FMO DATABASE

FMODB ID: 82RZY

Calculation Name: 3LS0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LS0

Chain ID: A

ChEMBL ID:

UniProt ID: P73048

Base Structure: X-ray

Registration Date: 2023-06-19

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	115
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-913469.108939
FMO2-HF: Nuclear repulsion	868854.177635
FMO2-HF: Total energy	-44614.931304
FMO2-MP2: Total energy	-44747.22579

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:32:THR)

Summations of interaction energy for fragment #1(A:32:THR)

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.
-7.673	-5.274	1.681	-1.137	-2.941	-0.001

Interaction energy analysis for fragmet #1(A:32:THR)

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 : -0.019

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	34	SER	0	0.063	0.039	3.840	-1.044	1.071	-0.008	-0.920	-1.187	0.001
4	A	35	PRO	0	0.082	0.025	5.205	-0.333	-0.252	-0.001	-0.008	-0.071	0.000
5	A	36	GLU	-1	-0.867	-0.938	8.749	-0.332	-0.332	0.000	0.000	0.000	0.000
6	A	37	LYS	1	0.867	0.951	6.492	0.315	0.315	0.000	0.000	0.000	0.000
7	A	38	ILE	0	0.040	0.004	7.227	0.042	0.042	0.000	0.000	0.000	0.000
8	A	39	ALA	0	0.008	0.010	10.053	0.055	0.055	0.000	0.000	0.000	0.000
9	A	40	GLN	0	-0.042	-0.029	11.621	0.018	0.018	0.000	0.000	0.000	0.000
10	A	41	LEU	0	-0.024	-0.011	8.614	0.041	0.041	0.000	0.000	0.000	0.000
11	A	42	GLN	0	0.017	0.005	13.015	0.026	0.026	0.000	0.000	0.000	0.000
12	A	43	VAL	0	-0.035	-0.009	15.617	0.017	0.017	0.000	0.000	0.000	0.000
13	A	44	TYR	0	-0.009	-0.009	15.520	0.020	0.020	0.000	0.000	0.000	0.000
14	A	45	VAL	0	0.016	0.001	14.373	0.014	0.014	0.000	0.000	0.000	0.000
15	A	46	ASN	0	0.014	0.016	17.682	0.004	0.004	0.000	0.000	0.000	0.000
16	A	47	PRO	0	0.008	0.009	20.826	0.004	0.004	0.000	0.000	0.000	0.000
17	A	48	ILE	0	0.001	0.010	18.258	0.009	0.009	0.000	0.000	0.000	0.000
18	A	49	ALA	0	0.022	0.009	20.222	0.009	0.009	0.000	0.000	0.000	0.000
19	A	50	VAL	0	0.007	0.004	22.009	0.002	0.002	0.000	0.000	0.000	0.000
20	A	51	ALA	0	-0.004	0.003	24.784	0.002	0.002	0.000	0.000	0.000	0.000
21	A	52	ARG	1	0.780	0.844	23.294	-0.042	-0.042	0.000	0.000	0.000	0.000
22	A	53	ASP	-1	-0.846	-0.918	25.426	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	54	GLY	0	-0.005	-0.006	27.596	0.000	0.000	0.000	0.000	0.000	0.000
24	A	55	MET	0	-0.037	-0.028	28.056	0.003	0.003	0.000	0.000	0.000	0.000
25	A	56	GLU	-1	-0.859	-0.920	28.876	0.026	0.026	0.000	0.000	0.000	0.000
26	A	57	LYS	1	0.859	0.930	30.149	0.003	0.003	0.000	0.000	0.000	0.000
27	A	58	ARG	1	0.907	0.950	33.421	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	59	LEU	0	-0.017	0.010	32.184	0.001	0.001	0.000	0.000	0.000	0.000
29	A	60	GLN	0	-0.017	-0.006	34.134	0.003	0.003	0.000	0.000	0.000	0.000
30	A	61	GLY	0	0.025	0.011	35.822	0.001	0.001	0.000	0.000	0.000	0.000
31	A	62	LEU	0	-0.016	-0.005	37.310	0.000	0.000	0.000	0.000	0.000	0.000
32	A	63	ILE	0	-0.021	-0.019	35.646	0.001	0.001	0.000	0.000	0.000	0.000
33	A	64	ALA	0	-0.048	-0.014	39.919	0.001	0.001	0.000	0.000	0.000	0.000
34	A	65	ASP	-1	-0.933	-0.965	41.847	0.013	0.013	0.000	0.000	0.000	0.000
35	A	66	GLN	0	-0.090	-0.045	43.583	0.000	0.000	0.000	0.000	0.000	0.000
36	A	67	ASN	0	0.000	0.010	42.836	0.001	0.001	0.000	0.000	0.000	0.000
37	A	68	TRP	0	0.031	0.006	40.849	0.001	0.001	0.000	0.000	0.000	0.000
38	A	69	VAL	0	0.016	0.013	42.084	0.002	0.002	0.000	0.000	0.000	0.000
39	A	70	ASP	-1	-0.810	-0.911	40.962	0.014	0.014	0.000	0.000	0.000	0.000
40	A	71	THR	0	-0.018	-0.012	37.338	0.000	0.000	0.000	0.000	0.000	0.000
41	A	72	GLN	0	-0.021	-0.011	37.175	0.002	0.002	0.000	0.000	0.000	0.000
42	A	73	THR	0	-0.011	-0.010	37.236	0.001	0.001	0.000	0.000	0.000	0.000
43	A	74	TYR	0	0.017	0.005	31.377	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	75	ILE	0	0.006	0.000	32.296	0.000	0.000	0.000	0.000	0.000	0.000
45	A	76	HIS	1	0.781	0.860	32.368	-0.033	-0.033	0.000	0.000	0.000	0.000
46	A	77	GLY	0	0.003	0.010	33.854	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	78	PRO	0	-0.055	-0.026	31.843	0.000	0.000	0.000	0.000	0.000	0.000
48	A	79	LEU	0	-0.013	0.011	28.079	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	80	GLY	0	0.038	0.030	28.805	0.006	0.006	0.000	0.000	0.000	0.000
50	A	81	GLN	0	-0.032	-0.034	26.289	0.004	0.004	0.000	0.000	0.000	0.000
51	A	82	LEU	0	0.040	0.038	23.218	0.002	0.002	0.000	0.000	0.000	0.000
52	A	83	ARG	1	0.851	0.918	23.341	-0.067	-0.067	0.000	0.000	0.000	0.000
53	A	84	ARG	1	0.946	0.974	22.959	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	85	ASP	-1	-0.872	-0.946	20.999	0.018	0.018	0.000	0.000	0.000	0.000
55	A	86	MET	0	0.004	0.008	18.877	0.000	0.000	0.000	0.000	0.000	0.000
56	A	87	LEU	0	-0.030	-0.016	17.977	0.021	0.021	0.000	0.000	0.000	0.000
57	A	88	GLY	0	0.010	0.021	17.656	0.014	0.014	0.000	0.000	0.000	0.000
58	A	89	LEU	0	0.012	0.008	12.877	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	90	ALA	0	0.032	0.009	13.501	0.011	0.011	0.000	0.000	0.000	0.000
60	A	91	SER	0	-0.044	-0.042	13.239	0.060	0.060	0.000	0.000	0.000	0.000
61	A	92	SER	0	-0.068	-0.016	11.972	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	93	LEU	0	-0.034	-0.014	9.005	-0.130	-0.130	0.000	0.000	0.000	0.000
63	A	94	LEU	0	0.006	0.002	2.472	0.800	0.558	1.681	-0.043	-1.395	-0.003
64	A	95	PRO	0	0.021	-0.002	6.345	0.103	0.103	0.000	0.000	0.000	0.000
65	A	96	LYS	1	0.902	0.961	3.203	-8.127	-7.682	0.009	-0.166	-0.288	0.001
66	A	97	ASP	-1	-0.766	-0.876	7.029	1.359	1.359	0.000	0.000	0.000	0.000
67	A	98	GLN	0	-0.080	-0.053	10.059	-0.186	-0.186	0.000	0.000	0.000	0.000
68	A	99	ASP	-1	-0.912	-0.940	12.718	0.290	0.290	0.000	0.000	0.000	0.000
69	A	100	LYS	1	0.982	0.994	13.928	-0.375	-0.375	0.000	0.000	0.000	0.000
70	A	101	ALA	0	0.050	0.026	13.592	-0.060	-0.060	0.000	0.000	0.000	0.000
71	A	102	LYS	1	0.960	0.964	15.531	-0.320	-0.320	0.000	0.000	0.000	0.000
72	A	103	THR	0	-0.063	-0.034	18.265	-0.041	-0.041	0.000	0.000	0.000	0.000
73	A	104	LEU	0	0.041	0.019	17.156	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	105	ALA	0	-0.002	0.010	19.538	-0.023	-0.023	0.000	0.000	0.000	0.000
75	A	106	LYS	1	0.927	0.955	21.209	-0.201	-0.201	0.000	0.000	0.000	0.000
76	A	107	GLU	-1	-0.926	-0.939	23.477	0.130	0.130	0.000	0.000	0.000	0.000
77	A	108	VAL	0	-0.005	0.007	22.874	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	109	PHE	0	-0.026	-0.027	22.500	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	110	GLY	0	0.041	0.029	27.360	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	111	HIS	1	0.867	0.929	27.709	-0.103	-0.103	0.000	0.000	0.000	0.000
81	A	112	LEU	0	0.047	0.020	27.782	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	113	GLU	-1	-0.878	-0.935	30.827	0.069	0.069	0.000	0.000	0.000	0.000
83	A	114	ARG	1	0.926	0.968	32.416	-0.085	-0.085	0.000	0.000	0.000	0.000
84	A	115	LEU	0	-0.022	0.004	33.117	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	116	ASP	-1	-0.823	-0.909	35.286	0.035	0.035	0.000	0.000	0.000	0.000
86	A	117	ALA	0	-0.040	-0.010	37.151	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	118	ALA	0	0.027	0.012	38.721	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	119	ALA	0	-0.010	0.003	39.723	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	120	LYS	1	0.888	0.942	39.782	-0.041	-0.041	0.000	0.000	0.000	0.000
90	A	121	ASP	-1	-0.916	-0.945	43.226	0.038	0.038	0.000	0.000	0.000	0.000
91	A	122	ARG	1	0.866	0.929	44.677	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	123	ASN	0	0.036	0.031	42.826	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	124	GLY	0	0.095	0.018	42.061	0.002	0.002	0.000	0.000	0.000	0.000
94	A	125	SER	0	-0.050	-0.014	41.431	0.002	0.002	0.000	0.000	0.000	0.000
95	A	126	GLN	0	0.036	-0.005	38.200	0.005	0.005	0.000	0.000	0.000	0.000
96	A	127	ALA	0	0.037	0.029	37.596	0.003	0.003	0.000	0.000	0.000	0.000
97	A	128	LYS	1	0.981	0.992	36.556	-0.035	-0.035	0.000	0.000	0.000	0.000
98	A	129	ILE	0	-0.011	-0.008	35.286	0.002	0.002	0.000	0.000	0.000	0.000
99	A	130	GLN	0	0.058	0.023	33.320	0.009	0.009	0.000	0.000	0.000	0.000
100	A	131	TYR	0	0.050	0.031	31.851	0.004	0.004	0.000	0.000	0.000	0.000
101	A	132	GLN	0	-0.017	-0.018	30.791	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	133	GLU	-1	-0.949	-0.972	29.570	0.091	0.091	0.000	0.000	0.000	0.000
103	A	134	ALA	0	-0.034	-0.026	27.596	0.008	0.008	0.000	0.000	0.000	0.000
104	A	135	LEU	0	0.011	-0.012	26.007	0.007	0.007	0.000	0.000	0.000	0.000
105	A	136	ALA	0	0.017	0.045	25.032	0.003	0.003	0.000	0.000	0.000	0.000
106	A	137	ASP	-1	-0.854	-0.945	22.882	0.145	0.145	0.000	0.000	0.000	0.000
107	A	138	PHE	0	-0.062	-0.052	21.111	0.013	0.013	0.000	0.000	0.000	0.000
108	A	139	ASP	-1	-0.765	-0.869	20.464	0.070	0.070	0.000	0.000	0.000	0.000
109	A	140	SER	0	-0.037	-0.008	19.134	0.011	0.011	0.000	0.000	0.000	0.000
110	A	141	PHE	0	-0.062	-0.041	16.720	0.032	0.032	0.000	0.000	0.000	0.000
111	A	142	LEU	0	0.004	-0.016	15.551	0.016	0.016	0.000	0.000	0.000	0.000
112	A	143	ASN	0	-0.016	-0.001	15.174	-0.023	-0.023	0.000	0.000	0.000	0.000
113	A	144	LEU	0	-0.064	-0.017	11.356	0.029	0.029	0.000	0.000	0.000	0.000
114	A	145	LEU	0	-0.068	-0.022	10.612	0.077	0.077	0.000	0.000	0.000	0.000
115	A	146	PRO	0	-0.012	0.000	6.680	-0.070	-0.070	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:32:THR)