FMO DATABASE

FMODB ID: 947G2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1662797.2736
FMO2-HF: Nuclear repulsion	1597806.97483
FMO2-HF: Total energy	-64990.29877
FMO2-MP2: Total energy	-65180.463498

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.
-44.415	-51.593	29.285	-13.601	-8.507	-0.123

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 : -0.097 / q_NPA : -0.071

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	0.000	0.014	3.888	0.328	2.752	-0.013	-1.283	-1.128	0.003
4	A	3	LEU	0	-0.048	-0.025	5.900	-0.647	-0.647	0.000	0.000	0.000	0.000
5	A	4	ARG	1	0.729	0.820	9.548	0.603	0.603	0.000	0.000	0.000	0.000
6	A	5	LEU	0	-0.005	-0.010	12.583	-0.014	-0.014	0.000	0.000	0.000	0.000
7	A	6	ALA	0	-0.009	0.003	15.913	-0.055	-0.055	0.000	0.000	0.000	0.000
8	A	7	GLU	-1	-0.861	-0.925	16.832	-0.329	-0.329	0.000	0.000	0.000	0.000
9	A	8	HIS	0	-0.012	-0.020	19.783	-0.029	-0.029	0.000	0.000	0.000	0.000
10	A	9	ARG	1	0.877	0.922	14.586	0.535	0.535	0.000	0.000	0.000	0.000
11	A	10	ASP	-1	-0.742	-0.837	16.487	-0.476	-0.476	0.000	0.000	0.000	0.000
12	A	11	LEU	0	-0.032	-0.009	18.424	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.897	-0.963	18.423	-0.432	-0.432	0.000	0.000	0.000	0.000
14	A	13	ALA	0	0.078	0.050	14.934	0.018	0.018	0.000	0.000	0.000	0.000
15	A	14	VAL	0	-0.027	-0.020	16.700	0.006	0.006	0.000	0.000	0.000	0.000
16	A	15	VAL	0	0.021	0.019	18.019	0.029	0.029	0.000	0.000	0.000	0.000
17	A	16	ALA	0	0.009	0.015	17.636	0.024	0.024	0.000	0.000	0.000	0.000
18	A	17	ILE	0	-0.036	-0.016	12.933	0.029	0.029	0.000	0.000	0.000	0.000
19	A	18	TYR	0	-0.061	-0.024	16.705	0.042	0.042	0.000	0.000	0.000	0.000
20	A	19	ASN	0	0.053	0.003	19.925	0.044	0.044	0.000	0.000	0.000	0.000
21	A	20	SER	0	-0.086	-0.050	17.206	0.020	0.020	0.000	0.000	0.000	0.000
22	A	21	THR	0	-0.057	-0.050	18.100	0.032	0.032	0.000	0.000	0.000	0.000
23	A	22	ILE	0	-0.023	0.009	20.574	0.023	0.023	0.000	0.000	0.000	0.000
24	A	23	ALA	0	-0.026	-0.005	22.791	0.016	0.016	0.000	0.000	0.000	0.000
25	A	24	SER	0	-0.052	-0.043	20.493	0.016	0.016	0.000	0.000	0.000	0.000
26	A	25	ARG	1	0.796	0.863	23.542	0.066	0.066	0.000	0.000	0.000	0.000
27	A	26	MET	0	-0.030	0.004	21.280	0.016	0.016	0.000	0.000	0.000	0.000
28	A	27	VAL	0	-0.008	-0.017	19.259	0.021	0.021	0.000	0.000	0.000	0.000
29	A	28	THR	0	0.038	0.040	22.583	0.000	0.000	0.000	0.000	0.000	0.000
30	A	29	ALA	0	0.019	0.002	24.925	0.006	0.006	0.000	0.000	0.000	0.000
31	A	30	ASP	-1	-0.853	-0.880	26.967	-0.070	-0.070	0.000	0.000	0.000	0.000
32	A	31	THR	0	-0.028	-0.060	27.853	0.000	0.000	0.000	0.000	0.000	0.000
33	A	32	GLU	-1	-0.851	-0.898	29.391	-0.069	-0.069	0.000	0.000	0.000	0.000
34	A	33	PRO	0	-0.057	-0.026	25.458	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	34	VAL	0	0.015	0.014	25.676	0.005	0.005	0.000	0.000	0.000	0.000
36	A	35	THR	0	-0.034	-0.052	25.957	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	36	PRO	0	0.018	-0.020	24.107	0.006	0.006	0.000	0.000	0.000	0.000
38	A	37	GLU	-1	-0.865	-0.940	25.969	-0.136	-0.136	0.000	0.000	0.000	0.000
39	A	38	ASP	-1	-0.855	-0.884	28.864	-0.100	-0.100	0.000	0.000	0.000	0.000
40	A	39	ARG	1	0.853	0.924	24.785	0.103	0.103	0.000	0.000	0.000	0.000
41	A	40	MET	0	0.050	0.055	26.627	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	41	GLU	-1	-0.904	-0.951	28.116	-0.074	-0.074	0.000	0.000	0.000	0.000
43	A	42	TRP	0	-0.071	-0.048	20.870	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	43	PHE	0	-0.017	-0.016	20.346	0.009	0.009	0.000	0.000	0.000	0.000
45	A	44	SER	0	0.000	-0.024	25.069	0.005	0.005	0.000	0.000	0.000	0.000
46	A	45	GLY	0	-0.022	0.008	27.564	0.008	0.008	0.000	0.000	0.000	0.000
47	A	46	HIS	1	0.765	0.893	22.948	0.075	0.075	0.000	0.000	0.000	0.000
48	A	47	THR	0	-0.018	-0.019	25.487	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	48	GLU	-1	-0.925	-0.969	23.930	0.007	0.007	0.000	0.000	0.000	0.000
50	A	49	SER	0	0.006	0.008	23.450	0.011	0.011	0.000	0.000	0.000	0.000
51	A	50	ARG	1	0.743	0.850	24.029	-0.035	-0.035	0.000	0.000	0.000	0.000
52	A	51	PRO	0	0.080	0.060	19.840	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	52	LEU	0	0.010	0.003	18.511	0.012	0.012	0.000	0.000	0.000	0.000
54	A	53	TYR	0	-0.007	-0.012	14.034	0.007	0.007	0.000	0.000	0.000	0.000
55	A	54	VAL	0	0.018	0.004	12.615	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	55	ALA	0	-0.011	-0.014	7.918	0.134	0.134	0.000	0.000	0.000	0.000
57	A	56	GLU	-1	-0.784	-0.876	8.299	-1.019	-1.019	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.756	-0.871	4.227	-3.296	-3.110	-0.001	-0.046	-0.140	0.000
59	A	58	GLU	-1	-0.856	-0.906	1.640	-42.999	-53.029	29.298	-12.225	-7.043	-0.126
60	A	59	ASN	0	-0.134	-0.077	4.113	1.855	2.097	0.001	-0.047	-0.196	0.000
61	A	60	GLY	0	0.012	0.018	7.571	0.633	0.633	0.000	0.000	0.000	0.000
62	A	61	ASN	0	-0.075	-0.045	8.435	0.694	0.694	0.000	0.000	0.000	0.000
63	A	62	VAL	0	-0.004	0.000	8.668	-0.292	-0.292	0.000	0.000	0.000	0.000
64	A	63	ALA	0	0.025	0.019	7.840	0.087	0.087	0.000	0.000	0.000	0.000
65	A	64	ALA	0	-0.056	-0.047	9.941	0.212	0.212	0.000	0.000	0.000	0.000
66	A	65	TRP	0	-0.013	-0.003	11.694	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	66	ILE	0	-0.044	-0.016	12.228	0.055	0.055	0.000	0.000	0.000	0.000
68	A	67	SER	0	-0.029	-0.025	16.013	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	68	PHE	0	0.002	-0.003	17.674	0.026	0.026	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.733	-0.812	22.171	-0.040	-0.040	0.000	0.000	0.000	0.000
71	A	70	THR	0	-0.027	-0.025	25.774	0.012	0.012	0.000	0.000	0.000	0.000
72	A	71	PHE	0	0.008	0.025	29.231	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	72	TYR	0	-0.004	-0.019	31.070	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	73	GLY	0	0.045	0.038	34.371	0.002	0.002	0.000	0.000	0.000	0.000
75	A	74	ARG	1	0.936	0.961	35.790	-0.024	-0.024	0.000	0.000	0.000	0.000
76	A	75	PRO	0	0.058	0.013	36.713	0.004	0.004	0.000	0.000	0.000	0.000
77	A	76	ALA	0	-0.070	-0.027	36.625	0.004	0.004	0.000	0.000	0.000	0.000
78	A	77	TYR	0	0.033	0.005	33.725	0.003	0.003	0.000	0.000	0.000	0.000
79	A	78	ASN	0	0.039	0.030	32.313	0.000	0.000	0.000	0.000	0.000	0.000
80	A	79	LYS	1	0.917	0.971	30.034	-0.054	-0.054	0.000	0.000	0.000	0.000
81	A	80	THR	0	-0.001	0.000	29.582	0.008	0.008	0.000	0.000	0.000	0.000
82	A	81	ALA	0	-0.012	-0.006	25.739	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	82	GLU	-1	-0.865	-0.939	25.262	0.040	0.040	0.000	0.000	0.000	0.000
84	A	83	VAL	0	-0.022	-0.023	18.466	0.000	0.000	0.000	0.000	0.000	0.000
85	A	84	SER	0	-0.033	-0.016	20.461	0.001	0.001	0.000	0.000	0.000	0.000
86	A	85	ILE	0	-0.006	-0.022	14.109	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	86	TYR	0	-0.018	-0.010	15.736	0.017	0.017	0.000	0.000	0.000	0.000
88	A	87	ILE	0	-0.011	-0.018	10.705	-0.030	-0.030	0.000	0.000	0.000	0.000
89	A	88	ASP	-1	-0.721	-0.847	11.471	-0.439	-0.439	0.000	0.000	0.000	0.000
90	A	89	GLU	-1	-0.795	-0.868	13.152	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	90	ALA	0	-0.024	-0.002	13.192	0.065	0.065	0.000	0.000	0.000	0.000
92	A	91	CYS	0	-0.078	-0.049	8.885	-0.085	-0.085	0.000	0.000	0.000	0.000
93	A	92	ARG	1	0.806	0.895	10.483	0.202	0.202	0.000	0.000	0.000	0.000
94	A	93	GLY	0	-0.019	-0.016	12.682	0.009	0.009	0.000	0.000	0.000	0.000
95	A	94	LYS	1	0.907	0.941	7.616	0.285	0.285	0.000	0.000	0.000	0.000
96	A	95	GLY	0	-0.004	0.004	7.637	0.247	0.247	0.000	0.000	0.000	0.000
97	A	96	VAL	0	0.033	0.009	6.083	0.025	0.025	0.000	0.000	0.000	0.000
98	A	97	GLY	0	0.050	0.020	8.156	0.012	0.012	0.000	0.000	0.000	0.000
99	A	98	SER	0	-0.004	-0.010	11.215	-0.039	-0.039	0.000	0.000	0.000	0.000
100	A	99	TYR	0	-0.033	-0.003	6.239	0.132	0.132	0.000	0.000	0.000	0.000
101	A	100	LEU	0	0.051	0.015	9.176	-0.035	-0.035	0.000	0.000	0.000	0.000
102	A	101	LEU	0	-0.002	0.010	11.374	-0.036	-0.036	0.000	0.000	0.000	0.000
103	A	102	GLN	0	-0.040	-0.025	10.045	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	103	GLU	-1	-0.749	-0.845	9.470	0.770	0.770	0.000	0.000	0.000	0.000
105	A	104	ALA	0	0.001	0.001	12.808	-0.054	-0.054	0.000	0.000	0.000	0.000
106	A	105	LEU	0	-0.039	-0.030	15.938	-0.034	-0.034	0.000	0.000	0.000	0.000
107	A	106	ARG	1	0.812	0.888	11.427	-0.565	-0.565	0.000	0.000	0.000	0.000
108	A	107	ILE	0	-0.006	0.005	13.828	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	108	ALA	0	0.019	0.007	17.820	-0.031	-0.031	0.000	0.000	0.000	0.000
110	A	109	PRO	0	0.021	0.000	20.248	-0.024	-0.024	0.000	0.000	0.000	0.000
111	A	110	ASN	0	-0.041	-0.015	19.648	0.004	0.004	0.000	0.000	0.000	0.000
112	A	111	LEU	0	-0.025	0.015	20.269	-0.019	-0.019	0.000	0.000	0.000	0.000
113	A	112	GLY	0	0.008	0.013	23.741	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	113	ILE	0	-0.083	-0.034	22.733	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	114	ARG	1	0.834	0.904	25.926	-0.070	-0.070	0.000	0.000	0.000	0.000
116	A	115	SER	0	-0.070	-0.060	28.351	0.005	0.005	0.000	0.000	0.000	0.000
117	A	116	LEU	0	-0.003	-0.001	20.938	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	117	MET	0	-0.034	-0.020	25.639	0.007	0.007	0.000	0.000	0.000	0.000
119	A	118	ALA	0	0.057	0.030	22.129	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	119	PHE	0	-0.007	0.005	24.059	0.005	0.005	0.000	0.000	0.000	0.000
121	A	120	ILE	0	0.005	0.000	21.811	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	121	PHE	0	0.030	0.017	25.160	0.005	0.005	0.000	0.000	0.000	0.000
123	A	122	GLY	0	0.013	0.006	26.692	0.011	0.011	0.000	0.000	0.000	0.000
124	A	123	HIS	0	-0.001	-0.009	26.569	0.018	0.018	0.000	0.000	0.000	0.000
125	A	124	ASN	0	0.054	0.035	20.633	0.028	0.028	0.000	0.000	0.000	0.000
126	A	125	LYS	1	0.883	0.913	23.301	-0.070	-0.070	0.000	0.000	0.000	0.000
127	A	126	PRO	0	-0.024	-0.015	18.929	0.016	0.016	0.000	0.000	0.000	0.000
128	A	127	SER	0	0.030	0.001	18.947	0.025	0.025	0.000	0.000	0.000	0.000
129	A	128	LEU	0	-0.013	0.009	19.960	0.013	0.013	0.000	0.000	0.000	0.000
130	A	129	LYS	1	0.996	0.990	21.807	-0.170	-0.170	0.000	0.000	0.000	0.000
131	A	130	LEU	0	-0.056	-0.008	14.747	0.024	0.024	0.000	0.000	0.000	0.000
132	A	131	PHE	0	0.078	0.026	18.132	0.028	0.028	0.000	0.000	0.000	0.000
133	A	132	GLU	-1	-0.887	-0.951	20.774	0.157	0.157	0.000	0.000	0.000	0.000
134	A	133	LYS	1	0.884	0.936	18.318	-0.347	-0.347	0.000	0.000	0.000	0.000
135	A	134	HIS	0	-0.063	-0.023	15.763	0.060	0.060	0.000	0.000	0.000	0.000
136	A	135	GLY	0	-0.007	0.001	20.501	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	136	PHE	0	-0.029	-0.010	20.460	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	137	ALA	0	-0.003	-0.005	25.201	0.004	0.004	0.000	0.000	0.000	0.000
139	A	138	GLU	-1	-0.789	-0.881	28.445	0.076	0.076	0.000	0.000	0.000	0.000
140	A	139	TRP	0	-0.007	0.000	30.012	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	140	GLY	0	0.004	0.004	32.031	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	141	LEU	0	-0.027	-0.004	32.138	0.004	0.004	0.000	0.000	0.000	0.000
143	A	142	PHE	0	-0.001	0.003	33.311	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	143	PRO	0	0.014	0.000	34.801	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	144	GLY	0	0.018	-0.009	35.855	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	145	ILE	0	-0.042	-0.009	33.415	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	146	ALA	0	0.024	0.035	32.066	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	147	GLU	-1	-0.941	-0.994	34.029	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	148	MET	0	0.008	0.016	28.563	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	149	ASP	-1	-0.812	-0.879	32.030	-0.027	-0.027	0.000	0.000	0.000	0.000
151	A	150	GLY	0	0.005	0.011	35.370	0.003	0.003	0.000	0.000	0.000	0.000
152	A	151	LYS	1	0.864	0.933	34.882	0.003	0.003	0.000	0.000	0.000	0.000
153	A	152	ARG	1	0.906	0.951	35.534	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	153	TYR	0	-0.017	-0.012	31.054	0.006	0.006	0.000	0.000	0.000	0.000
155	A	154	ASP	-1	-0.872	-0.931	32.094	0.037	0.037	0.000	0.000	0.000	0.000
156	A	155	LEU	0	-0.007	0.001	27.921	0.001	0.001	0.000	0.000	0.000	0.000
157	A	156	LYS	1	0.787	0.877	28.167	-0.078	-0.078	0.000	0.000	0.000	0.000
158	A	157	ILE	0	-0.006	0.006	28.227	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	158	LEU	0	-0.001	0.002	24.216	0.004	0.004	0.000	0.000	0.000	0.000
160	A	159	GLY	0	0.032	0.000	26.213	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	160	ARG	1	0.905	0.950	21.142	-0.210	-0.210	0.000	0.000	0.000	0.000
162	A	161	GLU	-1	-0.729	-0.813	26.790	0.086	0.086	0.000	0.000	0.000	0.000
163	A	162	LEU	0	-0.039	-0.039	22.388	0.015	0.015	0.000	0.000	0.000	0.000
164	A	163	SER	0	-0.078	-0.043	25.777	0.005	0.005	0.000	0.000	0.000	0.000
165	A	164	GLU	-1	-0.943	-0.953	28.543	0.131	0.131	0.000	0.000	0.000	0.000

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