FMO DATABASE

FMODB ID: 94N42

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	OptAll
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	-1040598.702511
FMO2-HF: Nuclear repulsion	990485.895793
FMO2-HF: Total energy	-50112.806718
FMO2-MP2: Total energy	-50257.164679

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.
-226.222	-217.402	23.303	-14.735	-17.388	0.142

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 : -0.753 / q_NPA : -0.900

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	0.035	0.011	3.314	-7.237	-4.854	0.049	-1.108	-1.324	0.006
4	A	92	LEU	0	-0.002	0.025	2.529	-9.501	-6.990	1.113	-1.400	-2.224	0.013
5	A	93	CYS	0	-0.051	-0.021	3.995	-8.533	-8.047	0.001	-0.203	-0.284	0.001
6	A	94	ALA	0	0.018	0.009	6.073	-4.431	-4.431	0.000	0.000	0.000	0.000
7	A	95	ASN	0	-0.017	-0.021	7.190	-5.317	-5.317	0.000	0.000	0.000	0.000
8	A	96	LEU	0	-0.006	0.005	8.030	-2.993	-2.993	0.000	0.000	0.000	0.000
9	A	97	MET	0	-0.026	-0.019	9.753	-3.334	-3.334	0.000	0.000	0.000	0.000
10	A	98	GLN	0	-0.037	-0.006	12.030	-1.783	-1.783	0.000	0.000	0.000	0.000
11	A	99	LEU	0	0.037	0.017	11.393	-1.270	-1.270	0.000	0.000	0.000	0.000
12	A	100	LEU	0	-0.037	-0.015	13.809	-1.438	-1.438	0.000	0.000	0.000	0.000
13	A	101	GLN	0	-0.010	-0.035	15.493	-2.194	-2.194	0.000	0.000	0.000	0.000
14	A	102	GLU	-1	-0.868	-0.916	17.372	16.142	16.142	0.000	0.000	0.000	0.000
15	A	103	SER	0	-0.055	-0.015	18.331	-0.854	-0.854	0.000	0.000	0.000	0.000
16	A	104	LEU	0	-0.014	-0.024	18.870	-0.952	-0.952	0.000	0.000	0.000	0.000
17	A	105	ALA	0	0.008	0.011	21.697	-0.836	-0.836	0.000	0.000	0.000	0.000
18	A	106	GLN	0	-0.035	-0.031	23.708	-1.063	-1.063	0.000	0.000	0.000	0.000
19	A	107	ALA	0	0.055	0.037	23.895	-0.142	-0.142	0.000	0.000	0.000	0.000
20	A	108	ARG	1	0.861	0.927	25.346	-11.819	-11.819	0.000	0.000	0.000	0.000
21	A	109	LEU	0	0.012	0.009	25.866	0.018	0.018	0.000	0.000	0.000	0.000
22	A	110	GLY	0	0.049	0.030	29.100	-0.385	-0.385	0.000	0.000	0.000	0.000
23	A	111	SER	0	-0.038	-0.016	31.471	-0.441	-0.441	0.000	0.000	0.000	0.000
24	A	112	ARG	1	0.999	0.980	29.904	-9.948	-9.948	0.000	0.000	0.000	0.000
25	A	113	ARG	1	0.850	0.926	32.267	-9.064	-9.064	0.000	0.000	0.000	0.000
26	A	114	PRO	0	-0.007	0.007	29.006	0.177	0.177	0.000	0.000	0.000	0.000
27	A	115	ALA	0	-0.013	-0.017	28.638	-0.479	-0.479	0.000	0.000	0.000	0.000
28	A	116	ARG	1	0.915	0.962	26.421	-10.165	-10.165	0.000	0.000	0.000	0.000
29	A	117	LEU	0	0.014	0.001	23.990	-0.218	-0.218	0.000	0.000	0.000	0.000
30	A	118	LEU	0	0.022	0.014	22.576	0.320	0.320	0.000	0.000	0.000	0.000
31	A	119	MET	0	0.012	0.018	15.507	-0.117	-0.117	0.000	0.000	0.000	0.000
32	A	120	PRO	0	0.031	0.020	20.823	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	121	SER	0	0.083	0.035	18.499	0.680	0.680	0.000	0.000	0.000	0.000
34	A	122	GLN	0	-0.017	-0.001	17.595	0.446	0.446	0.000	0.000	0.000	0.000
35	A	123	LEU	0	-0.007	0.001	17.291	0.691	0.691	0.000	0.000	0.000	0.000
36	A	124	VAL	0	0.032	0.012	13.917	0.963	0.963	0.000	0.000	0.000	0.000
37	A	125	SER	0	0.009	-0.004	13.120	1.655	1.655	0.000	0.000	0.000	0.000
38	A	126	GLN	0	-0.065	-0.034	12.641	0.506	0.506	0.000	0.000	0.000	0.000
39	A	127	VAL	0	0.016	0.006	12.322	0.864	0.864	0.000	0.000	0.000	0.000
40	A	128	GLY	0	0.093	0.033	9.400	1.637	1.637	0.000	0.000	0.000	0.000
41	A	129	LYS	1	0.955	0.979	7.976	-16.456	-16.456	0.000	0.000	0.000	0.000
42	A	130	GLU	-1	-0.795	-0.860	9.051	22.918	22.918	0.000	0.000	0.000	0.000
43	A	131	LEU	0	-0.003	-0.011	8.074	0.623	0.623	0.000	0.000	0.000	0.000
44	A	132	LEU	0	0.016	0.015	2.992	2.497	3.021	0.160	-0.180	-0.505	0.000
45	A	133	ARG	1	0.778	0.853	5.777	-19.339	-19.339	0.000	0.000	0.000	0.000
46	A	134	LEU	0	-0.042	-0.017	8.852	-0.788	-0.788	0.000	0.000	0.000	0.000
47	A	135	ALA	0	0.029	0.026	4.539	-1.648	-1.556	-0.001	-0.013	-0.079	0.000
48	A	136	TYR	0	-0.046	-0.052	2.280	2.696	4.365	2.807	-1.544	-2.932	-0.003
49	A	137	SER	0	-0.035	-0.021	6.185	-3.859	-3.859	0.000	0.000	0.000	0.000
50	A	138	GLU	-1	-0.800	-0.849	7.162	21.979	21.979	0.000	0.000	0.000	0.000
51	A	139	PRO	0	0.019	0.014	7.042	4.319	4.319	0.000	0.000	0.000	0.000
52	A	140	CYS	0	-0.036	-0.037	6.372	-0.689	-0.689	0.000	0.000	0.000	0.000
53	A	141	GLY	0	0.048	0.049	2.639	8.812	10.251	0.931	-1.155	-1.215	0.012
54	A	142	LEU	0	-0.030	-0.037	1.754	-28.636	-33.147	16.973	-6.886	-5.576	0.081
55	A	143	ARG	1	0.874	0.907	2.528	-76.451	-72.260	1.270	-2.219	-3.241	0.032
56	A	144	GLY	0	0.015	0.025	4.678	-10.485	-10.449	0.000	-0.027	-0.008	0.000
57	A	145	ALA	0	-0.016	0.003	7.200	-6.262	-6.262	0.000	0.000	0.000	0.000
58	A	146	LEU	0	-0.003	-0.005	8.860	-0.502	-0.502	0.000	0.000	0.000	0.000
59	A	147	LEU	0	0.006	0.004	10.899	-1.251	-1.251	0.000	0.000	0.000	0.000
60	A	148	ASP	-1	-0.786	-0.871	12.581	16.104	16.104	0.000	0.000	0.000	0.000
61	A	149	VAL	0	0.025	0.030	15.727	-0.378	-0.378	0.000	0.000	0.000	0.000
62	A	150	CYS	0	-0.016	-0.009	18.073	-1.093	-1.093	0.000	0.000	0.000	0.000
63	A	151	VAL	0	0.012	0.001	21.117	0.344	0.344	0.000	0.000	0.000	0.000
64	A	152	GLU	-1	-0.774	-0.856	23.896	12.079	12.079	0.000	0.000	0.000	0.000
65	A	153	GLN	0	0.009	-0.010	26.441	-0.191	-0.191	0.000	0.000	0.000	0.000
66	A	154	GLY	0	0.020	0.011	29.809	-0.313	-0.313	0.000	0.000	0.000	0.000
67	A	155	LYS	1	0.964	0.988	31.378	-8.468	-8.468	0.000	0.000	0.000	0.000
68	A	156	SER	0	-0.016	-0.004	31.230	-0.075	-0.075	0.000	0.000	0.000	0.000
69	A	157	CYS	0	-0.039	-0.017	25.083	0.344	0.344	0.000	0.000	0.000	0.000
70	A	158	HIS	0	0.011	0.015	26.608	-0.092	-0.092	0.000	0.000	0.000	0.000
71	A	159	SER	0	0.039	0.014	21.998	0.489	0.489	0.000	0.000	0.000	0.000
72	A	160	VAL	0	-0.055	-0.034	21.036	-0.662	-0.662	0.000	0.000	0.000	0.000
73	A	161	GLY	0	0.025	0.013	19.346	-0.289	-0.289	0.000	0.000	0.000	0.000
74	A	162	GLN	0	-0.070	-0.046	16.386	0.481	0.481	0.000	0.000	0.000	0.000
75	A	163	LEU	0	0.006	0.004	11.727	-0.808	-0.808	0.000	0.000	0.000	0.000
76	A	164	ALA	0	0.024	0.013	11.595	1.556	1.556	0.000	0.000	0.000	0.000
77	A	165	LEU	0	-0.041	-0.027	6.665	-1.364	-1.364	0.000	0.000	0.000	0.000
78	A	166	ASP	-1	-0.719	-0.813	6.593	42.128	42.128	0.000	0.000	0.000	0.000
79	A	167	PRO	0	-0.016	-0.013	8.617	-1.747	-1.747	0.000	0.000	0.000	0.000
80	A	168	SER	0	-0.088	-0.053	9.913	-1.902	-1.902	0.000	0.000	0.000	0.000
81	A	169	LEU	0	-0.041	-0.023	7.533	-0.274	-0.274	0.000	0.000	0.000	0.000
82	A	170	VAL	0	0.008	0.009	11.599	-0.958	-0.958	0.000	0.000	0.000	0.000
83	A	171	PRO	0	-0.040	-0.021	11.016	0.955	0.955	0.000	0.000	0.000	0.000
84	A	172	THR	0	0.029	0.007	10.424	-2.145	-2.145	0.000	0.000	0.000	0.000
85	A	173	PHE	0	-0.025	-0.016	6.230	-2.800	-2.800	0.000	0.000	0.000	0.000
86	A	174	GLN	0	-0.001	-0.001	11.823	0.753	0.753	0.000	0.000	0.000	0.000
87	A	175	LEU	0	-0.007	-0.016	8.400	-0.505	-0.505	0.000	0.000	0.000	0.000
88	A	176	THR	0	-0.006	-0.021	13.063	-0.045	-0.045	0.000	0.000	0.000	0.000
89	A	177	LEU	0	-0.023	-0.004	13.754	-0.251	-0.251	0.000	0.000	0.000	0.000
90	A	178	VAL	0	-0.005	-0.019	16.579	-0.744	-0.744	0.000	0.000	0.000	0.000
91	A	179	LEU	0	0.028	0.015	17.054	-0.197	-0.197	0.000	0.000	0.000	0.000
92	A	180	ARG	1	0.861	0.896	20.841	-13.068	-13.068	0.000	0.000	0.000	0.000
93	A	181	LEU	0	0.010	0.003	24.488	0.097	0.097	0.000	0.000	0.000	0.000
94	A	182	ASP	-1	-0.797	-0.879	27.348	9.380	9.380	0.000	0.000	0.000	0.000
95	A	183	SER	0	0.026	-0.001	30.619	-0.042	-0.042	0.000	0.000	0.000	0.000
96	A	184	ARG	1	0.872	0.919	33.414	-9.172	-9.172	0.000	0.000	0.000	0.000
97	A	185	LEU	0	-0.036	-0.009	30.214	-0.164	-0.164	0.000	0.000	0.000	0.000
98	A	186	TRP	0	0.030	-0.011	32.852	-0.201	-0.201	0.000	0.000	0.000	0.000
99	A	187	PRO	0	0.019	0.052	33.561	0.060	0.060	0.000	0.000	0.000	0.000
100	A	188	LYS	1	0.846	0.910	36.213	-8.404	-8.404	0.000	0.000	0.000	0.000
101	A	189	ILE	0	0.017	-0.002	39.421	0.143	0.143	0.000	0.000	0.000	0.000
102	A	190	GLN	0	0.064	0.045	38.319	0.053	0.053	0.000	0.000	0.000	0.000
103	A	191	GLY	0	0.031	0.025	41.401	-0.151	-0.151	0.000	0.000	0.000	0.000
104	A	192	LEU	0	-0.024	-0.023	42.918	0.193	0.193	0.000	0.000	0.000	0.000
105	A	193	PHE	0	0.040	0.013	45.114	-0.018	-0.018	0.000	0.000	0.000	0.000
106	A	194	SER	0	0.024	0.017	41.022	-0.083	-0.083	0.000	0.000	0.000	0.000
107	A	195	SER	0	-0.032	-0.019	42.388	0.078	0.078	0.000	0.000	0.000	0.000
108	A	196	ALA	0	0.037	0.033	43.224	0.046	0.046	0.000	0.000	0.000	0.000
109	A	197	ASN	0	-0.060	-0.026	41.443	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	198	SER	0	0.033	0.014	39.575	0.062	0.062	0.000	0.000	0.000	0.000
111	A	199	PRO	0	0.007	-0.005	34.922	0.076	0.076	0.000	0.000	0.000	0.000
112	A	205	SER	0	-0.003	0.016	33.657	0.002	0.002	0.000	0.000	0.000	0.000
113	A	206	GLN	0	0.065	0.035	33.030	0.314	0.314	0.000	0.000	0.000	0.000
114	A	207	SER	0	-0.010	0.004	27.884	0.085	0.085	0.000	0.000	0.000	0.000
115	A	208	LEU	0	-0.046	-0.021	28.199	-0.267	-0.267	0.000	0.000	0.000	0.000
116	A	209	THR	0	-0.015	-0.010	25.307	0.477	0.477	0.000	0.000	0.000	0.000
117	A	210	LEU	0	-0.007	0.001	21.097	-0.296	-0.296	0.000	0.000	0.000	0.000
118	A	211	SER	0	0.008	-0.008	24.532	-0.045	-0.045	0.000	0.000	0.000	0.000
119	A	212	THR	0	0.019	-0.002	21.496	0.497	0.497	0.000	0.000	0.000	0.000
120	A	213	GLY	0	-0.007	0.012	20.749	0.554	0.554	0.000	0.000	0.000	0.000
121	A	214	PHE	0	-0.052	-0.033	14.870	-0.209	-0.209	0.000	0.000	0.000	0.000
122	A	215	ARG	1	0.894	0.932	18.935	-13.985	-13.985	0.000	0.000	0.000	0.000
123	A	216	VAL	0	0.036	0.011	12.738	0.377	0.377	0.000	0.000	0.000	0.000
124	A	217	ILE	0	-0.038	-0.011	16.160	-0.647	-0.647	0.000	0.000	0.000	0.000
125	A	218	LYS	1	0.817	0.900	10.312	-27.198	-27.198	0.000	0.000	0.000	0.000
126	A	219	LYS	1	0.872	0.942	14.428	-18.964	-18.964	0.000	0.000	0.000	0.000
127	A	220	LYS	1	0.906	0.927	12.616	-22.010	-22.010	0.000	0.000	0.000	0.000
128	A	221	LEU	0	-0.047	-0.006	14.117	-1.171	-1.171	0.000	0.000	0.000	0.000
129	A	222	TYR	0	0.036	0.020	16.783	0.407	0.407	0.000	0.000	0.000	0.000

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