FMO DATABASE

FMODB ID: 39ZQL

Calculation Name: 1VHS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VHS

Chain ID: A

ChEMBL ID:

UniProt ID: P71043

Base Structure: X-ray

Registration Date: 2023-06-22

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	165
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1660242.919786
FMO2-HF: Nuclear repulsion	1595253.497583
FMO2-HF: Total energy	-64989.422203
FMO2-MP2: Total energy	-65179.607428

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:0:SER)

Summations of interaction energy for fragment #1(A:0:SER)

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.
-32.143	-27.429	6.675	-5.842	-5.548	-0.052

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.053 / q_NPA : -0.030

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	2	THR	0	0.010	0.022	3.792	-1.308	1.468	-0.027	-1.474	-1.275	0.003
4	A	3	LEU	0	-0.048	-0.030	6.166	-0.426	-0.426	0.000	0.000	0.000	0.000
5	A	4	ARG	1	0.775	0.874	9.824	0.342	0.342	0.000	0.000	0.000	0.000
6	A	5	LEU	0	-0.021	-0.011	12.835	-0.012	-0.012	0.000	0.000	0.000	0.000
7	A	6	ALA	0	-0.010	-0.002	16.236	-0.031	-0.031	0.000	0.000	0.000	0.000
8	A	7	GLU	-1	-0.933	-0.977	17.259	-0.188	-0.188	0.000	0.000	0.000	0.000
9	A	8	HIS	0	0.017	-0.002	19.721	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	9	ARG	1	0.955	0.976	16.163	0.334	0.334	0.000	0.000	0.000	0.000
11	A	10	ASP	-1	-0.743	-0.860	16.373	-0.276	-0.276	0.000	0.000	0.000	0.000
12	A	11	LEU	0	-0.047	-0.010	18.216	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.899	-0.971	18.259	-0.260	-0.260	0.000	0.000	0.000	0.000
14	A	13	ALA	0	0.090	0.056	14.854	0.012	0.012	0.000	0.000	0.000	0.000
15	A	14	VAL	0	-0.042	-0.030	16.449	0.014	0.014	0.000	0.000	0.000	0.000
16	A	15	VAL	0	0.008	0.000	17.648	0.026	0.026	0.000	0.000	0.000	0.000
17	A	16	ALA	0	0.025	0.026	17.423	0.021	0.021	0.000	0.000	0.000	0.000
18	A	17	ILE	0	-0.017	0.002	12.596	0.030	0.030	0.000	0.000	0.000	0.000
19	A	18	TYR	0	-0.105	-0.060	16.455	0.039	0.039	0.000	0.000	0.000	0.000
20	A	19	ASN	0	0.077	0.017	19.568	0.033	0.033	0.000	0.000	0.000	0.000
21	A	20	SER	0	-0.099	-0.052	16.844	0.016	0.016	0.000	0.000	0.000	0.000
22	A	21	THR	0	-0.077	-0.059	17.435	0.026	0.026	0.000	0.000	0.000	0.000
23	A	22	ILE	0	0.007	0.021	19.934	0.017	0.017	0.000	0.000	0.000	0.000
24	A	23	ALA	0	0.004	0.007	22.896	0.009	0.009	0.000	0.000	0.000	0.000
25	A	24	SER	0	-0.062	-0.034	21.289	0.011	0.011	0.000	0.000	0.000	0.000
26	A	25	ARG	1	0.930	0.986	23.610	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	26	MET	0	-0.057	-0.015	21.722	0.006	0.006	0.000	0.000	0.000	0.000
28	A	27	VAL	0	-0.052	-0.051	19.433	0.017	0.017	0.000	0.000	0.000	0.000
29	A	28	THR	0	0.054	0.055	22.709	0.000	0.000	0.000	0.000	0.000	0.000
30	A	29	ALA	0	-0.015	-0.011	24.588	0.005	0.005	0.000	0.000	0.000	0.000
31	A	30	ASP	-1	-0.826	-0.856	26.595	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	31	THR	0	-0.001	-0.037	27.416	0.005	0.005	0.000	0.000	0.000	0.000
33	A	32	GLU	-1	-0.953	-0.981	29.188	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	33	PRO	0	-0.057	-0.023	25.405	0.000	0.000	0.000	0.000	0.000	0.000
35	A	34	VAL	0	0.024	0.019	24.889	0.000	0.000	0.000	0.000	0.000	0.000
36	A	35	THR	0	-0.044	-0.067	25.855	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	36	PRO	0	0.002	-0.028	23.891	0.006	0.006	0.000	0.000	0.000	0.000
38	A	37	GLU	-1	-0.896	-0.944	25.883	-0.070	-0.070	0.000	0.000	0.000	0.000
39	A	38	ASP	-1	-0.849	-0.882	28.825	-0.037	-0.037	0.000	0.000	0.000	0.000
40	A	39	ARG	1	0.890	0.943	23.406	0.027	0.027	0.000	0.000	0.000	0.000
41	A	40	MET	0	0.032	0.031	26.496	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	41	GLU	-1	-0.898	-0.955	28.047	-0.029	-0.029	0.000	0.000	0.000	0.000
43	A	42	TRP	0	-0.042	-0.024	20.566	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	43	PHE	0	-0.044	-0.022	20.143	0.006	0.006	0.000	0.000	0.000	0.000
45	A	44	SER	0	0.017	-0.004	24.988	0.000	0.000	0.000	0.000	0.000	0.000
46	A	45	GLY	0	-0.013	0.015	27.428	0.004	0.004	0.000	0.000	0.000	0.000
47	A	46	HIS	1	0.756	0.885	22.649	0.013	0.013	0.000	0.000	0.000	0.000
48	A	47	THR	0	0.004	-0.006	25.471	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	48	GLU	-1	-0.924	-0.969	24.122	0.011	0.011	0.000	0.000	0.000	0.000
50	A	49	SER	0	-0.013	-0.001	23.670	0.009	0.009	0.000	0.000	0.000	0.000
51	A	50	ARG	1	0.790	0.894	23.833	-0.044	-0.044	0.000	0.000	0.000	0.000
52	A	51	PRO	0	0.065	0.039	19.786	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	52	LEU	0	0.040	0.023	18.109	0.016	0.016	0.000	0.000	0.000	0.000
54	A	53	TYR	0	-0.011	-0.014	13.937	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	54	VAL	0	0.031	0.013	12.577	0.008	0.008	0.000	0.000	0.000	0.000
56	A	55	ALA	0	-0.026	-0.026	7.806	0.086	0.086	0.000	0.000	0.000	0.000
57	A	56	GLU	-1	-0.805	-0.889	7.588	-0.705	-0.705	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.781	-0.899	3.946	-2.032	-1.853	-0.001	-0.062	-0.117	0.000
59	A	58	GLU	-1	-0.925	-0.969	1.840	-28.819	-27.292	6.703	-4.264	-3.966	-0.055
60	A	59	ASN	0	-0.114	-0.066	4.178	0.703	0.935	0.000	-0.042	-0.190	0.000
61	A	60	GLY	0	0.004	0.016	7.259	0.422	0.422	0.000	0.000	0.000	0.000
62	A	61	ASN	0	-0.077	-0.030	8.624	0.444	0.444	0.000	0.000	0.000	0.000
63	A	62	VAL	0	0.007	0.003	8.603	-0.163	-0.163	0.000	0.000	0.000	0.000
64	A	63	ALA	0	0.056	0.026	7.332	0.054	0.054	0.000	0.000	0.000	0.000
65	A	64	ALA	0	-0.062	-0.053	9.318	0.174	0.174	0.000	0.000	0.000	0.000
66	A	65	TRP	0	-0.012	0.004	11.378	-0.024	-0.024	0.000	0.000	0.000	0.000
67	A	66	ILE	0	-0.033	-0.014	12.167	0.044	0.044	0.000	0.000	0.000	0.000
68	A	67	SER	0	-0.049	-0.011	15.859	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	68	PHE	0	-0.020	-0.004	17.763	0.019	0.019	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.784	-0.893	22.063	0.018	0.018	0.000	0.000	0.000	0.000
71	A	70	THR	0	-0.035	-0.028	25.598	0.009	0.009	0.000	0.000	0.000	0.000
72	A	71	PHE	0	0.032	0.040	29.076	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	72	TYR	0	0.013	-0.016	30.889	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	73	GLY	0	0.027	0.038	34.337	0.001	0.001	0.000	0.000	0.000	0.000
75	A	74	ARG	1	0.918	0.950	35.639	-0.036	-0.036	0.000	0.000	0.000	0.000
76	A	75	PRO	0	0.063	0.003	36.334	0.004	0.004	0.000	0.000	0.000	0.000
77	A	76	ALA	0	-0.054	-0.028	36.652	0.003	0.003	0.000	0.000	0.000	0.000
78	A	77	TYR	0	0.025	-0.001	33.657	0.002	0.002	0.000	0.000	0.000	0.000
79	A	78	ASN	0	0.045	0.039	32.493	0.002	0.002	0.000	0.000	0.000	0.000
80	A	79	LYS	1	0.888	0.956	30.154	-0.056	-0.056	0.000	0.000	0.000	0.000
81	A	80	THR	0	0.004	0.009	29.280	0.009	0.009	0.000	0.000	0.000	0.000
82	A	81	ALA	0	-0.020	-0.002	25.370	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	82	GLU	-1	-0.846	-0.919	25.050	0.069	0.069	0.000	0.000	0.000	0.000
84	A	83	VAL	0	-0.006	-0.009	18.431	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	84	SER	0	-0.023	-0.005	20.049	0.006	0.006	0.000	0.000	0.000	0.000
86	A	85	ILE	0	-0.003	-0.015	13.799	0.000	0.000	0.000	0.000	0.000	0.000
87	A	86	TYR	0	0.024	0.022	15.678	0.017	0.017	0.000	0.000	0.000	0.000
88	A	87	ILE	0	-0.025	-0.032	10.361	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	88	ASP	-1	-0.773	-0.890	11.061	-0.181	-0.181	0.000	0.000	0.000	0.000
90	A	89	GLU	-1	-0.821	-0.890	12.408	0.166	0.166	0.000	0.000	0.000	0.000
91	A	90	ALA	0	0.009	0.013	12.290	0.060	0.060	0.000	0.000	0.000	0.000
92	A	91	CYS	0	-0.101	-0.061	8.411	0.000	0.000	0.000	0.000	0.000	0.000
93	A	92	ARG	1	0.789	0.895	10.108	0.048	0.048	0.000	0.000	0.000	0.000
94	A	93	GLY	0	-0.030	-0.013	12.763	0.014	0.014	0.000	0.000	0.000	0.000
95	A	94	LYS	1	0.930	0.945	7.572	-0.355	-0.355	0.000	0.000	0.000	0.000
96	A	95	GLY	0	-0.004	0.002	7.986	0.344	0.344	0.000	0.000	0.000	0.000
97	A	96	VAL	0	0.044	0.029	6.661	0.091	0.091	0.000	0.000	0.000	0.000
98	A	97	GLY	0	0.033	0.010	8.361	-0.076	-0.076	0.000	0.000	0.000	0.000
99	A	98	SER	0	-0.045	-0.028	10.739	-0.074	-0.074	0.000	0.000	0.000	0.000
100	A	99	TYR	0	0.057	0.035	6.528	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	100	LEU	0	0.057	0.021	9.039	-0.078	-0.078	0.000	0.000	0.000	0.000
102	A	101	LEU	0	-0.005	0.008	10.886	-0.053	-0.053	0.000	0.000	0.000	0.000
103	A	102	GLN	0	-0.015	-0.002	10.892	-0.051	-0.051	0.000	0.000	0.000	0.000
104	A	103	GLU	-1	-0.809	-0.912	9.624	0.506	0.506	0.000	0.000	0.000	0.000
105	A	104	ALA	0	-0.010	-0.003	12.788	-0.054	-0.054	0.000	0.000	0.000	0.000
106	A	105	LEU	0	-0.039	-0.036	15.842	-0.036	-0.036	0.000	0.000	0.000	0.000
107	A	106	ARG	1	0.850	0.938	12.027	-0.359	-0.359	0.000	0.000	0.000	0.000
108	A	107	ILE	0	-0.011	-0.010	14.082	-0.027	-0.027	0.000	0.000	0.000	0.000
109	A	108	ALA	0	0.017	0.007	17.793	-0.024	-0.024	0.000	0.000	0.000	0.000
110	A	109	PRO	0	0.020	0.006	20.349	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	110	ASN	0	-0.037	-0.016	20.609	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	111	LEU	0	-0.030	0.008	20.341	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	112	GLY	0	-0.021	-0.010	23.906	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	113	ILE	0	-0.091	-0.035	22.990	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	114	ARG	1	0.957	0.980	26.157	-0.067	-0.067	0.000	0.000	0.000	0.000
116	A	115	SER	0	-0.011	-0.004	28.062	0.006	0.006	0.000	0.000	0.000	0.000
117	A	116	LEU	0	0.003	0.008	20.600	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	117	MET	0	-0.019	-0.017	25.297	0.005	0.005	0.000	0.000	0.000	0.000
119	A	118	ALA	0	0.029	0.021	22.173	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	119	PHE	0	0.016	0.006	23.980	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	120	ILE	0	-0.004	0.002	21.773	0.003	0.003	0.000	0.000	0.000	0.000
122	A	121	PHE	0	0.042	0.025	24.929	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	122	GLY	0	0.010	-0.005	26.408	0.012	0.012	0.000	0.000	0.000	0.000
124	A	123	HIS	0	-0.048	-0.027	27.181	0.012	0.012	0.000	0.000	0.000	0.000
125	A	124	ASN	0	0.059	0.020	20.446	0.028	0.028	0.000	0.000	0.000	0.000
126	A	125	LYS	1	0.952	0.959	23.356	-0.125	-0.125	0.000	0.000	0.000	0.000
127	A	126	PRO	0	-0.015	-0.011	18.856	0.012	0.012	0.000	0.000	0.000	0.000
128	A	127	SER	0	0.048	0.024	18.753	0.027	0.027	0.000	0.000	0.000	0.000
129	A	128	LEU	0	0.012	0.017	19.791	0.008	0.008	0.000	0.000	0.000	0.000
130	A	129	LYS	1	0.964	0.976	21.128	-0.235	-0.235	0.000	0.000	0.000	0.000
131	A	130	LEU	0	-0.055	-0.014	14.637	0.015	0.015	0.000	0.000	0.000	0.000
132	A	131	PHE	0	0.069	0.008	18.218	0.014	0.014	0.000	0.000	0.000	0.000
133	A	132	GLU	-1	-0.936	-0.958	20.387	0.173	0.173	0.000	0.000	0.000	0.000
134	A	133	LYS	1	0.856	0.940	18.383	-0.372	-0.372	0.000	0.000	0.000	0.000
135	A	134	HIS	0	-0.058	-0.029	15.463	0.035	0.035	0.000	0.000	0.000	0.000
136	A	135	GLY	0	0.010	-0.004	20.324	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	136	PHE	0	-0.039	-0.006	20.377	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	137	ALA	0	0.034	0.019	24.806	0.005	0.005	0.000	0.000	0.000	0.000
139	A	138	GLU	-1	-0.865	-0.934	28.209	0.106	0.106	0.000	0.000	0.000	0.000
140	A	139	TRP	0	-0.014	-0.021	29.909	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	140	GLY	0	0.009	0.003	31.640	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	141	LEU	0	-0.011	0.006	31.873	0.007	0.007	0.000	0.000	0.000	0.000
143	A	142	PHE	0	-0.036	-0.010	33.547	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	143	PRO	0	0.003	-0.013	34.759	0.001	0.001	0.000	0.000	0.000	0.000
145	A	144	GLY	0	0.018	-0.013	35.990	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	145	ILE	0	-0.027	-0.010	33.390	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	146	ALA	0	0.020	0.032	32.021	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	147	GLU	-1	-0.952	-0.976	34.063	0.030	0.030	0.000	0.000	0.000	0.000
149	A	148	MET	0	0.018	0.010	28.401	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	149	ASP	-1	-0.849	-0.932	31.738	0.032	0.032	0.000	0.000	0.000	0.000
151	A	150	GLY	0	0.000	0.004	34.978	0.001	0.001	0.000	0.000	0.000	0.000
152	A	151	LYS	1	0.879	0.938	34.657	-0.046	-0.046	0.000	0.000	0.000	0.000
153	A	152	ARG	1	0.907	0.950	35.450	-0.042	-0.042	0.000	0.000	0.000	0.000
154	A	153	TYR	0	-0.032	-0.018	30.028	0.007	0.007	0.000	0.000	0.000	0.000
155	A	154	ASP	-1	-0.822	-0.899	32.256	0.069	0.069	0.000	0.000	0.000	0.000
156	A	155	LEU	0	-0.001	0.005	27.934	0.005	0.005	0.000	0.000	0.000	0.000
157	A	156	LYS	1	0.844	0.913	28.068	-0.121	-0.121	0.000	0.000	0.000	0.000
158	A	157	ILE	0	-0.007	0.010	27.928	0.002	0.002	0.000	0.000	0.000	0.000
159	A	158	LEU	0	-0.002	-0.004	23.845	0.002	0.002	0.000	0.000	0.000	0.000
160	A	159	GLY	0	0.034	0.002	26.289	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	160	ARG	1	0.941	0.978	20.691	-0.198	-0.198	0.000	0.000	0.000	0.000
162	A	161	GLU	-1	-0.965	-0.974	26.417	0.090	0.090	0.000	0.000	0.000	0.000
163	A	162	LEU	0	-0.083	-0.054	22.829	0.009	0.009	0.000	0.000	0.000	0.000
164	A	163	SER	0	-0.055	-0.041	26.132	0.000	0.000	0.000	0.000	0.000	0.000
165	A	164	GLU	-1	-0.923	-0.941	28.776	0.113	0.113	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)