FMO DATABASE

FMODB ID: MVYGZ

Calculation Name: 1PSU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1PSU

Chain ID: A

ChEMBL ID:

UniProt ID: P76084

Base Structure: X-ray

Registration Date: 2023-09-20

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	131
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1040753.426777
FMO2-HF: Nuclear repulsion	989846.460458
FMO2-HF: Total energy	-50906.966319
FMO2-MP2: Total energy	-51050.079646

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:1:MET)

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

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.
-8.646	-3.49	0.261	-2.022	-3.394	0.008

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : -0.002

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

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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	3	HIS	0	0.030	0.016	2.959	-1.495	1.189	0.043	-1.065	-1.662	0.002
4	A	4	LYS	1	1.008	0.999	3.104	-7.120	-5.025	0.219	-0.814	-1.499	0.006
5	A	5	ALA	0	0.024	0.017	4.210	-0.714	-0.337	-0.001	-0.143	-0.233	0.000
6	A	6	TRP	0	0.002	-0.001	6.062	0.310	0.310	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.012	-0.019	7.744	0.563	0.563	0.000	0.000	0.000	0.000
8	A	8	ASN	0	0.004	0.015	7.589	0.134	0.134	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.005	0.008	10.269	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.026	-0.010	12.133	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.001	-0.002	13.276	0.018	0.018	0.000	0.000	0.000	0.000
12	A	12	MET	0	0.007	0.001	14.539	0.012	0.012	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.008	0.005	16.263	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.941	-0.986	17.908	0.057	0.057	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.024	-0.009	19.159	0.004	0.004	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.800	-0.885	19.965	-0.101	-0.101	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.082	-0.030	22.354	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	18	CYS	0	-0.036	-0.026	23.755	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.058	0.033	25.044	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.971	0.991	26.516	0.075	0.075	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.086	-0.043	28.437	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.050	-0.024	28.614	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.038	-0.008	31.198	0.003	0.003	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.079	-0.038	27.685	0.003	0.003	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.893	-0.941	28.229	-0.056	-0.056	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.011	-0.018	22.163	0.010	0.010	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.060	-0.022	26.459	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.024	-0.023	26.064	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	29	MET	0	-0.043	-0.023	19.324	0.009	0.009	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.875	-0.927	20.180	-0.043	-0.043	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.965	-0.979	16.812	0.113	0.113	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.042	-0.021	18.562	0.009	0.009	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.036	-0.040	20.119	0.005	0.005	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.021	0.013	22.096	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.027	-0.005	23.981	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.036	0.019	25.752	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.007	-0.020	28.457	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	MET	0	0.064	0.049	31.572	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.031	-0.003	34.024	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.011	-0.012	37.713	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.013	-0.011	39.342	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.049	0.002	41.656	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	GLN	0	0.016	0.011	41.058	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	MET	0	-0.024	0.024	36.165	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.040	0.012	40.971	0.003	0.003	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.002	-0.001	43.675	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.041	0.005	45.656	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	HIS	0	-0.055	-0.032	48.225	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	49	GLN	0	-0.025	-0.011	48.010	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	SER	0	0.008	0.011	44.683	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	CYS	0	0.014	0.010	38.291	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	HIS	0	-0.075	-0.040	38.645	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.071	0.019	38.489	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.007	-0.001	35.732	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	GLN	0	0.056	0.009	34.259	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.024	0.010	33.719	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.022	-0.007	29.335	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.015	0.007	29.853	0.005	0.005	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.003	0.015	28.844	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.008	-0.010	28.570	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.967	-0.986	25.658	0.083	0.083	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.057	0.023	24.529	0.007	0.007	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.007	-0.003	23.664	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	PHE	0	-0.017	-0.019	21.648	0.011	0.011	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.023	0.022	20.282	0.019	0.019	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.009	-0.048	18.855	0.017	0.017	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.003	0.013	18.926	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	CYS	0	-0.061	-0.017	16.949	0.018	0.018	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.045	-0.048	14.520	0.004	0.004	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.023	0.033	14.217	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.001	-0.011	13.519	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.047	-0.019	10.327	0.069	0.069	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.084	-0.036	10.711	0.188	0.188	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.010	0.004	12.840	-0.060	-0.060	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.020	-0.013	14.790	0.054	0.054	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.004	0.013	18.072	-0.028	-0.028	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.062	0.032	21.517	0.013	0.013	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.090	-0.047	24.827	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.005	-0.008	26.717	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	80	CYS	0	0.004	-0.006	28.776	0.005	0.005	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.034	0.007	31.217	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.016	-0.023	33.829	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.897	-0.919	36.133	0.046	0.046	0.000	0.000	0.000	0.000
84	A	84	PHE	0	-0.037	-0.035	38.267	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.033	-0.019	40.312	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.878	0.941	42.336	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.007	0.005	42.384	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.066	0.042	40.988	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.008	-0.002	42.023	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.045	0.010	43.175	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.048	-0.015	43.038	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.839	-0.914	41.422	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.039	-0.017	36.638	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.049	-0.038	35.642	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.010	0.014	31.961	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.015	-0.011	29.849	0.005	0.005	0.000	0.000	0.000	0.000
97	A	97	THR	0	0.020	0.009	28.092	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.002	0.005	24.690	0.007	0.007	0.000	0.000	0.000	0.000
99	A	99	GLN	0	0.026	0.013	24.523	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.012	0.027	20.091	0.004	0.004	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.796	0.885	23.337	-0.089	-0.089	0.000	0.000	0.000	0.000
102	A	102	HIS	0	-0.009	-0.017	24.060	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	103	GLN	0	0.084	0.044	17.450	-0.021	-0.021	0.000	0.000	0.000	0.000
104	A	104	GLY	0	-0.028	-0.010	20.228	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.939	0.961	17.699	-0.260	-0.260	0.000	0.000	0.000	0.000
106	A	106	GLN	0	0.030	0.007	16.949	0.040	0.040	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.032	-0.007	18.974	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.079	0.044	20.970	0.012	0.012	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.089	-0.032	22.302	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	110	TYR	0	0.062	0.030	18.892	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.775	-0.878	25.557	0.069	0.069	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.016	-0.017	26.673	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.867	-0.902	29.852	0.029	0.029	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.010	0.005	32.539	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.038	0.028	34.751	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	ASN	0	0.052	0.024	37.206	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	GLN	0	0.103	0.032	39.762	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.136	-0.063	41.089	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	GLN	0	0.011	0.002	38.263	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.892	0.951	40.809	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.001	-0.018	37.869	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.061	-0.032	38.250	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.005	-0.012	36.506	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.012	0.028	34.815	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	PHE	0	0.033	0.004	30.977	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.888	0.943	30.098	-0.074	-0.074	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.027	0.015	27.752	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.905	0.965	25.293	-0.160	-0.160	0.000	0.000	0.000	0.000
129	A	129	SER	0	0.014	0.006	20.858	0.006	0.006	0.000	0.000	0.000	0.000
130	A	130	HIS	0	-0.002	-0.026	20.874	0.024	0.024	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.965	0.987	15.809	-0.332	-0.332	0.000	0.000	0.000	0.000

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