FMO DATABASE

FMODB ID: LNQQ9

Calculation Name: 1U6L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1U6L

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I3Z1

Base Structure: X-ray

Registration Date: 2023-09-22

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	137
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1134019.556625
FMO2-HF: Nuclear repulsion	1079474.345376
FMO2-HF: Total energy	-54545.211249
FMO2-MP2: Total energy	-54697.779348

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-3.145	-0.567	-0.004	-1.254	-1.32	0.005

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : -0.007

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	4	GLN	0	0.032	0.034	3.796	-3.344	-0.766	-0.004	-1.254	-1.320	0.005
4	A	5	ILE	0	0.000	-0.005	5.770	0.630	0.630	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.020	-0.016	9.412	-0.121	-0.121	0.000	0.000	0.000	0.000
6	A	7	PRO	0	-0.012	0.017	11.945	0.077	0.077	0.000	0.000	0.000	0.000
7	A	8	TYR	0	0.044	0.004	15.781	0.009	0.009	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.009	-0.012	17.538	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.006	-0.012	21.241	0.017	0.017	0.000	0.000	0.000	0.000
10	A	11	PHE	0	0.044	0.040	23.162	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	12	ASN	0	0.005	0.005	27.534	0.017	0.017	0.000	0.000	0.000	0.000
12	A	13	GLY	0	-0.019	-0.008	29.806	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	14	ASN	0	0.024	-0.001	30.358	0.005	0.005	0.000	0.000	0.000	0.000
14	A	15	CYS	0	0.035	0.036	24.039	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.979	0.987	26.137	-0.058	-0.058	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.882	-0.944	27.498	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.020	0.021	26.048	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	19	PHE	0	0.000	-0.017	18.915	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.060	-0.004	23.949	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	21	CYS	0	0.056	0.032	26.384	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	22	TYR	0	-0.038	-0.070	21.728	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	23	HIS	0	-0.044	-0.033	21.133	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	24	GLN	0	-0.050	-0.019	23.122	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	25	HIS	0	-0.036	-0.026	25.322	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.029	-0.014	19.145	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	27	GLY	0	-0.024	0.017	20.683	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	28	GLY	0	-0.005	-0.015	17.754	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	29	THR	0	0.025	0.011	16.530	0.015	0.015	0.000	0.000	0.000	0.000
29	A	30	LEU	0	0.019	0.018	17.290	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.939	-0.979	13.378	0.162	0.162	0.000	0.000	0.000	0.000
31	A	32	ALA	0	-0.020	-0.007	17.701	0.031	0.031	0.000	0.000	0.000	0.000
32	A	33	MET	0	-0.015	-0.013	19.878	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	34	LEU	0	0.034	0.027	21.844	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	35	PRO	0	0.016	-0.006	24.259	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	36	PHE	0	-0.016	-0.001	26.514	0.008	0.008	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.087	0.090	28.406	0.007	0.007	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.986	-0.979	28.162	0.099	0.099	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.069	-0.081	25.293	0.015	0.015	0.000	0.000	0.000	0.000
39	A	40	PRO	0	-0.045	-0.026	24.714	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.828	-0.927	27.773	0.104	0.104	0.000	0.000	0.000	0.000
41	A	42	CYS	0	-0.091	-0.074	23.277	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	43	GLY	0	-0.017	0.008	24.108	0.018	0.018	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.940	-0.972	26.348	0.120	0.120	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.048	-0.026	28.245	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	46	PRO	0	-0.008	0.001	30.945	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	47	ALA	0	-0.066	-0.030	32.983	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.873	-0.926	35.610	0.059	0.059	0.000	0.000	0.000	0.000
48	A	49	TRP	0	-0.030	-0.045	36.569	0.000	0.000	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.874	0.961	30.726	-0.063	-0.063	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.852	-0.915	31.434	0.079	0.079	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.794	0.908	29.736	-0.041	-0.041	0.000	0.000	0.000	0.000
52	A	53	ILE	0	-0.006	-0.017	23.714	0.005	0.005	0.000	0.000	0.000	0.000
53	A	54	MET	0	0.024	0.045	21.169	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	55	HIS	0	-0.035	-0.026	16.678	0.013	0.013	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.022	0.026	19.960	0.000	0.000	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.894	0.944	9.953	-0.097	-0.097	0.000	0.000	0.000	0.000
57	A	58	LEU	0	0.000	0.008	16.525	0.014	0.014	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.008	-0.009	11.798	-0.042	-0.042	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.038	0.004	13.462	0.039	0.039	0.000	0.000	0.000	0.000
60	A	61	GLY	0	-0.008	0.006	13.219	-0.083	-0.083	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.005	-0.004	8.044	0.079	0.079	0.000	0.000	0.000	0.000
62	A	63	PHE	0	-0.027	-0.013	8.750	-0.258	-0.258	0.000	0.000	0.000	0.000
63	A	64	ALA	0	0.013	-0.005	11.209	0.110	0.110	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.021	0.031	12.707	-0.022	-0.022	0.000	0.000	0.000	0.000
65	A	66	MET	0	-0.012	-0.009	13.410	0.033	0.033	0.000	0.000	0.000	0.000
66	A	67	ALA	0	-0.001	0.004	16.847	-0.023	-0.023	0.000	0.000	0.000	0.000
67	A	68	SER	0	0.010	0.016	20.434	0.020	0.020	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.781	-0.931	23.078	0.023	0.023	0.000	0.000	0.000	0.000
69	A	70	ASN	0	0.017	-0.021	26.917	0.016	0.016	0.000	0.000	0.000	0.000
70	A	71	HIS	0	0.026	0.017	25.134	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	72	PRO	0	-0.037	-0.019	29.512	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	73	ALA	0	0.002	0.012	31.768	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	74	TYR	0	-0.029	-0.009	28.553	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	75	PRO	0	-0.006	-0.001	31.795	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	76	TYR	0	-0.009	0.005	27.920	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.907	-0.969	30.465	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.015	0.006	29.475	0.003	0.003	0.000	0.000	0.000	0.000
78	A	79	ILE	0	0.015	0.016	24.586	0.002	0.002	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.903	0.920	26.834	0.024	0.024	0.000	0.000	0.000	0.000
80	A	81	GLY	0	-0.074	-0.022	25.728	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	82	CYS	0	-0.041	-0.015	21.601	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	83	SER	0	0.070	0.023	22.914	0.009	0.009	0.000	0.000	0.000	0.000
83	A	84	ILE	0	-0.054	-0.010	18.503	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	85	SER	0	0.007	-0.006	19.855	0.019	0.019	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.038	-0.028	19.139	-0.030	-0.030	0.000	0.000	0.000	0.000
86	A	87	ASN	0	-0.027	-0.019	18.657	0.016	0.016	0.000	0.000	0.000	0.000
87	A	88	VAL	0	0.011	0.021	19.419	-0.023	-0.023	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.902	-0.965	21.921	-0.195	-0.195	0.000	0.000	0.000	0.000
89	A	90	SER	0	0.079	0.016	23.544	0.017	0.017	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.962	0.966	27.257	0.109	0.109	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.002	0.016	30.149	0.005	0.005	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.832	-0.914	24.883	-0.119	-0.119	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.017	0.008	26.788	0.002	0.002	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.956	-0.993	27.683	-0.076	-0.076	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.817	0.911	25.079	0.112	0.112	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.019	-0.015	23.210	0.006	0.006	0.000	0.000	0.000	0.000
97	A	98	PHE	0	-0.022	-0.002	27.530	0.006	0.006	0.000	0.000	0.000	0.000
98	A	99	ASN	0	-0.052	-0.048	29.641	0.009	0.009	0.000	0.000	0.000	0.000
99	A	100	ALA	0	0.052	0.036	28.799	0.005	0.005	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.055	-0.032	24.807	0.006	0.006	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.005	0.011	29.082	0.006	0.006	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.955	-0.972	31.967	-0.042	-0.042	0.000	0.000	0.000	0.000
103	A	104	GLY	0	-0.031	-0.023	34.113	0.003	0.003	0.000	0.000	0.000	0.000
104	A	105	GLY	0	-0.046	-0.016	33.543	0.005	0.005	0.000	0.000	0.000	0.000
105	A	106	SER	0	-0.103	-0.052	33.718	0.001	0.001	0.000	0.000	0.000	0.000
106	A	107	VAL	0	0.089	0.032	33.554	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	108	GLN	0	-0.026	-0.017	32.224	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	109	MET	0	-0.054	-0.022	32.020	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	110	PRO	0	0.000	-0.021	33.069	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.029	0.031	30.580	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	112	GLY	0	-0.006	0.007	32.835	0.007	0.007	0.000	0.000	0.000	0.000
112	A	113	PRO	0	-0.035	-0.004	32.756	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	114	THR	0	0.029	0.024	30.259	0.006	0.006	0.000	0.000	0.000	0.000
114	A	115	PHE	0	-0.032	-0.041	30.601	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	116	TRP	0	-0.037	-0.004	26.497	0.007	0.007	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.006	-0.004	27.030	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.039	0.036	28.817	0.015	0.015	0.000	0.000	0.000	0.000
118	A	119	SER	0	-0.081	-0.062	29.176	0.014	0.014	0.000	0.000	0.000	0.000
119	A	120	PHE	0	-0.006	-0.009	25.732	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	121	GLY	0	0.068	0.035	28.398	0.012	0.012	0.000	0.000	0.000	0.000
121	A	122	MET	0	-0.042	-0.021	27.909	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	123	PHE	0	0.025	0.018	27.174	0.009	0.009	0.000	0.000	0.000	0.000
123	A	124	THR	0	-0.009	0.019	28.848	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.652	-0.772	27.044	-0.052	-0.052	0.000	0.000	0.000	0.000
125	A	126	ARG	1	0.896	0.950	30.263	0.027	0.027	0.000	0.000	0.000	0.000
126	A	127	PHE	0	-0.085	-0.056	28.355	0.008	0.008	0.000	0.000	0.000	0.000
127	A	128	GLY	0	-0.059	-0.029	29.281	0.005	0.005	0.000	0.000	0.000	0.000
128	A	129	VAL	0	0.015	-0.002	23.822	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	130	ALA	0	-0.011	-0.004	26.542	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	131	TRP	0	-0.012	-0.019	20.719	-0.021	-0.021	0.000	0.000	0.000	0.000
131	A	132	MET	0	-0.040	-0.018	23.649	0.005	0.005	0.000	0.000	0.000	0.000
132	A	133	VAL	0	0.029	0.038	23.817	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	134	ASN	0	0.001	-0.017	23.362	0.020	0.020	0.000	0.000	0.000	0.000
134	A	135	CYS	0	-0.012	-0.005	23.805	-0.020	-0.020	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.974	-0.982	23.399	-0.244	-0.244	0.000	0.000	0.000	0.000
136	A	137	GLN	0	-0.068	-0.030	23.132	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	138	ASP	-1	-0.881	-0.920	26.740	-0.137	-0.137	0.000	0.000	0.000	0.000

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Overview

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)