FMO DATABASE

FMODB ID: 727LK

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	OptHSide
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	-1040397.703058
FMO2-HF: Nuclear repulsion	989490.275818
FMO2-HF: Total energy	-50907.42724
FMO2-MP2: Total energy	-51050.457567

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.
-10.103	-3.893	0.454	-2.487	-4.177	0.004

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 : 0.021 / q_NPA : -0.003

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	0.026	0.010	2.807	-2.894	0.705	0.168	-1.454	-2.313	-0.003
4	A	4	LYS	1	1.014	1.003	3.244	-7.118	-4.893	0.287	-0.884	-1.628	0.007
5	A	5	ALA	0	0.014	0.011	4.243	-0.818	-0.432	-0.001	-0.149	-0.236	0.000
6	A	6	TRP	0	0.002	0.001	6.127	0.280	0.280	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.002	-0.013	7.299	0.629	0.629	0.000	0.000	0.000	0.000
8	A	8	ASN	0	0.008	0.016	7.719	0.067	0.067	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.003	0.009	10.317	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.075	-0.042	12.148	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.007	-0.007	13.284	0.014	0.014	0.000	0.000	0.000	0.000
12	A	12	MET	0	0.008	0.002	14.575	0.010	0.010	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.005	0.005	16.303	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.881	-0.944	18.085	0.066	0.066	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.020	-0.008	19.186	0.002	0.002	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.797	-0.881	20.085	-0.087	-0.087	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.080	-0.030	22.390	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	18	CYS	0	-0.055	-0.037	23.564	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.058	0.031	25.084	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.974	0.991	26.566	0.074	0.074	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.084	-0.039	28.472	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.052	-0.024	28.661	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.035	-0.007	31.250	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.088	-0.045	27.807	0.003	0.003	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.882	-0.934	28.312	-0.053	-0.053	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.028	-0.021	22.296	0.010	0.010	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.049	-0.022	26.553	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.030	-0.024	26.172	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	29	MET	0	-0.036	-0.022	19.621	0.009	0.009	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.872	-0.911	20.287	-0.032	-0.032	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.957	-0.990	16.476	0.128	0.128	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.033	-0.010	18.634	0.007	0.007	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.051	-0.040	20.190	0.003	0.003	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.017	0.013	22.174	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.030	-0.011	24.062	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.031	0.017	25.702	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.028	-0.022	28.534	0.005	0.005	0.000	0.000	0.000	0.000
38	A	38	MET	0	0.066	0.045	31.643	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.039	-0.007	34.084	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.015	-0.011	37.777	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.010	-0.022	39.433	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.022	-0.010	41.703	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	GLN	0	0.047	0.033	41.128	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	MET	0	-0.009	0.027	36.224	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.042	0.006	40.969	0.003	0.003	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.003	-0.003	43.899	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.046	0.010	45.666	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	HIS	0	-0.047	-0.020	48.242	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	49	GLN	0	-0.034	-0.021	47.973	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	SER	0	0.012	0.012	44.672	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	CYS	0	-0.001	0.010	38.203	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	HIS	0	-0.067	-0.041	38.545	0.005	0.005	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.062	0.015	38.497	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.012	0.010	35.727	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	GLN	0	0.047	0.017	34.068	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.030	0.012	33.739	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.017	-0.006	29.240	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.003	-0.006	29.867	0.005	0.005	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.003	0.019	28.864	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.007	-0.008	28.605	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.953	-0.981	25.690	0.089	0.089	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.031	0.003	24.558	0.007	0.007	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.002	0.002	23.704	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	PHE	0	-0.017	-0.021	21.838	0.012	0.012	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.022	0.023	20.310	0.019	0.019	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.002	-0.048	18.889	0.019	0.019	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.009	0.013	18.990	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	CYS	0	-0.068	-0.016	17.048	0.018	0.018	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.029	-0.031	14.575	0.014	0.014	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.006	0.018	14.289	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.007	-0.016	13.553	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.053	-0.018	10.379	0.067	0.067	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.082	-0.036	10.723	0.191	0.191	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.014	0.006	12.832	-0.060	-0.060	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.031	-0.017	14.773	0.053	0.053	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.003	0.005	18.038	-0.028	-0.028	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.064	0.034	21.472	0.012	0.012	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.077	-0.043	24.789	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.014	-0.015	26.573	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	80	CYS	0	0.004	-0.005	28.745	0.005	0.005	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.034	0.009	31.193	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.017	-0.025	33.827	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.902	-0.922	36.133	0.046	0.046	0.000	0.000	0.000	0.000
84	A	84	PHE	0	-0.033	-0.034	37.745	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.026	-0.016	40.764	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.881	0.945	42.369	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.005	0.004	42.419	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.060	0.039	41.029	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.010	-0.005	42.065	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.049	0.011	43.227	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.046	-0.015	43.106	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.836	-0.902	41.321	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.037	-0.017	36.823	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.037	-0.028	35.779	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.012	0.010	31.987	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.016	-0.008	30.008	0.004	0.004	0.000	0.000	0.000	0.000
97	A	97	THR	0	0.023	0.011	28.274	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.000	0.005	24.855	0.006	0.006	0.000	0.000	0.000	0.000
99	A	99	GLN	0	0.004	-0.007	23.963	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.009	0.024	20.143	0.004	0.004	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.812	0.893	23.375	-0.089	-0.089	0.000	0.000	0.000	0.000
102	A	102	HIS	0	-0.001	-0.017	24.074	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	103	GLN	0	0.081	0.050	17.506	-0.018	-0.018	0.000	0.000	0.000	0.000
104	A	104	GLY	0	-0.029	-0.008	20.220	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.934	0.957	17.583	-0.253	-0.253	0.000	0.000	0.000	0.000
106	A	106	GLN	0	0.037	0.011	16.776	0.038	0.038	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.005	0.000	18.768	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.029	0.033	20.935	0.011	0.011	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.063	-0.025	22.281	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	110	TYR	0	0.050	0.018	18.943	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.768	-0.838	25.572	0.073	0.073	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.009	-0.022	26.986	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.875	-0.901	29.889	0.030	0.030	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.000	0.002	32.594	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.043	0.033	34.803	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	ASN	0	0.053	0.015	37.272	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	GLN	0	0.091	0.026	39.840	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.088	-0.035	41.172	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	GLN	0	0.013	-0.001	37.933	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.847	0.933	40.890	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.001	-0.015	37.895	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.052	-0.032	38.443	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.006	-0.009	36.535	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.010	0.024	34.850	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	PHE	0	0.043	0.003	31.092	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.873	0.909	30.085	-0.074	-0.074	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.031	0.017	27.739	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.908	0.967	25.316	-0.157	-0.157	0.000	0.000	0.000	0.000
129	A	129	SER	0	0.012	0.001	20.444	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	HIS	0	-0.002	-0.026	20.906	0.023	0.023	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.967	0.994	15.586	-0.327	-0.327	0.000	0.000	0.000	0.000

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