FMO DATABASE

FMODB ID: 2JQ6R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1040900.444028
FMO2-HF: Nuclear repulsion	989992.824227
FMO2-HF: Total energy	-50907.6198
FMO2-MP2: Total energy	-51050.644178

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.
-13.079	-5.736	1.593	-3.201	-5.734	-0.01

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 : 0.009 / q_NPA : -0.009

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	3	HIS	0	0.030	0.011	2.658	-6.037	-1.235	1.304	-2.199	-3.907	-0.018
4	A	4	LYS	1	1.025	1.009	3.222	-7.145	-4.884	0.290	-0.914	-1.636	0.008
5	A	5	ALA	0	0.014	0.019	4.496	-0.645	-0.365	-0.001	-0.088	-0.191	0.000
6	A	6	TRP	0	0.016	0.011	6.416	0.296	0.296	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.009	-0.016	6.932	0.704	0.704	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.009	-0.003	7.623	-0.060	-0.060	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.006	0.012	10.513	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.092	-0.046	12.304	-0.025	-0.025	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.017	-0.005	13.490	0.013	0.013	0.000	0.000	0.000	0.000
12	A	12	MET	0	-0.019	0.002	14.717	0.021	0.021	0.000	0.000	0.000	0.000
13	A	13	TYR	0	0.002	0.009	16.543	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.875	-0.943	17.463	0.053	0.053	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.001	0.007	19.345	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.795	-0.880	19.974	-0.088	-0.088	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.072	-0.029	22.415	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	18	CYS	0	-0.058	-0.036	23.518	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.043	0.015	25.041	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.967	0.979	26.495	0.082	0.082	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.075	-0.040	28.305	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.050	-0.018	28.446	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.035	-0.008	31.505	0.003	0.003	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.085	-0.037	28.110	0.004	0.004	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.881	-0.935	28.522	-0.056	-0.056	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.029	-0.025	22.597	0.011	0.011	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.047	-0.020	26.915	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.035	-0.033	25.945	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	29	MET	0	-0.024	-0.015	19.508	0.010	0.010	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.859	-0.904	20.218	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.931	-0.960	16.137	0.171	0.171	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.015	-0.005	18.811	0.004	0.004	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.060	-0.042	20.356	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.012	0.007	22.143	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.036	-0.012	24.131	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.030	0.018	25.922	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.049	-0.037	28.804	0.004	0.004	0.000	0.000	0.000	0.000
38	A	38	MET	0	0.068	0.041	31.829	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.032	-0.010	34.409	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.019	0.013	38.120	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.024	-0.018	39.566	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.024	-0.004	42.031	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	GLN	0	0.018	0.012	41.123	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	MET	0	0.009	0.029	36.338	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.048	0.001	41.147	0.003	0.003	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.005	-0.004	44.064	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.042	0.008	45.774	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	HIS	0	-0.035	-0.007	48.360	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	49	GLN	0	-0.018	-0.023	48.206	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	SER	0	0.019	0.017	44.543	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	CYS	0	-0.019	0.001	38.110	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	HIS	0	-0.044	-0.028	38.385	0.005	0.005	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.049	0.010	38.329	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.017	0.014	35.413	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	GLN	0	0.054	0.033	33.810	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.025	0.009	33.648	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.003	-0.005	28.916	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.010	-0.018	29.805	0.005	0.005	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.000	0.013	28.801	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.017	0.004	28.731	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.943	-0.977	25.759	0.091	0.091	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.037	0.012	24.488	0.008	0.008	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.001	0.001	23.651	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	PHE	0	-0.038	-0.036	21.942	0.014	0.014	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.003	0.006	20.356	0.019	0.019	0.000	0.000	0.000	0.000
66	A	66	TYR	0	0.017	-0.038	18.976	0.023	0.023	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.003	0.013	19.027	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	CYS	0	-0.064	-0.012	16.939	0.015	0.015	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.036	-0.028	14.762	0.026	0.026	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.004	-0.007	14.303	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.042	-0.029	13.585	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.029	-0.008	10.487	0.076	0.076	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.067	-0.032	10.798	0.203	0.203	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.041	0.002	12.892	-0.049	-0.049	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.008	0.017	14.647	0.036	0.036	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.005	-0.001	17.932	-0.027	-0.027	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.063	0.030	21.175	0.012	0.012	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.094	-0.058	24.523	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.010	-0.010	26.287	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	80	CYS	0	-0.018	-0.016	28.861	0.006	0.006	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.025	0.010	31.338	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.004	-0.015	33.652	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.913	-0.935	36.079	0.049	0.049	0.000	0.000	0.000	0.000
84	A	84	PHE	0	-0.008	-0.022	37.456	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.024	-0.013	40.727	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.852	0.921	42.495	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.003	0.005	42.593	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.060	0.041	41.456	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	PHE	0	-0.016	-0.016	42.536	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.001	-0.007	43.420	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.010	-0.001	43.129	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.818	-0.899	41.142	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.035	-0.013	37.017	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.020	-0.010	35.996	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.005	0.006	32.357	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.030	-0.007	30.364	0.004	0.004	0.000	0.000	0.000	0.000
97	A	97	THR	0	0.023	0.011	28.608	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.009	0.002	25.130	0.005	0.005	0.000	0.000	0.000	0.000
99	A	99	GLN	0	-0.003	-0.014	24.246	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.012	0.019	20.198	0.003	0.003	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.805	0.893	23.553	-0.096	-0.096	0.000	0.000	0.000	0.000
102	A	102	HIS	0	0.011	-0.005	23.823	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	GLN	0	0.085	0.042	17.597	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	104	GLY	0	-0.006	0.007	20.435	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.921	0.945	17.202	-0.273	-0.273	0.000	0.000	0.000	0.000
106	A	106	GLN	0	0.036	0.018	16.381	0.046	0.046	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.014	0.001	18.410	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.024	0.026	21.038	0.007	0.007	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.079	-0.036	22.271	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	110	TYR	0	0.056	0.020	18.970	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.746	-0.825	25.691	0.077	0.077	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.022	-0.019	27.310	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.864	-0.898	29.968	0.030	0.030	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.002	-0.004	32.429	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.033	0.024	34.870	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	ASN	0	0.015	-0.001	37.336	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	GLN	0	0.065	0.007	39.894	0.002	0.002	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.057	-0.017	41.082	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	GLN	0	0.015	0.005	37.850	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.848	0.928	41.141	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	121	THR	0	0.005	-0.019	38.078	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.043	-0.010	38.619	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.005	-0.010	36.751	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.016	0.023	34.946	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	PHE	0	0.041	0.016	31.264	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.832	0.884	30.073	-0.076	-0.076	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.061	0.031	27.892	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.888	0.959	24.737	-0.167	-0.167	0.000	0.000	0.000	0.000
129	A	129	SER	0	0.045	0.032	20.081	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	HIS	0	0.004	-0.017	20.570	0.023	0.023	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.902	0.952	15.080	-0.335	-0.335	0.000	0.000	0.000	0.000

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