	32.908	0.015	0.015	0.000	0.000	0.000	0.000
85	D	95	VAL	0	0.002	0.002	28.977	-0.005	-0.005	0.000	0.000	0.000	0.000
86	D	96	PRO	0	-0.025	-0.022	29.476	0.009	0.009	0.000	0.000	0.000	0.000
87	D	97	GLU	-1	-0.892	-0.940	25.850	0.106	0.106	0.000	0.000	0.000	0.000
88	D	98	VAL	0	-0.043	-0.023	22.561	0.002	0.002	0.000	0.000	0.000	0.000
89	D	99	ALA	0	0.052	0.005	21.344	0.016	0.016	0.000	0.000	0.000	0.000
90	D	100	PHE	0	-0.074	-0.020	17.538	0.002	0.002	0.000	0.000	0.000	0.000
91	D	101	ASP	-1	-0.900	-0.959	19.382	0.120	0.120	0.000	0.000	0.000	0.000
92	D	102	SER	0	-0.035	0.001	22.329	-0.009	-0.009	0.000	0.000	0.000	0.000
93	D	103	GLU	-1	-0.911	-0.954	24.612	0.118	0.118	0.000	0.000	0.000	0.000
94	D	104	ALA	0	-0.044	-0.027	27.244	-0.001	-0.001	0.000	0.000	0.000	0.000
95	D	105	SER	0	-0.019	-0.035	29.123	0.002	0.002	0.000	0.000	0.000	0.000
96	D	106	SER	0	0.022	0.017	28.120	-0.007	-0.007	0.000	0.000	0.000	0.000
97	D	107	TYR	0	0.012	-0.004	24.895	-0.003	-0.003	0.000	0.000	0.000	0.000
98	D	108	GLN	0	-0.024	-0.007	30.246	-0.011	-0.011	0.000	0.000	0.000	0.000
99	D	109	PHE	0	-0.013	-0.034	31.068	0.006	0.006	0.000	0.000	0.000	0.000
100	D	110	ASP	-1	-0.866	-0.910	35.242	0.077	0.077	0.000	0.000	0.000	0.000
101	D	111	ILE	0	-0.022	-0.014	37.453	0.003	0.003	0.000	0.000	0.000	0.000
102	D	112	SER	0	0.012	0.005	39.638	-0.007	-0.007	0.000	0.000	0.000	0.000
103	D	113	ILE	0	-0.022	-0.011	42.066	0.004	0.004	0.000	0.000	0.000	0.000
104	D	114	PHE	0	0.001	-0.004	40.149	-0.005	-0.005	0.000	0.000	0.000	0.000
105	D	115	LYS	1	0.920	0.957	45.932	-0.060	-0.060	0.000	0.000	0.000	0.000
106	D	116	GLU	-1	-0.808	-0.874	47.630	0.065	0.065	0.000	0.000	0.000	0.000
107	D	117	THR	0	0.002	-0.021	50.018	-0.002	-0.002	0.000	0.000	0.000	0.000
108	D	118	SER	0	0.020	-0.006	52.685	0.002	0.002	0.000	0.000	0.000	0.000
109	D	119	GLU	-1	-0.904	-0.934	55.103	0.049	0.049	0.000	0.000	0.000	0.000
110	D	120	LEU	0	-0.007	0.013	49.077	0.002	0.002	0.000	0.000	0.000	0.000
111	D	121	SER	0	0.028	0.004	50.699	0.002	0.002	0.000	0.000	0.000	0.000
112	D	122	GLU	-1	-0.864	-0.917	49.175	0.066	0.066	0.000	0.000	0.000	0.000
113	D	123	ALA	0	-0.014	-0.011	46.482	0.003	0.003	0.000	0.000	0.000	0.000
114	D	124	LYS	1	0.856	0.903	43.411	-0.064	-0.064	0.000	0.000	0.000	0.000
115	D	125	PRO	0	-0.022	-0.012	43.334	0.005	0.005	0.000	0.000	0.000	0.000
116	D	126	LEU	0	0.048	0.060	43.250	0.002	0.002	0.000	0.000	0.000	0.000
117	D	127	ILE	0	0.031	0.003	38.797	0.005	0.005	0.000	0.000	0.000	0.000
118	D	128	ARG	1	0.930	0.946	39.107	-0.069	-0.069	0.000	0.000	0.000	0.000
119	D	129	SER	0	-0.054	-0.030	39.607	0.002	0.002	0.000	0.000	0.000	0.000
120	D	130	GLU	-1	-0.797	-0.892	39.939	0.116	0.116	0.000	0.000	0.000	0.000
121	D	131	LEU	0	0.004	0.006	35.167	0.006	0.006	0.000	0.000	0.000	0.000
122	D	132	LEU	0	-0.024	-0.005	34.796	0.008	0.008	0.000	0.000	0.000	0.000
123	D	133	PRO	0	-0.005	0.002	33.544	0.009	0.009	0.000	0.000	0.000	0.000
124	D	134	LYS	1	0.835	0.900	32.679	-0.118	-0.118	0.000	0.000	0.000	0.000
125	D	135	LEU	0	0.022	0.006	30.269	0.014	0.014	0.000	0.000	0.000	0.000
126	D	136	ARG	1	0.902	0.975	28.766	-0.104	-0.104	0.000	0.000	0.000	0.000
127	D	137	GLN	0	-0.052	-0.012	27.706	0.015	0.015	0.000	0.000	0.000	0.000
128	D	138	ILE	0	0.011	0.001	25.757	0.017	0.017	0.000	0.000	0.000	0.000
129	D	139	PHE	0	-0.011	-0.009	24.241	0.024	0.024	0.000	0.000	0.000	0.000
130	D	140	GLN	0	0.051	0.049	22.968	0.016	0.016	0.000	0.000	0.000	0.000
131	D	141	GLN	0	-0.055	-0.021	20.542	-0.016	-0.016	0.000	0.000	0.000	0.000
132	D	142	PHE	0	0.024	0.018	17.788	0.040	0.040	0.000	0.000	0.000	0.000
133	D	143	GLY	0	0.078	0.035	17.424	0.045	0.045	0.000	0.000	0.000	0.000
134	D	144	LYS	1	0.868	0.915	15.870	-0.225	-0.225	0.000	0.000	0.000	0.000
135	D	145	ASP	-1	-0.756	-0.852	15.445	0.462	0.462	0.000	0.000	0.000	0.000
136	D	146	LEU	0	-0.027	0.010	12.844	0.095	0.095	0.000	0.000	0.000	0.000
137	D	147	LEU	0	-0.038	-0.035	11.007	0.159	0.159	0.000	0.000	0.000	0.000
138	D	148	ALA	0	-0.005	0.014	11.064	0.061	0.061	0.000	0.000	0.000	0.000
139	D	149	THR	0	-0.070	-0.033	11.989	0.030	0.030	0.000	0.000	0.000	0.000
140	D	150	HIS	0	0.000	-0.009	8.683	0.508	0.508	0.000	0.000	0.000	0.000
141	D	151	GLY	0	0.013	0.001	6.521	0.318	0.318	0.000	0.000	0.000	0.000
142	D	152	ASN	0	-0.006	0.024	3.967	-1.503	-0.923	0.002	-0.086	-0.496	0.000

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