FMO DATABASE

FMODB ID: 536ZZ

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	OptAll
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	-1228665.601672
FMO2-HF: Nuclear repulsion	1173944.95013
FMO2-HF: Total energy	-54720.651543
FMO2-MP2: Total energy	-54883.049052

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.
-3.535	0.144	5.165	-3.327	-5.516	-0.014

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 : -0.014 / q_NPA : -0.010

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	-0.779	-0.864	3.889	-1.188	0.569	-0.019	-0.894	-0.844	0.002
4	D	14	LYS	1	0.859	0.921	6.431	-2.245	-2.245	0.000	0.000	0.000	0.000
5	D	15	ASN	0	0.037	0.012	9.381	0.032	0.032	0.000	0.000	0.000	0.000
6	D	16	CYS	0	-0.041	-0.020	11.215	0.186	0.186	0.000	0.000	0.000	0.000
7	D	17	ILE	0	0.035	0.018	13.916	-0.014	-0.014	0.000	0.000	0.000	0.000
8	D	18	GLY	0	-0.004	-0.010	17.519	-0.027	-0.027	0.000	0.000	0.000	0.000
9	D	19	TRP	0	0.047	0.023	15.533	-0.006	-0.006	0.000	0.000	0.000	0.000
10	D	20	ALA	0	0.060	0.021	17.496	-0.031	-0.031	0.000	0.000	0.000	0.000
11	D	21	LYS	1	0.884	0.944	19.026	-0.250	-0.250	0.000	0.000	0.000	0.000
12	D	22	GLU	-1	-0.977	-0.988	19.024	0.449	0.449	0.000	0.000	0.000	0.000
13	D	23	TYR	0	-0.054	-0.043	19.114	-0.034	-0.034	0.000	0.000	0.000	0.000
14	D	24	PHE	0	0.062	0.007	21.292	-0.024	-0.024	0.000	0.000	0.000	0.000
15	D	25	LYS	1	0.911	0.954	24.365	-0.284	-0.284	0.000	0.000	0.000	0.000
16	D	26	GLN	0	-0.036	-0.016	23.207	-0.009	-0.009	0.000	0.000	0.000	0.000
17	D	27	LYS	1	0.862	0.934	21.494	-0.356	-0.356	0.000	0.000	0.000	0.000
18	D	28	LEU	0	-0.001	0.007	26.624	-0.014	-0.014	0.000	0.000	0.000	0.000
19	D	29	VAL	0	-0.040	-0.018	29.339	-0.015	-0.015	0.000	0.000	0.000	0.000
20	D	30	GLY	0	0.019	0.024	31.619	0.006	0.006	0.000	0.000	0.000	0.000
21	D	31	VAL	0	-0.004	0.008	30.829	-0.009	-0.009	0.000	0.000	0.000	0.000
22	D	32	GLU	-1	-0.820	-0.900	34.097	0.113	0.113	0.000	0.000	0.000	0.000
23	D	33	ALA	0	-0.031	-0.007	37.682	0.003	0.003	0.000	0.000	0.000	0.000
24	D	34	GLY	0	0.039	0.027	40.396	-0.005	-0.005	0.000	0.000	0.000	0.000
25	D	35	SER	0	-0.027	-0.035	41.996	0.004	0.004	0.000	0.000	0.000	0.000
26	D	36	VAL	0	-0.003	0.021	43.004	0.001	0.001	0.000	0.000	0.000	0.000
27	D	37	LYS	1	0.811	0.895	45.188	-0.096	-0.096	0.000	0.000	0.000	0.000
28	D	38	ASP	-1	-0.743	-0.882	46.302	0.083	0.083	0.000	0.000	0.000	0.000
29	D	39	LYS	1	0.852	0.912	49.552	-0.057	-0.057	0.000	0.000	0.000	0.000
30	D	40	LYS	1	0.821	0.899	47.849	-0.062	-0.062	0.000	0.000	0.000	0.000
31	D	41	TYR	0	-0.042	-0.038	40.937	0.002	0.002	0.000	0.000	0.000	0.000
32	D	42	ALA	0	0.036	-0.003	41.092	-0.003	-0.003	0.000	0.000	0.000	0.000
33	D	43	LYS	1	0.806	0.907	37.565	-0.119	-0.119	0.000	0.000	0.000	0.000
34	D	44	ILE	0	-0.007	0.007	32.201	-0.005	-0.005	0.000	0.000	0.000	0.000
35	D	45	LYS	1	0.779	0.878	35.465	-0.090	-0.090	0.000	0.000	0.000	0.000
36	D	46	SER	0	-0.010	-0.024	32.957	0.004	0.004	0.000	0.000	0.000	0.000
37	D	47	VAL	0	0.042	0.023	27.210	-0.004	-0.004	0.000	0.000	0.000	0.000
38	D	48	SER	0	-0.024	-0.010	30.604	0.003	0.003	0.000	0.000	0.000	0.000
39	D	49	SER	0	-0.011	-0.005	29.034	-0.005	-0.005	0.000	0.000	0.000	0.000
40	D	50	ILE	0	0.021	0.015	22.894	0.005	0.005	0.000	0.000	0.000	0.000
41	D	51	GLU	-1	-0.869	-0.920	24.505	0.120	0.120	0.000	0.000	0.000	0.000
42	D	52	GLY	0	0.060	0.042	22.758	-0.004	-0.004	0.000	0.000	0.000	0.000
43	D	53	ASP	-1	-0.893	-0.935	17.776	0.132	0.132	0.000	0.000	0.000	0.000
44	D	54	CYS	0	-0.035	-0.043	14.938	0.012	0.012	0.000	0.000	0.000	0.000
45	D	55	GLU	-1	-0.828	-0.894	11.753	0.238	0.238	0.000	0.000	0.000	0.000
46	D	56	VAL	0	-0.003	0.024	6.904	-0.051	-0.051	0.000	0.000	0.000	0.000
47	D	57	ASN	0	-0.037	-0.030	7.745	-0.108	-0.108	0.000	0.000	0.000	0.000
48	D	58	GLN	0	0.001	0.006	1.790	-0.481	-0.006	5.134	-2.040	-3.568	-0.014
49	D	59	ARG	1	0.844	0.898	6.858	0.438	0.438	0.000	0.000	0.000	0.000
50	D	60	LYS	1	0.936	0.965	9.919	0.203	0.203	0.000	0.000	0.000	0.000
51	D	61	GLY	0	0.027	0.009	8.721	-0.036	-0.036	0.000	0.000	0.000	0.000
52	D	62	LYS	1	0.920	0.969	8.728	0.039	0.039	0.000	0.000	0.000	0.000
53	D	63	VAL	0	0.024	0.024	4.792	-0.250	-0.169	-0.001	-0.008	-0.072	0.000
54	D	64	ILE	0	-0.025	-0.010	7.526	0.068	0.068	0.000	0.000	0.000	0.000
55	D	65	SER	0	0.001	-0.036	9.938	0.052	0.052	0.000	0.000	0.000	0.000
56	D	66	LEU	0	-0.035	-0.012	12.658	-0.031	-0.031	0.000	0.000	0.000	0.000
57	D	67	PHE	0	-0.021	0.006	15.735	-0.007	-0.007	0.000	0.000	0.000	0.000
58	D	68	ASP	-1	-0.811	-0.919	17.485	0.102	0.102	0.000	0.000	0.000	0.000
59	D	69	LEU	0	-0.072	-0.032	19.704	0.011	0.011	0.000	0.000	0.000	0.000
60	D	70	LYS	1	0.910	0.962	23.293	-0.115	-0.115	0.000	0.000	0.000	0.000
61	D	71	ILE	0	-0.060	-0.040	23.686	0.014	0.014	0.000	0.000	0.000	0.000
62	D	72	THR	0	-0.008	-0.013	27.797	-0.013	-0.013	0.000	0.000	0.000	0.000
63	D	73	VAL	0	-0.032	-0.012	30.641	0.011	0.011	0.000	0.000	0.000	0.000
64	D	74	LEU	0	-0.003	-0.002	32.987	-0.011	-0.011	0.000	0.000	0.000	0.000
65	D	75	ILE	0	-0.034	-0.023	36.176	0.007	0.007	0.000	0.000	0.000	0.000
66	D	76	GLU	-1	-0.826	-0.898	38.759	0.095	0.095	0.000	0.000	0.000	0.000
67	D	77	GLY	0	0.039	0.003	41.766	0.004	0.004	0.000	0.000	0.000	0.000
68	D	78	HIS	0	-0.079	-0.015	44.508	-0.002	-0.002	0.000	0.000	0.000	0.000
69	D	79	VAL	0	-0.013	0.002	48.005	0.002	0.002	0.000	0.000	0.000	0.000
70	D	80	ASP	-1	-0.783	-0.888	50.564	0.058	0.058	0.000	0.000	0.000	0.000
71	D	81	SER	0	-0.038	-0.039	54.127	-0.001	-0.001	0.000	0.000	0.000	0.000
72	D	82	LYS	1	0.868	0.917	57.024	-0.044	-0.044	0.000	0.000	0.000	0.000
73	D	83	ASP	-1	-0.879	-0.910	60.248	0.044	0.044	0.000	0.000	0.000	0.000
74	D	84	GLY	0	-0.027	-0.003	58.729	-0.001	-0.001	0.000	0.000	0.000	0.000
75	D	85	SER	0	-0.025	-0.008	57.890	0.002	0.002	0.000	0.000	0.000	0.000
76	D	86	ALA	0	0.037	0.007	52.244	0.000	0.000	0.000	0.000	0.000	0.000
77	D	87	LEU	0	-0.027	-0.014	52.465	-0.001	-0.001	0.000	0.000	0.000	0.000
78	D	88	PRO	0	0.004	-0.018	48.247	0.001	0.001	0.000	0.000	0.000	0.000
79	D	89	PHE	0	-0.033	-0.002	43.055	-0.003	-0.003	0.000	0.000	0.000	0.000
80	D	90	GLU	-1	-0.815	-0.900	42.133	0.092	0.092	0.000	0.000	0.000	0.000
81	D	91	GLY	0	0.015	-0.003	41.528	-0.005	-0.005	0.000	0.000	0.000	0.000
82	D	92	SER	0	-0.014	-0.005	36.819	0.004	0.004	0.000	0.000	0.000	0.000
83	D	93	ILE	0	-0.045	-0.016	34.093	-0.005	-0.005	0.000	0.000	0.000	0.000
84	D	94	ASN	0	-0.058	-0.045	32.816	0.013	0.013	0.000	0.000	0.000	0.000
85	D	95	VAL	0	0.007	0.014	28.680	-0.005	-0.005	0.000	0.000	0.000	0.000
86	D	96	PRO	0	-0.036	-0.023	29.118	0.008	0.008	0.000	0.000	0.000	0.000
87	D	97	GLU	-1	-0.817	-0.879	25.860	0.096	0.096	0.000	0.000	0.000	0.000
88	D	98	VAL	0	-0.041	-0.031	22.595	0.005	0.005	0.000	0.000	0.000	0.000
89	D	99	ALA	0	0.025	0.009	21.071	0.019	0.019	0.000	0.000	0.000	0.000
90	D	100	PHE	0	-0.089	-0.049	17.128	0.005	0.005	0.000	0.000	0.000	0.000
91	D	101	ASP	-1	-0.927	-0.966	19.032	0.103	0.103	0.000	0.000	0.000	0.000
92	D	102	SER	0	-0.028	-0.022	22.037	-0.009	-0.009	0.000	0.000	0.000	0.000
93	D	103	GLU	-1	-0.890	-0.922	24.403	0.105	0.105	0.000	0.000	0.000	0.000
94	D	104	ALA	0	-0.034	-0.044	26.897	0.002	0.002	0.000	0.000	0.000	0.000
95	D	105	SER	0	-0.055	-0.064	28.903	0.000	0.000	0.000	0.000	0.000	0.000
96	D	106	SER	0	0.017	0.026	27.903	-0.005	-0.005	0.000	0.000	0.000	0.000
97	D	107	TYR	0	0.009	0.004	24.353	-0.003	-0.003	0.000	0.000	0.000	0.000
98	D	108	GLN	0	-0.022	-0.005	30.098	-0.008	-0.008	0.000	0.000	0.000	0.000
99	D	109	PHE	0	0.006	-0.026	30.706	0.007	0.007	0.000	0.000	0.000	0.000
100	D	110	ASP	-1	-0.852	-0.898	34.944	0.071	0.071	0.000	0.000	0.000	0.000
101	D	111	ILE	0	-0.023	-0.021	36.745	0.006	0.006	0.000	0.000	0.000	0.000
102	D	112	SER	0	-0.016	-0.007	39.460	-0.007	-0.007	0.000	0.000	0.000	0.000
103	D	113	ILE	0	0.012	0.006	41.681	0.005	0.005	0.000	0.000	0.000	0.000
104	D	114	PHE	0	-0.027	-0.019	39.946	-0.005	-0.005	0.000	0.000	0.000	0.000
105	D	115	LYS	1	0.925	0.951	45.849	-0.055	-0.055	0.000	0.000	0.000	0.000
106	D	116	GLU	-1	-0.805	-0.866	47.000	0.060	0.060	0.000	0.000	0.000	0.000
107	D	117	THR	0	0.001	-0.016	49.737	-0.002	-0.002	0.000	0.000	0.000	0.000
108	D	118	SER	0	0.045	0.003	52.476	0.002	0.002	0.000	0.000	0.000	0.000
109	D	119	GLU	-1	-0.867	-0.910	54.502	0.046	0.046	0.000	0.000	0.000	0.000
110	D	120	LEU	0	0.006	0.012	49.096	0.002	0.002	0.000	0.000	0.000	0.000
111	D	121	SER	0	-0.015	-0.007	49.338	0.003	0.003	0.000	0.000	0.000	0.000
112	D	122	GLU	-1	-0.820	-0.912	48.674	0.062	0.062	0.000	0.000	0.000	0.000
113	D	123	ALA	0	0.017	0.015	45.500	0.003	0.003	0.000	0.000	0.000	0.000
114	D	124	LYS	1	0.816	0.886	43.258	-0.060	-0.060	0.000	0.000	0.000	0.000
115	D	125	PRO	0	-0.015	-0.006	43.111	0.004	0.004	0.000	0.000	0.000	0.000
116	D	126	LEU	0	0.038	0.059	42.836	0.002	0.002	0.000	0.000	0.000	0.000
117	D	127	ILE	0	0.033	0.015	38.390	0.005	0.005	0.000	0.000	0.000	0.000
118	D	128	ARG	1	0.933	0.945	38.919	-0.064	-0.064	0.000	0.000	0.000	0.000
119	D	129	SER	0	-0.057	-0.028	39.557	0.002	0.002	0.000	0.000	0.000	0.000
120	D	130	GLU	-1	-0.789	-0.901	39.627	0.108	0.108	0.000	0.000	0.000	0.000
121	D	131	LEU	0	0.005	0.015	34.838	0.005	0.005	0.000	0.000	0.000	0.000
122	D	132	LEU	0	0.003	0.004	34.461	0.008	0.008	0.000	0.000	0.000	0.000
123	D	133	PRO	0	-0.005	-0.001	33.267	0.007	0.007	0.000	0.000	0.000	0.000
124	D	134	LYS	1	0.802	0.903	32.314	-0.110	-0.110	0.000	0.000	0.000	0.000
125	D	135	LEU	0	0.006	-0.003	29.985	0.012	0.012	0.000	0.000	0.000	0.000
126	D	136	ARG	1	0.921	0.963	28.441	-0.093	-0.093	0.000	0.000	0.000	0.000
127	D	137	GLN	0	-0.059	-0.031	27.479	0.012	0.012	0.000	0.000	0.000	0.000
128	D	138	ILE	0	0.005	0.009	25.304	0.016	0.016	0.000	0.000	0.000	0.000
129	D	139	PHE	0	0.002	0.002	23.808	0.024	0.024	0.000	0.000	0.000	0.000
130	D	140	GLN	0	0.058	0.048	22.519	0.019	0.019	0.000	0.000	0.000	0.000
131	D	141	GLN	0	-0.038	-0.005	20.236	-0.018	-0.018	0.000	0.000	0.000	0.000
132	D	142	PHE	0	0.033	0.018	17.831	0.041	0.041	0.000	0.000	0.000	0.000
133	D	143	GLY	0	0.061	0.029	16.999	0.048	0.048	0.000	0.000	0.000	0.000
134	D	144	LYS	1	0.823	0.891	15.553	-0.219	-0.219	0.000	0.000	0.000	0.000
135	D	145	ASP	-1	-0.728	-0.838	15.116	0.443	0.443	0.000	0.000	0.000	0.000
136	D	146	LEU	0	-0.017	0.008	12.772	0.107	0.107	0.000	0.000	0.000	0.000
137	D	147	LEU	0	-0.015	-0.018	10.609	0.156	0.156	0.000	0.000	0.000	0.000
138	D	148	ALA	0	-0.021	-0.009	10.258	0.143	0.143	0.000	0.000	0.000	0.000
139	D	149	THR	0	-0.051	-0.022	12.099	0.048	0.048	0.000	0.000	0.000	0.000
140	D	150	HIS	0	0.001	-0.007	8.771	0.485	0.485	0.000	0.000	0.000	0.000
141	D	151	GLY	0	-0.002	0.003	6.046	0.507	0.507	0.000	0.000	0.000	0.000
142	D	152	ASN	0	-0.013	0.001	3.097	-2.216	-0.850	0.051	-0.385	-1.032	-0.002

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