FMO DATABASE

FMODB ID: N1KMQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-914494.197513
FMO2-HF: Nuclear repulsion	869878.438008
FMO2-HF: Total energy	-44615.759505
FMO2-MP2: Total energy	-44747.926064

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.
-2.201	0.494	1.238	-1.193	-2.74	-0.002

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 : -0.002 / q_NPA : -0.006

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	0.024	0.001	3.840	-0.633	1.560	-0.009	-0.985	-1.199	0.002
4	A	35	PRO	0	0.070	0.018	5.646	-0.568	-0.484	-0.001	-0.005	-0.078	0.000
5	A	36	GLU	-1	-0.818	-0.891	8.823	-0.038	-0.038	0.000	0.000	0.000	0.000
6	A	37	LYS	1	0.855	0.945	6.721	0.991	0.991	0.000	0.000	0.000	0.000
7	A	38	ILE	0	0.043	0.007	7.002	-0.027	-0.027	0.000	0.000	0.000	0.000
8	A	39	ALA	0	0.012	0.009	9.781	0.052	0.052	0.000	0.000	0.000	0.000
9	A	40	GLN	0	-0.034	-0.023	11.836	-0.069	-0.069	0.000	0.000	0.000	0.000
10	A	41	LEU	0	-0.027	-0.013	8.596	0.030	0.030	0.000	0.000	0.000	0.000
11	A	42	GLN	0	0.028	0.005	13.020	0.039	0.039	0.000	0.000	0.000	0.000
12	A	43	VAL	0	-0.038	-0.014	15.627	0.037	0.037	0.000	0.000	0.000	0.000
13	A	44	TYR	0	-0.019	-0.008	15.313	0.043	0.043	0.000	0.000	0.000	0.000
14	A	45	VAL	0	0.025	0.006	14.512	0.025	0.025	0.000	0.000	0.000	0.000
15	A	46	ASN	0	0.011	0.021	17.689	0.030	0.030	0.000	0.000	0.000	0.000
16	A	47	PRO	0	0.009	0.008	20.811	0.017	0.017	0.000	0.000	0.000	0.000
17	A	48	ILE	0	-0.006	0.003	18.359	0.012	0.012	0.000	0.000	0.000	0.000
18	A	49	ALA	0	0.034	0.014	20.201	0.013	0.013	0.000	0.000	0.000	0.000
19	A	50	VAL	0	0.004	0.005	22.019	0.012	0.012	0.000	0.000	0.000	0.000
20	A	51	ALA	0	-0.008	-0.003	24.763	0.008	0.008	0.000	0.000	0.000	0.000
21	A	52	ARG	1	0.760	0.835	23.156	0.025	0.025	0.000	0.000	0.000	0.000
22	A	53	ASP	-1	-0.798	-0.876	25.433	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	54	GLY	0	-0.001	-0.005	27.606	0.005	0.005	0.000	0.000	0.000	0.000
24	A	55	MET	0	-0.051	-0.030	28.211	0.002	0.002	0.000	0.000	0.000	0.000
25	A	56	GLU	-1	-0.838	-0.897	28.796	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	57	LYS	1	0.809	0.888	30.002	0.020	0.020	0.000	0.000	0.000	0.000
27	A	58	ARG	1	0.918	0.956	33.429	0.026	0.026	0.000	0.000	0.000	0.000
28	A	59	LEU	0	-0.021	0.008	32.096	0.001	0.001	0.000	0.000	0.000	0.000
29	A	60	GLN	0	0.011	0.008	33.679	0.003	0.003	0.000	0.000	0.000	0.000
30	A	61	GLY	0	0.024	0.009	35.828	0.002	0.002	0.000	0.000	0.000	0.000
31	A	62	LEU	0	-0.019	-0.011	37.545	0.000	0.000	0.000	0.000	0.000	0.000
32	A	63	ILE	0	-0.003	-0.005	35.760	0.001	0.001	0.000	0.000	0.000	0.000
33	A	64	ALA	0	-0.048	-0.018	39.923	0.001	0.001	0.000	0.000	0.000	0.000
34	A	65	ASP	-1	-0.925	-0.962	41.852	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	66	GLN	0	-0.098	-0.050	43.588	0.000	0.000	0.000	0.000	0.000	0.000
36	A	67	ASN	0	0.001	0.009	42.927	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	68	TRP	0	0.032	0.009	40.550	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	69	VAL	0	0.028	0.015	42.084	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	70	ASP	-1	-0.811	-0.904	40.889	-0.025	-0.025	0.000	0.000	0.000	0.000
40	A	71	THR	0	-0.030	-0.027	37.436	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	72	GLN	0	-0.007	-0.004	37.175	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	73	THR	0	-0.032	-0.018	37.235	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	74	TYR	0	0.024	0.004	31.359	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	75	ILE	0	-0.002	-0.004	32.271	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	76	HIS	1	0.806	0.887	32.367	0.039	0.039	0.000	0.000	0.000	0.000
46	A	77	GLY	0	0.017	0.019	33.853	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	78	PRO	0	-0.049	-0.022	31.836	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	79	LEU	0	-0.027	-0.001	28.074	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	80	GLY	0	0.033	0.030	28.804	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	81	GLN	0	-0.019	-0.027	26.280	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	82	LEU	0	0.031	0.031	23.423	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	83	ARG	1	0.822	0.886	23.337	0.062	0.062	0.000	0.000	0.000	0.000
53	A	84	ARG	1	0.909	0.954	22.911	0.134	0.134	0.000	0.000	0.000	0.000
54	A	85	ASP	-1	-0.842	-0.928	21.064	-0.158	-0.158	0.000	0.000	0.000	0.000
55	A	86	MET	0	0.015	0.013	18.870	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	87	LEU	0	-0.009	-0.003	17.970	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	88	GLY	0	0.009	0.027	17.525	-0.028	-0.028	0.000	0.000	0.000	0.000
58	A	89	LEU	0	0.009	0.007	13.022	-0.059	-0.059	0.000	0.000	0.000	0.000
59	A	90	ALA	0	0.041	0.013	13.448	-0.075	-0.075	0.000	0.000	0.000	0.000
60	A	91	SER	0	-0.056	-0.056	13.037	-0.028	-0.028	0.000	0.000	0.000	0.000
61	A	92	SER	0	-0.085	-0.034	11.948	-0.049	-0.049	0.000	0.000	0.000	0.000
62	A	93	LEU	0	-0.019	-0.002	8.867	-0.238	-0.238	0.000	0.000	0.000	0.000
63	A	94	LEU	0	0.005	0.002	2.560	-0.291	-0.026	1.249	-0.183	-1.331	-0.004
64	A	95	PRO	0	0.023	-0.003	5.964	0.349	0.349	0.000	0.000	0.000	0.000
65	A	96	LYS	1	0.877	0.951	3.864	-2.214	-2.061	-0.001	-0.020	-0.132	0.000
66	A	97	ASP	-1	-0.752	-0.866	6.914	0.053	0.053	0.000	0.000	0.000	0.000
67	A	98	GLN	0	-0.025	-0.003	10.315	0.113	0.113	0.000	0.000	0.000	0.000
68	A	99	ASP	-1	-0.892	-0.936	12.396	-0.027	-0.027	0.000	0.000	0.000	0.000
69	A	100	LYS	1	0.980	0.987	13.960	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	101	ALA	0	0.044	0.026	13.525	0.004	0.004	0.000	0.000	0.000	0.000
71	A	102	LYS	1	0.919	0.940	14.896	0.258	0.258	0.000	0.000	0.000	0.000
72	A	103	THR	0	-0.062	-0.045	18.156	0.007	0.007	0.000	0.000	0.000	0.000
73	A	104	LEU	0	0.062	0.027	17.039	0.006	0.006	0.000	0.000	0.000	0.000
74	A	105	ALA	0	-0.006	0.006	19.449	0.004	0.004	0.000	0.000	0.000	0.000
75	A	106	LYS	1	0.916	0.963	21.201	0.074	0.074	0.000	0.000	0.000	0.000
76	A	107	GLU	-1	-0.915	-0.938	23.462	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	108	VAL	0	-0.018	0.007	22.872	0.004	0.004	0.000	0.000	0.000	0.000
78	A	109	PHE	0	-0.037	-0.030	22.370	0.002	0.002	0.000	0.000	0.000	0.000
79	A	110	GLY	0	0.053	0.037	27.353	0.003	0.003	0.000	0.000	0.000	0.000
80	A	111	HIS	1	0.835	0.928	27.445	0.021	0.021	0.000	0.000	0.000	0.000
81	A	112	LEU	0	0.034	0.011	27.759	0.002	0.002	0.000	0.000	0.000	0.000
82	A	113	GLU	-1	-0.848	-0.905	30.419	-0.051	-0.051	0.000	0.000	0.000	0.000
83	A	114	ARG	1	0.944	0.975	32.081	0.027	0.027	0.000	0.000	0.000	0.000
84	A	115	LEU	0	-0.010	0.014	33.330	0.003	0.003	0.000	0.000	0.000	0.000
85	A	116	ASP	-1	-0.799	-0.901	35.283	-0.035	-0.035	0.000	0.000	0.000	0.000
86	A	117	ALA	0	-0.021	-0.004	37.147	0.001	0.001	0.000	0.000	0.000	0.000
87	A	118	ALA	0	0.025	0.010	38.719	0.002	0.002	0.000	0.000	0.000	0.000
88	A	119	ALA	0	-0.013	0.001	39.722	0.002	0.002	0.000	0.000	0.000	0.000
89	A	120	LYS	1	0.814	0.902	38.660	0.034	0.034	0.000	0.000	0.000	0.000
90	A	121	ASP	-1	-0.920	-0.950	43.221	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	122	ARG	1	0.863	0.928	44.683	0.015	0.015	0.000	0.000	0.000	0.000
92	A	123	ASN	0	0.037	0.029	42.826	0.003	0.003	0.000	0.000	0.000	0.000
93	A	124	GLY	0	0.091	0.023	42.060	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	125	SER	0	-0.045	-0.016	41.431	0.001	0.001	0.000	0.000	0.000	0.000
95	A	126	GLN	0	0.042	0.004	38.022	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	127	ALA	0	0.032	0.028	37.594	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	128	LYS	1	0.971	0.986	36.556	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	129	ILE	0	-0.020	-0.008	35.331	0.000	0.000	0.000	0.000	0.000	0.000
99	A	130	GLN	0	0.035	-0.005	33.244	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	131	TYR	0	0.025	0.014	31.778	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	132	GLN	0	-0.009	-0.016	30.792	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	133	GLU	-1	-0.934	-0.964	29.571	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	134	ALA	0	-0.022	-0.020	27.586	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	135	LEU	0	0.017	-0.009	26.007	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	136	ALA	0	0.014	0.039	25.035	0.000	0.000	0.000	0.000	0.000	0.000
106	A	137	ASP	-1	-0.829	-0.926	22.878	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	138	PHE	0	-0.065	-0.046	21.200	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	139	ASP	-1	-0.767	-0.882	20.466	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	140	SER	0	-0.045	-0.012	19.144	0.008	0.008	0.000	0.000	0.000	0.000
110	A	141	PHE	0	-0.064	-0.042	16.953	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	142	LEU	0	0.005	-0.013	15.553	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	143	ASN	0	-0.021	-0.007	15.182	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	144	LEU	0	-0.073	-0.014	11.190	0.023	0.023	0.000	0.000	0.000	0.000
114	A	145	LEU	0	-0.075	-0.023	10.614	-0.031	-0.031	0.000	0.000	0.000	0.000
115	A	146	PRO	0	-0.009	0.001	6.762	0.069	0.069	0.000	0.000	0.000	0.000

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