FMO DATABASE

FMODB ID: N1QRQ

Calculation Name: 3LGO-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 3LGO

Chain ID: A

ChEMBL ID:
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UniProt ID: P38247

Base Structure: X-ray

Registration Date: 2023-06-20

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	143
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1211812.242318
FMO2-HF: Nuclear repulsion	1154126.560621
FMO2-HF: Total energy	-57685.681696
FMO2-MP2: Total energy	-57851.198848

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:4:LEU)

Summations of interaction energy for fragment #1(A:4:LEU)

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.
-8.182	-4.243	0.066	-1.666	-2.339	0.007

Interaction energy analysis for fragmet #1(A:4:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.002

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	6	SER	0	0.031	0.018	3.177	-4.910	-1.558	0.055	-1.533	-1.875	0.007
4	A	7	LYS	1	1.030	1.000	4.843	-1.130	-1.011	-0.001	-0.022	-0.096	0.000
5	A	8	ASN	0	-0.009	-0.009	7.383	-0.435	-0.435	0.000	0.000	0.000	0.000
6	A	9	VAL	0	0.032	0.012	3.622	-0.700	-0.232	0.012	-0.111	-0.368	0.000
7	A	10	LYS	1	0.879	0.965	6.457	-0.684	-0.684	0.000	0.000	0.000	0.000
8	A	11	GLY	0	0.064	0.020	8.746	-0.149	-0.149	0.000	0.000	0.000	0.000
9	A	12	PHE	0	-0.035	-0.002	9.272	-0.087	-0.087	0.000	0.000	0.000	0.000
10	A	13	LEU	0	0.013	0.007	7.524	-0.180	-0.180	0.000	0.000	0.000	0.000
11	A	14	GLU	-1	-0.881	-0.948	11.563	0.360	0.360	0.000	0.000	0.000	0.000
12	A	15	ASN	0	-0.041	-0.006	14.284	-0.140	-0.140	0.000	0.000	0.000	0.000
13	A	16	THR	0	-0.044	-0.057	13.756	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	17	LEU	0	-0.037	-0.004	15.589	-0.046	-0.046	0.000	0.000	0.000	0.000
15	A	18	LYS	1	0.850	0.930	17.938	-0.435	-0.435	0.000	0.000	0.000	0.000
16	A	19	PRO	0	0.047	0.030	20.976	0.002	0.002	0.000	0.000	0.000	0.000
17	A	20	TYR	0	-0.012	0.007	23.704	0.024	0.024	0.000	0.000	0.000	0.000
18	A	21	ASP	-1	-0.938	-0.967	25.388	0.195	0.195	0.000	0.000	0.000	0.000
19	A	22	LEU	0	-0.028	-0.016	28.503	0.003	0.003	0.000	0.000	0.000	0.000
20	A	23	HIS	0	0.002	-0.010	28.900	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	24	SER	0	-0.040	-0.026	33.923	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	25	VAL	0	-0.002	0.011	34.354	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	26	ASP	-1	-0.838	-0.903	37.628	0.076	0.076	0.000	0.000	0.000	0.000
24	A	27	PHE	0	-0.007	-0.021	34.129	0.002	0.002	0.000	0.000	0.000	0.000
25	A	28	LYS	1	0.828	0.922	40.400	-0.079	-0.079	0.000	0.000	0.000	0.000
26	A	29	THR	0	0.016	0.017	41.585	0.002	0.002	0.000	0.000	0.000	0.000
27	A	30	SER	0	0.010	0.006	43.004	0.000	0.000	0.000	0.000	0.000	0.000
28	A	31	SER	0	0.001	-0.010	44.523	0.000	0.000	0.000	0.000	0.000	0.000
29	A	32	LEU	0	-0.029	-0.019	48.019	0.000	0.000	0.000	0.000	0.000	0.000
30	A	33	GLN	0	-0.029	-0.010	47.369	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	34	SER	0	-0.009	-0.023	51.457	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	35	SER	0	-0.005	0.005	54.308	0.002	0.002	0.000	0.000	0.000	0.000
33	A	36	MET	0	-0.085	-0.053	56.831	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	37	ILE	0	0.074	0.049	59.801	0.001	0.001	0.000	0.000	0.000	0.000
35	A	38	ILE	0	-0.023	0.004	60.770	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	39	THR	0	0.039	0.021	64.366	0.000	0.000	0.000	0.000	0.000	0.000
37	A	40	ALA	0	0.097	0.042	64.976	0.000	0.000	0.000	0.000	0.000	0.000
38	A	41	THR	0	-0.057	-0.027	66.028	0.000	0.000	0.000	0.000	0.000	0.000
39	A	42	ASN	0	-0.014	-0.008	67.499	0.000	0.000	0.000	0.000	0.000	0.000
40	A	43	GLY	0	0.067	0.042	64.371	0.000	0.000	0.000	0.000	0.000	0.000
41	A	44	GLY	0	-0.066	-0.040	65.021	0.000	0.000	0.000	0.000	0.000	0.000
42	A	45	ILE	0	-0.041	-0.039	61.774	0.001	0.001	0.000	0.000	0.000	0.000
43	A	46	LEU	0	-0.025	0.011	65.247	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	47	SER	0	-0.022	-0.020	64.924	0.000	0.000	0.000	0.000	0.000	0.000
45	A	48	TYR	0	0.003	-0.010	60.186	0.000	0.000	0.000	0.000	0.000	0.000
46	A	49	ALA	0	0.004	0.013	58.442	0.000	0.000	0.000	0.000	0.000	0.000
47	A	50	THR	0	-0.033	-0.035	55.330	0.000	0.000	0.000	0.000	0.000	0.000
48	A	51	SER	0	0.052	0.024	51.489	0.000	0.000	0.000	0.000	0.000	0.000
49	A	52	ASN	0	-0.040	0.003	52.034	0.001	0.001	0.000	0.000	0.000	0.000
50	A	65	SER	0	0.036	0.008	57.406	0.000	0.000	0.000	0.000	0.000	0.000
51	A	66	VAL	0	0.076	0.020	58.625	0.000	0.000	0.000	0.000	0.000	0.000
52	A	67	ASN	0	-0.069	-0.036	60.644	0.000	0.000	0.000	0.000	0.000	0.000
53	A	68	ASN	0	0.089	0.030	53.452	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	69	LEU	0	0.013	0.019	56.065	0.000	0.000	0.000	0.000	0.000	0.000
55	A	70	LYS	1	0.970	0.983	58.197	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	71	MET	0	-0.020	0.002	57.439	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	72	MET	0	0.048	0.032	53.749	0.000	0.000	0.000	0.000	0.000	0.000
58	A	73	SER	0	-0.019	-0.011	57.163	0.001	0.001	0.000	0.000	0.000	0.000
59	A	74	LEU	0	-0.022	0.001	59.985	0.000	0.000	0.000	0.000	0.000	0.000
60	A	75	LEU	0	0.053	0.024	54.195	0.000	0.000	0.000	0.000	0.000	0.000
61	A	76	ILE	0	-0.013	-0.028	54.198	0.000	0.000	0.000	0.000	0.000	0.000
62	A	77	LYS	1	0.867	0.936	56.994	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	78	ASP	-1	-0.905	-0.945	59.664	0.016	0.016	0.000	0.000	0.000	0.000
64	A	79	LYS	1	0.876	0.912	52.562	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	80	TRP	0	-0.017	0.003	57.096	0.000	0.000	0.000	0.000	0.000	0.000
66	A	81	SER	0	-0.034	-0.011	58.805	0.000	0.000	0.000	0.000	0.000	0.000
67	A	82	GLU	-1	-0.910	-0.956	57.929	0.017	0.017	0.000	0.000	0.000	0.000
68	A	83	ASP	-1	-0.824	-0.927	54.917	0.024	0.024	0.000	0.000	0.000	0.000
69	A	84	GLU	-1	-0.950	-0.950	58.262	0.025	0.025	0.000	0.000	0.000	0.000
70	A	85	ASN	0	-0.137	-0.098	61.059	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	86	ASP	-1	-0.912	-0.950	59.686	0.015	0.015	0.000	0.000	0.000	0.000
72	A	87	THR	0	-0.103	-0.003	57.271	0.000	0.000	0.000	0.000	0.000	0.000
73	A	88	GLU	-1	-0.773	-0.873	52.313	0.020	0.020	0.000	0.000	0.000	0.000
74	A	89	GLU	-1	-0.894	-0.946	49.602	0.032	0.032	0.000	0.000	0.000	0.000
75	A	90	GLN	0	0.004	-0.053	50.566	0.000	0.000	0.000	0.000	0.000	0.000
76	A	91	HIS	0	0.028	0.048	53.489	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	92	SER	0	-0.127	-0.078	52.985	0.000	0.000	0.000	0.000	0.000	0.000
78	A	93	ASN	0	-0.112	-0.040	47.758	0.000	0.000	0.000	0.000	0.000	0.000
79	A	94	SER	0	0.010	0.005	48.997	0.003	0.003	0.000	0.000	0.000	0.000
80	A	95	CYS	0	-0.033	-0.001	50.179	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	96	TYR	0	-0.023	-0.019	47.666	0.003	0.003	0.000	0.000	0.000	0.000
82	A	97	PRO	0	-0.031	-0.021	54.036	0.000	0.000	0.000	0.000	0.000	0.000
83	A	98	VAL	0	-0.009	-0.002	56.469	0.002	0.002	0.000	0.000	0.000	0.000
84	A	99	GLU	-1	-0.880	-0.940	59.152	0.029	0.029	0.000	0.000	0.000	0.000
85	A	100	ILE	0	-0.012	0.001	59.545	0.001	0.001	0.000	0.000	0.000	0.000
86	A	101	ASP	-1	-0.801	-0.908	63.759	0.030	0.030	0.000	0.000	0.000	0.000
87	A	102	SER	0	-0.086	-0.051	66.799	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	103	PHE	0	0.000	0.023	67.020	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	104	LYS	1	0.825	0.887	61.587	-0.029	-0.029	0.000	0.000	0.000	0.000
90	A	105	THR	0	-0.007	0.002	60.030	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	106	LYS	1	0.926	0.970	58.427	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	107	ILE	0	0.011	0.007	53.447	0.000	0.000	0.000	0.000	0.000	0.000
93	A	108	TYR	0	-0.019	-0.049	53.415	0.001	0.001	0.000	0.000	0.000	0.000
94	A	109	THR	0	-0.052	-0.030	48.465	0.001	0.001	0.000	0.000	0.000	0.000
95	A	110	TYR	0	0.073	0.019	49.559	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	111	GLU	-1	-0.808	-0.886	43.749	0.041	0.041	0.000	0.000	0.000	0.000
97	A	112	MET	0	-0.029	-0.009	47.663	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	113	GLU	-1	-0.979	-0.995	47.463	0.022	0.022	0.000	0.000	0.000	0.000
99	A	114	ASP	-1	-0.944	-0.964	42.770	0.030	0.030	0.000	0.000	0.000	0.000
100	A	115	LEU	0	-0.010	0.009	44.452	0.003	0.003	0.000	0.000	0.000	0.000
101	A	116	HIS	1	0.701	0.894	41.559	-0.046	-0.046	0.000	0.000	0.000	0.000
102	A	117	THR	0	-0.033	-0.033	47.180	0.000	0.000	0.000	0.000	0.000	0.000
103	A	118	CYS	0	-0.033	-0.027	50.887	0.002	0.002	0.000	0.000	0.000	0.000
104	A	119	VAL	0	0.043	0.026	53.264	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	120	ALA	0	0.043	0.028	56.794	0.001	0.001	0.000	0.000	0.000	0.000
106	A	121	GLN	0	-0.016	0.000	59.071	0.000	0.000	0.000	0.000	0.000	0.000
107	A	122	ILE	0	-0.006	0.007	62.871	0.001	0.001	0.000	0.000	0.000	0.000
108	A	123	PRO	0	0.024	0.013	65.427	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	124	ASN	0	0.019	0.005	68.232	0.000	0.000	0.000	0.000	0.000	0.000
110	A	125	SER	0	-0.016	-0.022	69.239	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	126	ASP	-1	-0.891	-0.920	68.307	0.020	0.020	0.000	0.000	0.000	0.000
112	A	127	LEU	0	-0.063	-0.048	66.145	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	128	LEU	0	0.006	0.017	61.044	0.001	0.001	0.000	0.000	0.000	0.000
114	A	129	LEU	0	-0.017	-0.009	58.438	0.000	0.000	0.000	0.000	0.000	0.000
115	A	130	LEU	0	0.003	-0.009	55.098	0.000	0.000	0.000	0.000	0.000	0.000
116	A	131	PHE	0	-0.064	-0.019	52.268	0.001	0.001	0.000	0.000	0.000	0.000
117	A	132	ILE	0	0.067	0.028	50.647	0.000	0.000	0.000	0.000	0.000	0.000
118	A	133	ALA	0	-0.021	-0.028	47.026	0.001	0.001	0.000	0.000	0.000	0.000
119	A	134	GLU	-1	-0.760	-0.863	43.026	0.040	0.040	0.000	0.000	0.000	0.000
120	A	135	GLY	0	0.092	0.033	42.102	0.001	0.001	0.000	0.000	0.000	0.000
121	A	136	SER	0	-0.039	-0.040	39.263	0.002	0.002	0.000	0.000	0.000	0.000
122	A	137	PHE	0	-0.042	-0.013	40.445	0.005	0.005	0.000	0.000	0.000	0.000
123	A	138	PRO	0	0.018	-0.011	40.119	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	139	TYR	0	0.088	0.013	42.451	0.000	0.000	0.000	0.000	0.000	0.000
125	A	140	GLY	0	0.002	0.020	43.910	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	141	LEU	0	0.013	-0.010	42.683	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	142	LEU	0	-0.016	0.004	46.385	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	143	VAL	0	0.055	0.028	48.612	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	144	ILE	0	-0.032	-0.017	48.459	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	145	LYS	1	0.902	0.955	50.165	-0.047	-0.047	0.000	0.000	0.000	0.000
131	A	146	ILE	0	-0.004	-0.017	51.949	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	147	GLU	-1	-0.879	-0.942	54.114	0.042	0.042	0.000	0.000	0.000	0.000
133	A	148	ARG	1	0.935	0.969	50.919	-0.052	-0.052	0.000	0.000	0.000	0.000
134	A	149	ALA	0	-0.035	-0.006	56.413	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	150	MET	0	0.032	0.017	58.169	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	151	ARG	1	0.733	0.852	60.037	-0.035	-0.035	0.000	0.000	0.000	0.000
137	A	152	GLU	-1	-0.885	-0.951	60.486	0.035	0.035	0.000	0.000	0.000	0.000
138	A	153	LEU	0	-0.059	-0.027	62.148	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	154	THR	0	-0.049	-0.052	63.906	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	155	ASP	-1	-0.782	-0.849	64.272	0.033	0.033	0.000	0.000	0.000	0.000
141	A	156	LEU	0	-0.119	-0.039	65.090	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	157	PHE	0	-0.104	-0.053	67.095	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	158	GLY	0	0.000	0.014	70.417	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:LEU)