FMO DATABASE

FMODB ID: 3939L

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:

Apendix: None

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	129
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1038779.134633
FMO2-HF: Nuclear repulsion	988667.363665
FMO2-HF: Total energy	-50111.770968
FMO2-MP2: Total energy	-50256.247856

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.
-205.251	-195.371	16.55	-11.563	-14.864	0.088

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 : -0.799 / q_NPA : -0.902

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	0.026	0.001	3.816	-5.840	-4.117	-0.011	-0.700	-1.012	0.003
4	A	92	LEU	0	-0.009	0.014	2.823	-5.585	-4.153	0.322	-0.445	-1.308	0.001
5	A	93	CYS	0	-0.049	-0.014	3.894	-7.077	-6.560	0.001	-0.206	-0.312	0.001
6	A	94	ALA	0	0.014	0.010	5.374	-4.093	-4.008	-0.001	-0.003	-0.080	0.000
7	A	95	ASN	0	0.038	0.006	7.922	-3.750	-3.750	0.000	0.000	0.000	0.000
8	A	96	LEU	0	-0.008	0.013	7.462	-2.543	-2.543	0.000	0.000	0.000	0.000
9	A	97	MET	0	-0.021	-0.016	9.276	-3.074	-3.074	0.000	0.000	0.000	0.000
10	A	98	GLN	0	-0.048	-0.013	11.426	-1.477	-1.477	0.000	0.000	0.000	0.000
11	A	99	LEU	0	0.029	0.011	11.625	-1.251	-1.251	0.000	0.000	0.000	0.000
12	A	100	LEU	0	-0.039	-0.017	13.103	-1.331	-1.331	0.000	0.000	0.000	0.000
13	A	101	GLN	0	-0.014	-0.034	14.807	-2.265	-2.265	0.000	0.000	0.000	0.000
14	A	102	GLU	-1	-0.869	-0.922	17.296	15.588	15.588	0.000	0.000	0.000	0.000
15	A	103	SER	0	-0.050	-0.015	17.602	-1.114	-1.114	0.000	0.000	0.000	0.000
16	A	104	LEU	0	-0.021	-0.025	17.803	-0.867	-0.867	0.000	0.000	0.000	0.000
17	A	105	ALA	0	0.002	0.012	20.883	-0.803	-0.803	0.000	0.000	0.000	0.000
18	A	106	GLN	0	-0.045	-0.035	23.149	-1.022	-1.022	0.000	0.000	0.000	0.000
19	A	107	ALA	0	0.060	0.051	23.127	-0.040	-0.040	0.000	0.000	0.000	0.000
20	A	108	ARG	1	0.896	0.954	24.751	-11.253	-11.253	0.000	0.000	0.000	0.000
21	A	109	LEU	0	-0.003	0.002	24.857	0.188	0.188	0.000	0.000	0.000	0.000
22	A	110	GLY	0	0.060	0.033	28.328	-0.318	-0.318	0.000	0.000	0.000	0.000
23	A	111	SER	0	-0.031	-0.018	31.027	-0.383	-0.383	0.000	0.000	0.000	0.000
24	A	112	ARG	1	0.986	0.976	29.866	-9.619	-9.619	0.000	0.000	0.000	0.000
25	A	113	ARG	1	0.937	0.980	31.857	-8.674	-8.674	0.000	0.000	0.000	0.000
26	A	114	PRO	0	-0.016	-0.005	28.514	0.148	0.148	0.000	0.000	0.000	0.000
27	A	115	ALA	0	-0.014	-0.006	27.763	-0.388	-0.388	0.000	0.000	0.000	0.000
28	A	116	ARG	1	0.926	0.965	25.912	-10.028	-10.028	0.000	0.000	0.000	0.000
29	A	117	LEU	0	-0.020	-0.014	22.891	-0.289	-0.289	0.000	0.000	0.000	0.000
30	A	118	LEU	0	0.020	0.007	22.088	0.406	0.406	0.000	0.000	0.000	0.000
31	A	119	MET	0	0.033	0.025	14.603	-0.120	-0.120	0.000	0.000	0.000	0.000
32	A	120	PRO	0	0.012	0.010	19.937	-0.034	-0.034	0.000	0.000	0.000	0.000
33	A	121	SER	0	0.074	0.027	18.593	0.922	0.922	0.000	0.000	0.000	0.000
34	A	122	GLN	0	0.004	-0.001	17.241	0.373	0.373	0.000	0.000	0.000	0.000
35	A	123	LEU	0	-0.029	-0.008	16.797	0.735	0.735	0.000	0.000	0.000	0.000
36	A	124	VAL	0	0.048	0.020	13.125	1.005	1.005	0.000	0.000	0.000	0.000
37	A	125	SER	0	0.007	0.009	12.439	1.641	1.641	0.000	0.000	0.000	0.000
38	A	126	GLN	0	-0.047	-0.037	12.083	0.834	0.834	0.000	0.000	0.000	0.000
39	A	127	VAL	0	0.020	0.017	11.202	0.871	0.871	0.000	0.000	0.000	0.000
40	A	128	GLY	0	0.087	0.029	8.587	1.573	1.573	0.000	0.000	0.000	0.000
41	A	129	LYS	1	0.939	0.967	7.629	-16.570	-16.570	0.000	0.000	0.000	0.000
42	A	130	GLU	-1	-0.804	-0.889	8.754	23.083	23.083	0.000	0.000	0.000	0.000
43	A	131	LEU	0	-0.018	-0.011	7.155	0.747	0.747	0.000	0.000	0.000	0.000
44	A	132	LEU	0	0.025	0.010	2.564	2.590	2.830	1.151	-0.401	-0.990	0.002
45	A	133	ARG	1	0.806	0.896	5.480	-19.485	-19.485	0.000	0.000	0.000	0.000
46	A	134	LEU	0	-0.048	-0.029	8.353	-0.195	-0.195	0.000	0.000	0.000	0.000
47	A	135	ALA	0	0.038	0.022	4.572	-2.176	-2.107	-0.001	-0.014	-0.054	0.000
48	A	136	TYR	0	0.042	0.019	2.423	1.824	4.263	2.034	-1.485	-2.987	-0.015
49	A	137	SER	0	-0.092	-0.028	5.698	-3.989	-3.993	-0.001	-0.001	0.006	0.000
50	A	138	GLU	-1	-0.781	-0.877	7.015	22.523	22.523	0.000	0.000	0.000	0.000
51	A	139	PRO	0	0.045	0.021	6.718	5.107	5.107	0.000	0.000	0.000	0.000
52	A	140	CYS	0	-0.051	-0.028	6.341	-1.355	-1.355	0.000	0.000	0.000	0.000
53	A	141	GLY	0	0.060	0.045	2.663	9.362	11.357	0.855	-1.402	-1.447	0.015
54	A	142	LEU	0	-0.021	-0.042	1.815	-29.821	-31.160	12.076	-5.531	-5.206	0.067
55	A	143	ARG	1	0.884	0.924	3.081	-67.023	-64.307	0.126	-1.374	-1.469	0.014
56	A	144	GLY	0	0.002	0.019	5.444	-8.451	-8.444	-0.001	-0.001	-0.005	0.000
57	A	145	ALA	0	-0.016	-0.001	7.344	-5.127	-5.127	0.000	0.000	0.000	0.000
58	A	146	LEU	0	-0.009	-0.003	8.942	-0.792	-0.792	0.000	0.000	0.000	0.000
59	A	147	LEU	0	-0.030	-0.022	10.593	-0.557	-0.557	0.000	0.000	0.000	0.000
60	A	148	ASP	-1	-0.903	-0.959	12.422	15.292	15.292	0.000	0.000	0.000	0.000
61	A	149	VAL	0	0.022	0.018	14.849	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	150	CYS	0	0.005	0.004	17.340	-0.760	-0.760	0.000	0.000	0.000	0.000
63	A	151	VAL	0	0.003	-0.005	20.369	0.333	0.333	0.000	0.000	0.000	0.000
64	A	152	GLU	-1	-0.858	-0.943	22.951	11.737	11.737	0.000	0.000	0.000	0.000
65	A	153	GLN	0	-0.022	-0.023	25.605	-0.169	-0.169	0.000	0.000	0.000	0.000
66	A	154	GLY	0	0.004	0.001	28.958	-0.343	-0.343	0.000	0.000	0.000	0.000
67	A	155	LYS	1	0.987	0.995	30.339	-8.369	-8.369	0.000	0.000	0.000	0.000
68	A	156	SER	0	-0.036	-0.015	30.312	0.012	0.012	0.000	0.000	0.000	0.000
69	A	157	CYS	0	0.006	0.001	24.239	0.352	0.352	0.000	0.000	0.000	0.000
70	A	158	HIS	0	0.001	0.003	25.844	-0.033	-0.033	0.000	0.000	0.000	0.000
71	A	159	SER	0	0.023	0.017	22.023	0.372	0.372	0.000	0.000	0.000	0.000
72	A	160	VAL	0	-0.031	-0.021	19.895	-0.493	-0.493	0.000	0.000	0.000	0.000
73	A	161	GLY	0	0.009	-0.002	19.417	-0.337	-0.337	0.000	0.000	0.000	0.000
74	A	162	GLN	0	-0.012	-0.008	16.526	0.824	0.824	0.000	0.000	0.000	0.000
75	A	163	LEU	0	-0.001	0.001	12.027	-0.712	-0.712	0.000	0.000	0.000	0.000
76	A	164	ALA	0	0.025	0.021	12.412	1.362	1.362	0.000	0.000	0.000	0.000
77	A	165	LEU	0	-0.028	-0.022	6.618	-0.942	-0.942	0.000	0.000	0.000	0.000
78	A	166	ASP	-1	-0.749	-0.851	7.648	36.661	36.661	0.000	0.000	0.000	0.000
79	A	167	PRO	0	-0.010	-0.001	9.753	-1.269	-1.269	0.000	0.000	0.000	0.000
80	A	168	SER	0	-0.086	-0.047	11.112	-1.556	-1.556	0.000	0.000	0.000	0.000
81	A	169	LEU	0	-0.046	-0.022	7.836	0.018	0.018	0.000	0.000	0.000	0.000
82	A	170	VAL	0	0.010	0.008	12.019	-0.853	-0.853	0.000	0.000	0.000	0.000
83	A	171	PRO	0	-0.014	-0.009	11.442	1.263	1.263	0.000	0.000	0.000	0.000
84	A	172	THR	0	0.016	0.006	10.671	-1.803	-1.803	0.000	0.000	0.000	0.000
85	A	173	PHE	0	-0.031	-0.018	6.263	-2.700	-2.700	0.000	0.000	0.000	0.000
86	A	174	GLN	0	0.016	0.014	11.719	0.962	0.962	0.000	0.000	0.000	0.000
87	A	175	LEU	0	-0.017	-0.013	8.148	-0.602	-0.602	0.000	0.000	0.000	0.000
88	A	176	THR	0	0.021	0.005	12.666	-0.697	-0.697	0.000	0.000	0.000	0.000
89	A	177	LEU	0	-0.014	-0.001	13.209	-0.145	-0.145	0.000	0.000	0.000	0.000
90	A	178	VAL	0	-0.001	-0.011	15.639	-0.824	-0.824	0.000	0.000	0.000	0.000
91	A	179	LEU	0	0.040	0.015	16.617	-0.047	-0.047	0.000	0.000	0.000	0.000
92	A	180	ARG	1	0.896	0.949	20.235	-13.169	-13.169	0.000	0.000	0.000	0.000
93	A	181	LEU	0	0.016	0.009	23.861	0.134	0.134	0.000	0.000	0.000	0.000
94	A	182	ASP	-1	-0.821	-0.905	26.566	9.356	9.356	0.000	0.000	0.000	0.000
95	A	183	SER	0	0.062	0.024	29.705	-0.097	-0.097	0.000	0.000	0.000	0.000
96	A	184	ARG	1	0.872	0.932	32.460	-9.058	-9.058	0.000	0.000	0.000	0.000
97	A	185	LEU	0	-0.028	-0.017	28.973	-0.193	-0.193	0.000	0.000	0.000	0.000
98	A	186	TRP	0	0.085	0.062	32.123	-0.059	-0.059	0.000	0.000	0.000	0.000
99	A	187	PRO	0	-0.043	-0.034	32.738	-0.078	-0.078	0.000	0.000	0.000	0.000
100	A	188	LYS	1	0.765	0.913	35.407	-8.099	-8.099	0.000	0.000	0.000	0.000
101	A	189	ILE	0	0.077	0.007	38.248	0.099	0.099	0.000	0.000	0.000	0.000
102	A	190	GLN	0	0.026	0.017	38.287	0.054	0.054	0.000	0.000	0.000	0.000
103	A	191	GLY	0	0.037	0.027	40.317	-0.147	-0.147	0.000	0.000	0.000	0.000
104	A	192	LEU	0	-0.012	-0.024	42.395	0.164	0.164	0.000	0.000	0.000	0.000
105	A	193	PHE	0	0.002	0.001	44.656	0.001	0.001	0.000	0.000	0.000	0.000
106	A	194	SER	0	0.015	0.014	40.150	-0.092	-0.092	0.000	0.000	0.000	0.000
107	A	195	SER	0	0.030	0.011	41.855	0.140	0.140	0.000	0.000	0.000	0.000
108	A	196	ALA	0	-0.004	0.011	42.212	0.099	0.099	0.000	0.000	0.000	0.000
109	A	197	ASN	0	-0.057	-0.026	40.978	0.010	0.010	0.000	0.000	0.000	0.000
110	A	198	SER	0	0.027	0.011	39.589	0.077	0.077	0.000	0.000	0.000	0.000
111	A	199	PRO	0	0.002	-0.004	34.888	0.078	0.078	0.000	0.000	0.000	0.000
112	A	205	SER	0	0.016	0.007	32.874	-0.132	-0.132	0.000	0.000	0.000	0.000
113	A	206	GLN	0	0.049	0.022	32.896	0.172	0.172	0.000	0.000	0.000	0.000
114	A	207	SER	0	-0.047	-0.013	27.409	0.061	0.061	0.000	0.000	0.000	0.000
115	A	208	LEU	0	-0.033	-0.016	27.602	-0.267	-0.267	0.000	0.000	0.000	0.000
116	A	209	THR	0	-0.012	-0.002	24.135	0.426	0.426	0.000	0.000	0.000	0.000
117	A	210	LEU	0	-0.024	-0.010	20.436	-0.306	-0.306	0.000	0.000	0.000	0.000
118	A	211	SER	0	0.014	-0.001	23.797	0.077	0.077	0.000	0.000	0.000	0.000
119	A	212	THR	0	0.025	0.002	21.074	0.430	0.430	0.000	0.000	0.000	0.000
120	A	213	GLY	0	-0.024	-0.004	20.381	0.517	0.517	0.000	0.000	0.000	0.000
121	A	214	PHE	0	-0.031	-0.022	14.330	-0.029	-0.029	0.000	0.000	0.000	0.000
122	A	215	ARG	1	0.938	0.967	18.129	-14.071	-14.071	0.000	0.000	0.000	0.000
123	A	216	VAL	0	0.059	0.029	11.904	0.170	0.170	0.000	0.000	0.000	0.000
124	A	217	ILE	0	-0.037	-0.005	15.332	-0.401	-0.401	0.000	0.000	0.000	0.000
125	A	218	LYS	1	0.841	0.910	10.231	-27.050	-27.050	0.000	0.000	0.000	0.000
126	A	219	LYS	1	0.909	0.966	14.245	-17.978	-17.978	0.000	0.000	0.000	0.000
127	A	220	LYS	1	0.900	0.948	12.669	-22.159	-22.159	0.000	0.000	0.000	0.000
128	A	221	LEU	0	-0.059	-0.016	14.536	-1.408	-1.408	0.000	0.000	0.000	0.000
129	A	222	TYR	0	0.029	0.017	16.879	0.212	0.212	0.000	0.000	0.000	0.000

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