FMO DATABASE

FMODB ID: LNLG9

Calculation Name: 3LWG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LWG

Chain ID: A

ChEMBL ID:

UniProt ID: D5MNX9

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	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	120
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-958193.091028
FMO2-HF: Nuclear repulsion	911430.597388
FMO2-HF: Total energy	-46762.49364
FMO2-MP2: Total energy	-46895.906743

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:10:GLU)

Summations of interaction energy for fragment #1(A:10:GLU)

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.
10.959	14.381	0.095	-1.486	-2.032	0.007

Interaction energy analysis for fragmet #1(A:10:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.919 / q_NPA : -0.967

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

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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	12	LEU	0	-0.024	-0.007	2.993	-9.462	-6.496	0.096	-1.397	-1.666	0.007
4	A	13	LEU	0	-0.081	-0.055	4.972	0.210	0.360	-0.001	-0.009	-0.140	0.000
5	A	14	VAL	0	-0.041	-0.021	7.589	-2.430	-2.430	0.000	0.000	0.000	0.000
6	A	15	CYS	0	-0.004	0.003	8.556	1.311	1.311	0.000	0.000	0.000	0.000
7	A	16	THR	0	0.033	0.020	7.865	-0.116	-0.116	0.000	0.000	0.000	0.000
8	A	17	ARG	1	0.920	0.950	9.852	-17.361	-17.361	0.000	0.000	0.000	0.000
9	A	18	LEU	0	-0.014	0.000	11.602	-1.278	-1.278	0.000	0.000	0.000	0.000
10	A	19	ASP	-1	-0.836	-0.926	11.797	19.800	19.800	0.000	0.000	0.000	0.000
11	A	20	GLN	0	0.063	0.022	7.878	-1.577	-1.577	0.000	0.000	0.000	0.000
12	A	21	ASN	0	0.028	0.033	13.056	-0.641	-0.641	0.000	0.000	0.000	0.000
13	A	22	LEU	0	-0.048	-0.030	16.015	-1.113	-1.113	0.000	0.000	0.000	0.000
14	A	23	CYS	0	-0.085	-0.034	14.967	-0.730	-0.730	0.000	0.000	0.000	0.000
15	A	24	ALA	0	0.012	-0.001	14.776	-0.940	-0.940	0.000	0.000	0.000	0.000
16	A	25	GLU	-1	-0.916	-0.944	11.849	22.992	22.992	0.000	0.000	0.000	0.000
17	A	26	LEU	0	-0.023	-0.016	5.633	-0.847	-0.847	0.000	0.000	0.000	0.000
18	A	27	ILE	0	-0.028	-0.004	9.082	1.207	1.207	0.000	0.000	0.000	0.000
19	A	28	SER	0	-0.023	-0.022	8.476	1.156	1.156	0.000	0.000	0.000	0.000
20	A	29	PHE	0	0.008	-0.008	3.866	-1.759	-1.453	0.000	-0.080	-0.226	0.000
21	A	30	GLY	0	0.033	0.024	8.756	1.580	1.580	0.000	0.000	0.000	0.000
22	A	31	SER	0	-0.053	-0.032	10.616	-1.457	-1.457	0.000	0.000	0.000	0.000
23	A	32	GLY	0	0.008	0.006	13.701	-0.956	-0.956	0.000	0.000	0.000	0.000
24	A	33	LYS	1	0.950	0.965	13.618	-17.660	-17.660	0.000	0.000	0.000	0.000
25	A	34	ALA	0	-0.005	-0.008	11.214	1.564	1.564	0.000	0.000	0.000	0.000
26	A	35	THR	0	0.010	0.016	11.744	-1.284	-1.284	0.000	0.000	0.000	0.000
27	A	36	VAL	0	-0.023	0.002	11.423	1.774	1.774	0.000	0.000	0.000	0.000
28	A	37	CYS	0	0.010	0.008	13.483	-1.388	-1.388	0.000	0.000	0.000	0.000
29	A	38	LEU	0	-0.010	0.005	15.938	0.640	0.640	0.000	0.000	0.000	0.000
30	A	39	THR	0	0.043	0.017	18.474	-0.579	-0.579	0.000	0.000	0.000	0.000
31	A	40	PRO	0	-0.020	0.004	20.552	0.250	0.250	0.000	0.000	0.000	0.000
32	A	41	LYS	1	0.913	0.924	17.694	-15.873	-15.873	0.000	0.000	0.000	0.000
33	A	42	GLU	-1	-0.852	-0.935	24.407	9.939	9.939	0.000	0.000	0.000	0.000
34	A	43	PHE	0	-0.055	-0.023	20.596	-0.191	-0.191	0.000	0.000	0.000	0.000
35	A	44	MET	0	-0.092	-0.026	19.900	-0.039	-0.039	0.000	0.000	0.000	0.000
36	A	45	LEU	0	-0.009	0.001	25.904	0.063	0.063	0.000	0.000	0.000	0.000
37	A	46	ALA	0	-0.091	-0.037	29.415	0.004	0.004	0.000	0.000	0.000	0.000
38	A	47	GLU	-1	-0.909	-0.951	31.842	8.067	8.067	0.000	0.000	0.000	0.000
39	A	48	ASP	-1	-0.958	-0.980	33.030	8.574	8.574	0.000	0.000	0.000	0.000
40	A	49	ASP	-1	-0.936	-0.972	33.436	8.576	8.576	0.000	0.000	0.000	0.000
41	A	50	VAL	0	-0.035	-0.015	31.065	0.089	0.089	0.000	0.000	0.000	0.000
42	A	51	VAL	0	-0.017	-0.006	24.737	0.115	0.115	0.000	0.000	0.000	0.000
43	A	52	HIS	0	0.040	0.018	26.733	-0.269	-0.269	0.000	0.000	0.000	0.000
44	A	53	ALA	0	0.052	0.006	26.268	0.428	0.428	0.000	0.000	0.000	0.000
45	A	54	GLY	0	-0.029	-0.009	25.173	0.317	0.317	0.000	0.000	0.000	0.000
46	A	55	PHE	0	0.033	0.008	21.094	0.465	0.465	0.000	0.000	0.000	0.000
47	A	56	ILE	0	0.015	0.027	21.154	0.629	0.629	0.000	0.000	0.000	0.000
48	A	57	VAL	0	0.023	-0.003	21.521	0.435	0.435	0.000	0.000	0.000	0.000
49	A	58	GLY	0	-0.004	0.017	19.862	0.427	0.427	0.000	0.000	0.000	0.000
50	A	59	ALA	0	0.058	0.023	16.930	0.860	0.860	0.000	0.000	0.000	0.000
51	A	60	ALA	0	-0.001	0.007	16.464	0.864	0.864	0.000	0.000	0.000	0.000
52	A	61	SER	0	-0.025	-0.038	17.611	0.207	0.207	0.000	0.000	0.000	0.000
53	A	62	PHE	0	0.000	-0.015	9.280	0.496	0.496	0.000	0.000	0.000	0.000
54	A	63	ALA	0	0.063	0.032	12.968	1.140	1.140	0.000	0.000	0.000	0.000
55	A	64	ALA	0	0.006	-0.009	13.801	0.509	0.509	0.000	0.000	0.000	0.000
56	A	65	LEU	0	0.004	-0.016	13.367	0.113	0.113	0.000	0.000	0.000	0.000
57	A	66	CYS	0	-0.051	-0.015	9.480	1.465	1.465	0.000	0.000	0.000	0.000
58	A	67	ALA	0	-0.012	0.010	10.687	0.894	0.894	0.000	0.000	0.000	0.000
59	A	68	LEU	0	-0.059	-0.033	13.285	-0.071	-0.071	0.000	0.000	0.000	0.000
60	A	69	ASN	0	0.008	0.021	7.381	0.558	0.558	0.000	0.000	0.000	0.000
61	A	70	LYS	1	0.954	0.980	11.039	-17.190	-17.190	0.000	0.000	0.000	0.000
62	A	71	LYS	1	1.017	1.007	11.629	-19.130	-19.130	0.000	0.000	0.000	0.000
63	A	72	ASN	0	-0.064	-0.032	12.833	-0.592	-0.592	0.000	0.000	0.000	0.000
64	A	73	SER	0	0.038	0.004	14.242	-0.874	-0.874	0.000	0.000	0.000	0.000
65	A	74	LEU	0	-0.011	-0.006	16.830	0.303	0.303	0.000	0.000	0.000	0.000
66	A	75	ILE	0	0.024	0.018	18.114	-0.220	-0.220	0.000	0.000	0.000	0.000
67	A	76	SER	0	-0.072	-0.044	20.997	-0.052	-0.052	0.000	0.000	0.000	0.000
68	A	77	SER	0	-0.045	-0.022	24.516	-0.421	-0.421	0.000	0.000	0.000	0.000
69	A	78	MET	0	0.028	0.013	22.990	0.457	0.457	0.000	0.000	0.000	0.000
70	A	79	LYS	1	0.944	0.989	26.325	-9.559	-9.559	0.000	0.000	0.000	0.000
71	A	80	VAL	0	-0.005	-0.009	26.117	0.234	0.234	0.000	0.000	0.000	0.000
72	A	81	ASN	0	-0.081	-0.038	28.040	-0.438	-0.438	0.000	0.000	0.000	0.000
73	A	82	LEU	0	-0.001	-0.011	27.039	0.373	0.373	0.000	0.000	0.000	0.000
74	A	83	LEU	0	-0.048	-0.026	28.892	-0.304	-0.304	0.000	0.000	0.000	0.000
75	A	84	ALA	0	0.014	0.006	30.300	-0.306	-0.306	0.000	0.000	0.000	0.000
76	A	85	PRO	0	0.007	0.015	30.080	0.292	0.292	0.000	0.000	0.000	0.000
77	A	86	ILE	0	-0.001	0.007	24.953	0.151	0.151	0.000	0.000	0.000	0.000
78	A	87	GLU	-1	-0.898	-0.956	28.452	9.150	9.150	0.000	0.000	0.000	0.000
79	A	88	ILE	0	-0.036	-0.027	26.470	0.562	0.562	0.000	0.000	0.000	0.000
80	A	89	LYS	1	0.846	0.904	23.771	-11.948	-11.948	0.000	0.000	0.000	0.000
81	A	90	GLN	0	0.094	0.090	25.645	0.133	0.133	0.000	0.000	0.000	0.000
82	A	91	GLU	-1	-0.965	-0.992	20.535	14.393	14.393	0.000	0.000	0.000	0.000
83	A	92	ILE	0	-0.032	-0.013	21.111	-0.342	-0.342	0.000	0.000	0.000	0.000
84	A	93	TYR	0	0.028	0.012	16.666	1.168	1.168	0.000	0.000	0.000	0.000
85	A	94	PHE	0	0.016	-0.001	17.069	-0.774	-0.774	0.000	0.000	0.000	0.000
86	A	95	ASN	0	0.037	0.030	16.212	2.044	2.044	0.000	0.000	0.000	0.000
87	A	96	ALA	0	0.004	0.000	15.344	-0.810	-0.810	0.000	0.000	0.000	0.000
88	A	97	THR	0	-0.006	-0.018	16.517	0.780	0.780	0.000	0.000	0.000	0.000
89	A	98	ILE	0	-0.046	-0.016	16.357	-0.550	-0.550	0.000	0.000	0.000	0.000
90	A	99	THR	0	-0.017	-0.010	19.695	-0.173	-0.173	0.000	0.000	0.000	0.000
91	A	100	HIS	0	0.000	-0.005	23.170	-0.207	-0.207	0.000	0.000	0.000	0.000
92	A	101	THR	0	0.038	0.001	20.583	0.426	0.426	0.000	0.000	0.000	0.000
93	A	102	SER	0	-0.024	0.003	23.210	-0.363	-0.363	0.000	0.000	0.000	0.000
94	A	103	SER	0	-0.021	-0.011	20.440	-0.032	-0.032	0.000	0.000	0.000	0.000
95	A	104	LYS	1	0.942	0.963	20.519	-10.082	-10.082	0.000	0.000	0.000	0.000
96	A	105	LYS	1	0.936	0.983	22.623	-10.086	-10.086	0.000	0.000	0.000	0.000
97	A	106	SER	0	0.001	0.011	20.409	-0.042	-0.042	0.000	0.000	0.000	0.000
98	A	107	THR	0	-0.010	0.002	22.478	-0.230	-0.230	0.000	0.000	0.000	0.000
99	A	108	ILE	0	-0.008	0.014	17.625	0.233	0.233	0.000	0.000	0.000	0.000
100	A	109	ARG	1	0.941	0.974	20.785	-10.862	-10.862	0.000	0.000	0.000	0.000
101	A	110	VAL	0	-0.033	-0.020	18.671	0.628	0.628	0.000	0.000	0.000	0.000
102	A	111	GLU	-1	-0.919	-0.965	20.870	10.629	10.629	0.000	0.000	0.000	0.000
103	A	112	GLY	0	-0.002	-0.004	20.917	0.694	0.694	0.000	0.000	0.000	0.000
104	A	113	GLU	-1	-0.917	-0.956	22.067	11.508	11.508	0.000	0.000	0.000	0.000
105	A	114	PHE	0	0.034	0.009	22.941	0.521	0.521	0.000	0.000	0.000	0.000
106	A	115	MET	0	-0.033	-0.027	24.948	-0.237	-0.237	0.000	0.000	0.000	0.000
107	A	116	GLU	-1	-0.904	-0.951	24.676	11.604	11.604	0.000	0.000	0.000	0.000
108	A	117	ILE	0	-0.052	-0.008	26.225	-0.332	-0.332	0.000	0.000	0.000	0.000
109	A	118	LYS	1	0.890	0.956	26.292	-10.087	-10.087	0.000	0.000	0.000	0.000
110	A	119	VAL	0	0.032	0.006	25.534	-0.330	-0.330	0.000	0.000	0.000	0.000
111	A	120	PHE	0	-0.015	-0.012	22.640	-0.087	-0.087	0.000	0.000	0.000	0.000
112	A	121	GLU	-1	-0.855	-0.927	25.153	9.930	9.930	0.000	0.000	0.000	0.000
113	A	122	GLY	0	0.020	0.006	24.603	-0.336	-0.336	0.000	0.000	0.000	0.000
114	A	123	ASP	-1	-0.894	-0.930	23.944	11.205	11.205	0.000	0.000	0.000	0.000
115	A	124	PHE	0	-0.004	-0.012	20.808	-0.198	-0.198	0.000	0.000	0.000	0.000
116	A	125	GLU	-1	-0.856	-0.920	22.481	10.669	10.669	0.000	0.000	0.000	0.000
117	A	126	ILE	0	0.003	-0.007	17.061	0.246	0.246	0.000	0.000	0.000	0.000
118	A	127	LEU	0	-0.032	-0.016	21.034	-0.294	-0.294	0.000	0.000	0.000	0.000
119	A	128	VAL	0	0.009	-0.009	17.311	0.701	0.701	0.000	0.000	0.000	0.000
120	A	129	PHE	0	-0.044	-0.014	18.950	-0.284	-0.284	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:GLU)