FMO DATABASE

FMODB ID: LZMZ9

Calculation Name: 3LQ9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LQ9

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NX09

Base Structure: X-ray

Registration Date: 2023-06-21

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	129
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1039096.171115
FMO2-HF: Nuclear repulsion	988983.868821
FMO2-HF: Total energy	-50112.302294
FMO2-MP2: Total energy	-50256.715711

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:89:ASP)

Summations of interaction energy for fragment #1(A:89:ASP)

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.
-211.145	-204.018	25	-14.208	-17.919	0.1

Interaction energy analysis for fragmet #1(A:89:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.789 / q_NPA : -0.909

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	91	HIS	0	0.018	0.001	3.816	-6.282	-4.519	-0.010	-0.721	-1.032	0.003
4	A	92	LEU	0	-0.013	0.012	2.796	-7.815	-5.322	0.556	-1.205	-1.844	0.011
5	A	93	CYS	0	-0.039	-0.013	3.793	-7.486	-6.942	0.001	-0.205	-0.340	0.001
6	A	94	ALA	0	0.011	0.009	5.383	-4.326	-4.247	-0.001	-0.003	-0.074	0.000
7	A	95	ASN	0	0.031	0.004	7.866	-4.648	-4.648	0.000	0.000	0.000	0.000
8	A	96	LEU	0	-0.001	0.016	7.525	-2.734	-2.734	0.000	0.000	0.000	0.000
9	A	97	MET	0	-0.024	-0.019	9.227	-3.304	-3.304	0.000	0.000	0.000	0.000
10	A	98	GLN	0	-0.047	-0.016	11.449	-1.766	-1.766	0.000	0.000	0.000	0.000
11	A	99	LEU	0	0.036	0.016	11.642	-1.288	-1.288	0.000	0.000	0.000	0.000
12	A	100	LEU	0	-0.038	-0.017	12.984	-1.440	-1.440	0.000	0.000	0.000	0.000
13	A	101	GLN	0	-0.011	-0.039	14.891	-2.132	-2.132	0.000	0.000	0.000	0.000
14	A	102	GLU	-1	-0.862	-0.910	17.322	15.913	15.913	0.000	0.000	0.000	0.000
15	A	103	SER	0	-0.060	-0.018	17.740	-0.780	-0.780	0.000	0.000	0.000	0.000
16	A	104	LEU	0	-0.028	-0.031	17.795	-0.896	-0.896	0.000	0.000	0.000	0.000
17	A	105	ALA	0	0.003	0.012	20.903	-0.828	-0.828	0.000	0.000	0.000	0.000
18	A	106	GLN	0	-0.049	-0.034	23.175	-1.085	-1.085	0.000	0.000	0.000	0.000
19	A	107	ALA	0	0.053	0.044	23.135	-0.025	-0.025	0.000	0.000	0.000	0.000
20	A	108	ARG	1	0.899	0.951	24.777	-11.543	-11.543	0.000	0.000	0.000	0.000
21	A	109	LEU	0	-0.005	0.001	24.690	0.185	0.185	0.000	0.000	0.000	0.000
22	A	110	GLY	0	0.060	0.031	28.349	-0.330	-0.330	0.000	0.000	0.000	0.000
23	A	111	SER	0	-0.036	-0.018	31.057	-0.383	-0.383	0.000	0.000	0.000	0.000
24	A	112	ARG	1	0.998	0.981	29.814	-9.770	-9.770	0.000	0.000	0.000	0.000
25	A	113	ARG	1	0.880	0.931	31.890	-8.832	-8.832	0.000	0.000	0.000	0.000
26	A	114	PRO	0	-0.017	0.000	28.596	0.143	0.143	0.000	0.000	0.000	0.000
27	A	115	ALA	0	-0.015	-0.013	27.787	-0.396	-0.396	0.000	0.000	0.000	0.000
28	A	116	ARG	1	0.919	0.964	25.824	-10.075	-10.075	0.000	0.000	0.000	0.000
29	A	117	LEU	0	-0.004	-0.006	22.905	-0.299	-0.299	0.000	0.000	0.000	0.000
30	A	118	LEU	0	0.014	0.006	22.092	0.422	0.422	0.000	0.000	0.000	0.000
31	A	119	MET	0	0.028	0.024	14.615	-0.134	-0.134	0.000	0.000	0.000	0.000
32	A	120	PRO	0	0.022	0.012	19.926	-0.028	-0.028	0.000	0.000	0.000	0.000
33	A	121	SER	0	0.081	0.034	18.406	0.619	0.619	0.000	0.000	0.000	0.000
34	A	122	GLN	0	-0.023	-0.018	17.214	0.453	0.453	0.000	0.000	0.000	0.000
35	A	123	LEU	0	-0.012	-0.001	16.764	0.712	0.712	0.000	0.000	0.000	0.000
36	A	124	VAL	0	0.042	0.019	13.177	0.988	0.988	0.000	0.000	0.000	0.000
37	A	125	SER	0	0.000	0.004	12.416	1.591	1.591	0.000	0.000	0.000	0.000
38	A	126	GLN	0	-0.045	-0.029	12.043	0.718	0.718	0.000	0.000	0.000	0.000
39	A	127	VAL	0	0.015	0.010	11.337	0.821	0.821	0.000	0.000	0.000	0.000
40	A	128	GLY	0	0.090	0.035	8.560	1.522	1.522	0.000	0.000	0.000	0.000
41	A	129	LYS	1	0.940	0.968	7.591	-16.505	-16.505	0.000	0.000	0.000	0.000
42	A	130	GLU	-1	-0.789	-0.859	9.021	22.809	22.809	0.000	0.000	0.000	0.000
43	A	131	LEU	0	-0.010	-0.008	7.174	0.592	0.592	0.000	0.000	0.000	0.000
44	A	132	LEU	0	0.020	0.007	2.726	2.376	2.753	0.795	-0.301	-0.871	0.000
45	A	133	ARG	1	0.780	0.857	5.689	-19.451	-19.451	0.000	0.000	0.000	0.000
46	A	134	LEU	0	-0.044	-0.024	8.509	-0.239	-0.239	0.000	0.000	0.000	0.000
47	A	135	ALA	0	0.028	0.025	4.682	-1.772	-1.703	-0.001	-0.008	-0.060	0.000
48	A	136	TYR	0	0.005	-0.005	2.043	1.532	1.514	6.889	-2.761	-4.110	-0.018
49	A	137	SER	0	-0.041	-0.010	6.083	-2.665	-2.665	0.000	0.000	0.000	0.000
50	A	138	GLU	-1	-0.796	-0.852	7.064	21.979	21.979	0.000	0.000	0.000	0.000
51	A	139	PRO	0	0.053	0.030	6.814	4.661	4.661	0.000	0.000	0.000	0.000
52	A	140	CYS	0	-0.055	-0.041	6.143	-1.087	-1.087	0.000	0.000	0.000	0.000
53	A	141	GLY	0	0.060	0.047	2.691	11.455	12.936	0.746	-1.038	-1.189	0.011
54	A	142	LEU	0	-0.021	-0.039	1.787	-27.290	-30.768	15.187	-6.062	-5.648	0.066
55	A	143	ARG	1	0.882	0.917	2.625	-73.484	-69.680	0.839	-1.895	-2.748	0.026
56	A	144	GLY	0	-0.005	0.016	4.970	-9.459	-9.446	-0.001	-0.009	-0.003	0.000
57	A	145	ALA	0	-0.013	0.000	7.190	-5.633	-5.633	0.000	0.000	0.000	0.000
58	A	146	LEU	0	-0.006	-0.003	8.794	-0.612	-0.612	0.000	0.000	0.000	0.000
59	A	147	LEU	0	-0.015	-0.015	10.341	-0.775	-0.775	0.000	0.000	0.000	0.000
60	A	148	ASP	-1	-0.816	-0.905	12.456	15.452	15.452	0.000	0.000	0.000	0.000
61	A	149	VAL	0	0.033	0.023	14.875	-0.079	-0.079	0.000	0.000	0.000	0.000
62	A	150	CYS	0	-0.020	-0.003	17.361	-1.015	-1.015	0.000	0.000	0.000	0.000
63	A	151	VAL	0	0.018	0.000	20.377	0.315	0.315	0.000	0.000	0.000	0.000
64	A	152	GLU	-1	-0.792	-0.901	22.960	12.007	12.007	0.000	0.000	0.000	0.000
65	A	153	GLN	0	-0.008	-0.014	25.606	-0.208	-0.208	0.000	0.000	0.000	0.000
66	A	154	GLY	0	0.016	0.006	28.961	-0.340	-0.340	0.000	0.000	0.000	0.000
67	A	155	LYS	1	0.982	0.988	30.335	-8.396	-8.396	0.000	0.000	0.000	0.000
68	A	156	SER	0	-0.033	-0.010	30.319	0.015	0.015	0.000	0.000	0.000	0.000
69	A	157	CYS	0	-0.011	-0.003	24.332	0.350	0.350	0.000	0.000	0.000	0.000
70	A	158	HIS	0	0.019	0.016	25.841	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	159	SER	0	0.024	0.013	21.972	0.467	0.467	0.000	0.000	0.000	0.000
72	A	160	VAL	0	-0.039	-0.027	19.962	-0.520	-0.520	0.000	0.000	0.000	0.000
73	A	161	GLY	0	0.020	0.006	19.453	-0.338	-0.338	0.000	0.000	0.000	0.000
74	A	162	GLN	0	-0.068	-0.045	16.545	0.573	0.573	0.000	0.000	0.000	0.000
75	A	163	LEU	0	0.006	0.007	12.270	-0.691	-0.691	0.000	0.000	0.000	0.000
76	A	164	ALA	0	0.024	0.020	12.157	1.405	1.405	0.000	0.000	0.000	0.000
77	A	165	LEU	0	-0.029	-0.021	6.534	-1.101	-1.101	0.000	0.000	0.000	0.000
78	A	166	ASP	-1	-0.737	-0.833	7.008	39.784	39.784	0.000	0.000	0.000	0.000
79	A	167	PRO	0	-0.011	-0.009	9.090	-1.417	-1.417	0.000	0.000	0.000	0.000
80	A	168	SER	0	-0.087	-0.046	10.473	-1.805	-1.805	0.000	0.000	0.000	0.000
81	A	169	LEU	0	-0.042	-0.017	7.567	-0.159	-0.159	0.000	0.000	0.000	0.000
82	A	170	VAL	0	0.007	0.003	11.626	-0.814	-0.814	0.000	0.000	0.000	0.000
83	A	171	PRO	0	-0.018	-0.011	11.205	1.167	1.167	0.000	0.000	0.000	0.000
84	A	172	THR	0	0.017	0.008	10.607	-1.931	-1.931	0.000	0.000	0.000	0.000
85	A	173	PHE	0	-0.027	-0.015	6.232	-2.817	-2.817	0.000	0.000	0.000	0.000
86	A	174	GLN	0	0.016	0.012	11.642	0.899	0.899	0.000	0.000	0.000	0.000
87	A	175	LEU	0	-0.018	-0.010	8.133	-0.695	-0.695	0.000	0.000	0.000	0.000
88	A	176	THR	0	-0.004	-0.016	12.679	-0.055	-0.055	0.000	0.000	0.000	0.000
89	A	177	LEU	0	-0.023	-0.005	13.090	-0.263	-0.263	0.000	0.000	0.000	0.000
90	A	178	VAL	0	-0.024	-0.025	15.642	-0.838	-0.838	0.000	0.000	0.000	0.000
91	A	179	LEU	0	0.042	0.018	16.527	-0.088	-0.088	0.000	0.000	0.000	0.000
92	A	180	ARG	1	0.855	0.915	20.231	-12.987	-12.987	0.000	0.000	0.000	0.000
93	A	181	LEU	0	0.013	0.004	23.854	0.146	0.146	0.000	0.000	0.000	0.000
94	A	182	ASP	-1	-0.803	-0.885	26.562	9.314	9.314	0.000	0.000	0.000	0.000
95	A	183	SER	0	0.058	0.022	29.696	-0.091	-0.091	0.000	0.000	0.000	0.000
96	A	184	ARG	1	0.870	0.918	32.456	-9.065	-9.065	0.000	0.000	0.000	0.000
97	A	185	LEU	0	-0.025	-0.016	29.157	-0.183	-0.183	0.000	0.000	0.000	0.000
98	A	186	TRP	0	0.086	0.061	32.141	-0.041	-0.041	0.000	0.000	0.000	0.000
99	A	187	PRO	0	-0.047	-0.034	32.772	-0.070	-0.070	0.000	0.000	0.000	0.000
100	A	188	LYS	1	0.768	0.911	35.417	-8.147	-8.147	0.000	0.000	0.000	0.000
101	A	189	ILE	0	0.078	0.012	38.263	0.097	0.097	0.000	0.000	0.000	0.000
102	A	190	GLN	0	0.062	0.048	37.743	0.090	0.090	0.000	0.000	0.000	0.000
103	A	191	GLY	0	0.036	0.025	40.337	-0.149	-0.149	0.000	0.000	0.000	0.000
104	A	192	LEU	0	-0.023	-0.025	42.421	0.168	0.168	0.000	0.000	0.000	0.000
105	A	193	PHE	0	0.005	0.001	44.684	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	194	SER	0	0.053	0.025	40.562	-0.083	-0.083	0.000	0.000	0.000	0.000
107	A	195	SER	0	-0.003	0.002	41.881	0.080	0.080	0.000	0.000	0.000	0.000
108	A	196	ALA	0	-0.001	0.010	42.238	0.106	0.106	0.000	0.000	0.000	0.000
109	A	197	ASN	0	-0.055	-0.024	40.987	-0.024	-0.024	0.000	0.000	0.000	0.000
110	A	198	SER	0	0.030	0.014	39.657	0.072	0.072	0.000	0.000	0.000	0.000
111	A	199	PRO	0	0.009	-0.002	34.851	0.079	0.079	0.000	0.000	0.000	0.000
112	A	205	SER	0	-0.001	0.013	33.099	-0.021	-0.021	0.000	0.000	0.000	0.000
113	A	206	GLN	0	0.063	0.030	32.936	0.185	0.185	0.000	0.000	0.000	0.000
114	A	207	SER	0	-0.030	-0.008	27.467	0.057	0.057	0.000	0.000	0.000	0.000
115	A	208	LEU	0	-0.030	-0.014	27.605	-0.277	-0.277	0.000	0.000	0.000	0.000
116	A	209	THR	0	-0.016	-0.005	24.265	0.432	0.432	0.000	0.000	0.000	0.000
117	A	210	LEU	0	-0.024	-0.009	20.413	-0.309	-0.309	0.000	0.000	0.000	0.000
118	A	211	SER	0	0.008	-0.009	23.783	0.014	0.014	0.000	0.000	0.000	0.000
119	A	212	THR	0	0.029	0.003	21.046	0.449	0.449	0.000	0.000	0.000	0.000
120	A	213	GLY	0	-0.014	0.005	20.353	0.518	0.518	0.000	0.000	0.000	0.000
121	A	214	PHE	0	-0.031	-0.025	14.209	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	215	ARG	1	0.898	0.952	18.130	-13.793	-13.793	0.000	0.000	0.000	0.000
123	A	216	VAL	0	0.043	0.020	11.879	0.214	0.214	0.000	0.000	0.000	0.000
124	A	217	ILE	0	-0.034	-0.005	15.319	-0.451	-0.451	0.000	0.000	0.000	0.000
125	A	218	LYS	1	0.828	0.901	10.303	-26.726	-26.726	0.000	0.000	0.000	0.000
126	A	219	LYS	1	0.885	0.952	14.404	-18.210	-18.210	0.000	0.000	0.000	0.000
127	A	220	LYS	1	0.873	0.913	12.395	-22.321	-22.321	0.000	0.000	0.000	0.000
128	A	221	LEU	0	-0.058	-0.016	14.368	-1.348	-1.348	0.000	0.000	0.000	0.000
129	A	222	TYR	0	0.032	0.017	16.824	0.387	0.387	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:89:ASP)