FMO DATABASE

FMODB ID: J3NZ9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-916448.205414
FMO2-HF: Nuclear repulsion	871832.016562
FMO2-HF: Total energy	-44616.188853
FMO2-MP2: Total energy	-44748.177834

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.
-1.376	0.168	3.177	-1.693	-3.028	-0.006

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 : 0.000 / q_NPA : -0.001

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	0.010	-0.006	3.871	-0.690	1.434	-0.012	-1.011	-1.101	0.002
4	A	35	PRO	0	0.067	0.019	5.774	-0.460	-0.460	0.000	0.000	0.000	0.000
5	A	36	GLU	-1	-0.804	-0.885	9.119	0.000	0.000	0.000	0.000	0.000	0.000
6	A	37	LYS	1	0.821	0.922	6.314	1.134	1.134	0.000	0.000	0.000	0.000
7	A	38	ILE	0	0.031	0.008	7.154	-0.085	-0.085	0.000	0.000	0.000	0.000
8	A	39	ALA	0	0.009	0.006	9.915	0.063	0.063	0.000	0.000	0.000	0.000
9	A	40	GLN	0	-0.007	-0.011	11.517	-0.085	-0.085	0.000	0.000	0.000	0.000
10	A	41	LEU	0	-0.029	-0.008	8.410	0.041	0.041	0.000	0.000	0.000	0.000
11	A	42	GLN	0	0.033	-0.005	12.899	0.045	0.045	0.000	0.000	0.000	0.000
12	A	43	VAL	0	-0.035	-0.012	15.406	0.049	0.049	0.000	0.000	0.000	0.000
13	A	44	TYR	0	-0.007	-0.005	14.808	0.060	0.060	0.000	0.000	0.000	0.000
14	A	45	VAL	0	0.012	0.001	14.626	0.031	0.031	0.000	0.000	0.000	0.000
15	A	46	ASN	0	0.000	0.023	17.852	0.032	0.032	0.000	0.000	0.000	0.000
16	A	47	PRO	0	0.004	0.010	20.951	0.019	0.019	0.000	0.000	0.000	0.000
17	A	48	ILE	0	-0.008	-0.005	18.446	0.015	0.015	0.000	0.000	0.000	0.000
18	A	49	ALA	0	0.036	0.019	20.337	0.015	0.015	0.000	0.000	0.000	0.000
19	A	50	VAL	0	0.001	0.002	22.156	0.015	0.015	0.000	0.000	0.000	0.000
20	A	51	ALA	0	-0.003	0.002	24.997	0.011	0.011	0.000	0.000	0.000	0.000
21	A	52	ARG	1	0.754	0.820	22.917	0.079	0.079	0.000	0.000	0.000	0.000
22	A	53	ASP	-1	-0.791	-0.869	25.348	-0.052	-0.052	0.000	0.000	0.000	0.000
23	A	54	GLY	0	-0.002	-0.005	27.541	0.008	0.008	0.000	0.000	0.000	0.000
24	A	55	MET	0	-0.044	-0.029	28.072	0.003	0.003	0.000	0.000	0.000	0.000
25	A	56	GLU	-1	-0.838	-0.894	28.573	-0.043	-0.043	0.000	0.000	0.000	0.000
26	A	57	LYS	1	0.814	0.881	29.899	0.058	0.058	0.000	0.000	0.000	0.000
27	A	58	ARG	1	0.859	0.927	33.496	0.049	0.049	0.000	0.000	0.000	0.000
28	A	59	LEU	0	-0.025	0.000	32.045	0.003	0.003	0.000	0.000	0.000	0.000
29	A	60	GLN	0	0.017	0.011	33.331	0.004	0.004	0.000	0.000	0.000	0.000
30	A	61	GLY	0	0.007	0.011	35.691	0.003	0.003	0.000	0.000	0.000	0.000
31	A	62	LEU	0	-0.025	-0.010	37.237	0.002	0.002	0.000	0.000	0.000	0.000
32	A	63	ILE	0	-0.030	-0.014	35.787	0.001	0.001	0.000	0.000	0.000	0.000
33	A	64	ALA	0	-0.033	-0.010	39.930	0.002	0.002	0.000	0.000	0.000	0.000
34	A	65	ASP	-1	-0.926	-0.970	42.100	-0.029	-0.029	0.000	0.000	0.000	0.000
35	A	66	GLN	0	-0.072	-0.037	43.516	0.001	0.001	0.000	0.000	0.000	0.000
36	A	67	ASN	0	0.037	0.031	42.873	0.000	0.000	0.000	0.000	0.000	0.000
37	A	68	TRP	0	0.039	0.012	40.358	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	69	VAL	0	0.026	0.026	42.353	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	70	ASP	-1	-0.770	-0.871	40.192	-0.044	-0.044	0.000	0.000	0.000	0.000
40	A	71	THR	0	-0.029	-0.029	37.481	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	72	GLN	0	-0.016	-0.017	36.875	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	73	THR	0	-0.048	-0.033	37.014	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	74	TYR	0	0.027	-0.006	31.418	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	75	ILE	0	-0.007	-0.003	32.153	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	76	HIS	1	0.791	0.879	32.227	0.060	0.060	0.000	0.000	0.000	0.000
46	A	77	GLY	0	0.043	0.032	33.870	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	78	PRO	0	-0.072	-0.030	31.614	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	79	LEU	0	0.013	0.021	28.126	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	80	GLY	0	0.000	0.017	28.338	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	81	GLN	0	0.003	-0.016	25.872	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	82	LEU	0	0.028	0.024	23.165	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	83	ARG	1	0.829	0.887	22.907	0.088	0.088	0.000	0.000	0.000	0.000
53	A	84	ARG	1	0.882	0.941	22.793	0.169	0.169	0.000	0.000	0.000	0.000
54	A	85	ASP	-1	-0.815	-0.908	20.513	-0.209	-0.209	0.000	0.000	0.000	0.000
55	A	86	MET	0	0.003	0.005	18.607	-0.032	-0.032	0.000	0.000	0.000	0.000
56	A	87	LEU	0	0.015	0.010	17.491	-0.031	-0.031	0.000	0.000	0.000	0.000
57	A	88	GLY	0	0.007	0.016	17.071	-0.031	-0.031	0.000	0.000	0.000	0.000
58	A	89	LEU	0	0.009	0.013	13.150	-0.069	-0.069	0.000	0.000	0.000	0.000
59	A	90	ALA	0	0.022	-0.002	12.886	-0.104	-0.104	0.000	0.000	0.000	0.000
60	A	91	SER	0	-0.073	-0.055	12.973	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	92	SER	0	-0.051	-0.022	11.668	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	93	LEU	0	-0.002	0.007	8.282	-0.241	-0.241	0.000	0.000	0.000	0.000
63	A	94	LEU	0	0.004	0.008	2.022	0.038	-0.647	3.190	-0.675	-1.830	-0.008
64	A	95	PRO	0	0.011	-0.012	6.073	0.380	0.380	0.000	0.000	0.000	0.000
65	A	96	LYS	1	0.892	0.954	4.518	-1.577	-1.472	-0.001	-0.007	-0.097	0.000
66	A	97	ASP	-1	-0.751	-0.857	6.482	-0.401	-0.401	0.000	0.000	0.000	0.000
67	A	98	GLN	0	-0.032	-0.006	9.608	0.165	0.165	0.000	0.000	0.000	0.000
68	A	99	ASP	-1	-0.796	-0.879	11.941	-0.065	-0.065	0.000	0.000	0.000	0.000
69	A	100	LYS	1	0.890	0.944	13.712	0.076	0.076	0.000	0.000	0.000	0.000
70	A	101	ALA	0	0.076	0.049	13.433	0.015	0.015	0.000	0.000	0.000	0.000
71	A	102	LYS	1	0.899	0.930	14.419	0.362	0.362	0.000	0.000	0.000	0.000
72	A	103	THR	0	-0.079	-0.077	17.655	0.019	0.019	0.000	0.000	0.000	0.000
73	A	104	LEU	0	0.045	0.034	17.192	0.012	0.012	0.000	0.000	0.000	0.000
74	A	105	ALA	0	0.000	0.001	19.307	0.008	0.008	0.000	0.000	0.000	0.000
75	A	106	LYS	1	0.866	0.943	21.046	0.123	0.123	0.000	0.000	0.000	0.000
76	A	107	GLU	-1	-0.880	-0.921	23.564	-0.061	-0.061	0.000	0.000	0.000	0.000
77	A	108	VAL	0	-0.041	-0.006	22.744	0.007	0.007	0.000	0.000	0.000	0.000
78	A	109	PHE	0	-0.027	-0.022	22.054	0.004	0.004	0.000	0.000	0.000	0.000
79	A	110	GLY	0	0.078	0.046	27.168	0.006	0.006	0.000	0.000	0.000	0.000
80	A	111	HIS	1	0.783	0.887	27.222	0.062	0.062	0.000	0.000	0.000	0.000
81	A	112	LEU	0	0.041	0.010	27.699	0.005	0.005	0.000	0.000	0.000	0.000
82	A	113	GLU	-1	-0.838	-0.898	29.783	-0.079	-0.079	0.000	0.000	0.000	0.000
83	A	114	ARG	1	0.938	0.968	31.425	0.055	0.055	0.000	0.000	0.000	0.000
84	A	115	LEU	0	-0.009	0.017	33.327	0.004	0.004	0.000	0.000	0.000	0.000
85	A	116	ASP	-1	-0.773	-0.882	35.256	-0.054	-0.054	0.000	0.000	0.000	0.000
86	A	117	ALA	0	-0.035	-0.014	37.024	0.002	0.002	0.000	0.000	0.000	0.000
87	A	118	ALA	0	0.020	0.009	38.757	0.003	0.003	0.000	0.000	0.000	0.000
88	A	119	ALA	0	-0.014	-0.010	39.589	0.003	0.003	0.000	0.000	0.000	0.000
89	A	120	LYS	1	0.807	0.910	38.559	0.053	0.053	0.000	0.000	0.000	0.000
90	A	121	ASP	-1	-0.918	-0.957	43.151	-0.033	-0.033	0.000	0.000	0.000	0.000
91	A	122	ARG	1	0.905	0.948	44.730	0.030	0.030	0.000	0.000	0.000	0.000
92	A	123	ASN	0	0.027	0.030	42.609	0.003	0.003	0.000	0.000	0.000	0.000
93	A	124	GLY	0	0.062	0.006	41.916	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	125	SER	0	-0.048	-0.008	41.166	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	126	GLN	0	0.063	0.017	37.732	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	127	ALA	0	0.013	0.014	37.332	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	128	LYS	1	0.979	0.987	36.363	0.020	0.020	0.000	0.000	0.000	0.000
98	A	129	ILE	0	-0.018	-0.006	35.223	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	130	GLN	0	0.050	0.005	33.001	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	131	TYR	0	0.014	0.001	31.514	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	132	GLN	0	-0.011	-0.015	30.620	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	133	GLU	-1	-0.923	-0.964	29.399	-0.037	-0.037	0.000	0.000	0.000	0.000
103	A	134	ALA	0	-0.023	-0.016	27.530	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	135	LEU	0	0.006	-0.007	25.903	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	136	ALA	0	0.019	0.033	24.764	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	137	ASP	-1	-0.808	-0.896	22.863	-0.062	-0.062	0.000	0.000	0.000	0.000
107	A	138	PHE	0	-0.054	-0.033	20.925	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	139	ASP	-1	-0.752	-0.865	20.387	-0.089	-0.089	0.000	0.000	0.000	0.000
109	A	140	SER	0	-0.050	-0.024	19.272	0.001	0.001	0.000	0.000	0.000	0.000
110	A	141	PHE	0	-0.059	-0.037	16.956	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	142	LEU	0	-0.012	-0.020	15.618	-0.036	-0.036	0.000	0.000	0.000	0.000
112	A	143	ASN	0	-0.047	-0.034	15.081	-0.017	-0.017	0.000	0.000	0.000	0.000
113	A	144	LEU	0	-0.057	-0.006	11.167	0.021	0.021	0.000	0.000	0.000	0.000
114	A	145	LEU	0	-0.030	0.001	10.427	-0.073	-0.073	0.000	0.000	0.000	0.000
115	A	146	PRO	0	-0.062	-0.029	6.567	0.056	0.056	0.000	0.000	0.000	0.000

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