FMO DATABASE

FMODB ID: KR6Q3

Calculation Name: 1LQ1-C-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1LQ1

Chain ID: C

ChEMBL ID:

UniProt ID: P06534

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	118
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-956404.510618
FMO2-HF: Nuclear repulsion	911253.386869
FMO2-HF: Total energy	-45151.12375
FMO2-MP2: Total energy	-45284.340226

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(C:150:ACE )

Summations of interaction energy for fragment #1(C:150:ACE )

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.
-0.208	0.547	-0.004	-0.324	-0.426	0

Interaction energy analysis for fragmet #1(C:150:ACE )

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 : 0.009

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].
3	C	152	ASN	0	0.026	0.039	3.904	0.639	1.394	-0.004	-0.324	-0.426
4	C	153	LEU	0	0.073	0.026	6.578	0.108	0.108	0.000	0.000	0.000
5	C	154	ASP	-1	-0.863	-0.909	9.088	-0.195	-0.195	0.000	0.000	0.000
6	C	155	ALA	0	0.005	0.026	9.596	0.063	0.063	0.000	0.000	0.000
7	C	156	SER	0	-0.012	0.002	8.285	0.054	0.054	0.000	0.000	0.000
8	C	157	ILE	0	0.022	-0.005	10.964	0.067	0.067	0.000	0.000	0.000
9	C	158	THR	0	-0.062	-0.053	14.037	0.057	0.057	0.000	0.000	0.000
10	C	159	SER	0	-0.017	-0.011	13.648	0.036	0.036	0.000	0.000	0.000
11	C	160	ILE	0	0.044	0.040	14.564	0.024	0.024	0.000	0.000	0.000
12	C	161	ILE	0	-0.019	-0.013	17.093	0.027	0.027	0.000	0.000	0.000
13	C	162	HIS	0	-0.020	-0.019	17.477	0.016	0.016	0.000	0.000	0.000
14	C	163	GLU	-1	-0.797	-0.900	17.014	-0.135	-0.135	0.000	0.000	0.000
15	C	164	ILE	0	-0.069	-0.031	20.913	0.010	0.010	0.000	0.000	0.000
16	C	165	GLY	0	0.045	0.026	23.139	0.011	0.011	0.000	0.000	0.000
17	C	166	VAL	0	-0.071	-0.031	23.262	0.006	0.006	0.000	0.000	0.000
18	C	167	PRO	0	-0.049	-0.021	24.008	0.000	0.000	0.000	0.000	0.000
19	C	168	ALA	0	0.084	-0.002	23.038	-0.005	-0.005	0.000	0.000	0.000
20	C	169	HIS	0	0.003	0.017	24.507	-0.002	-0.002	0.000	0.000	0.000
21	C	170	ILE	0	-0.025	0.005	27.306	0.003	0.003	0.000	0.000	0.000
22	C	171	LYS	1	0.973	0.962	26.684	0.053	0.053	0.000	0.000	0.000
23	C	172	GLY	0	0.037	0.017	25.909	-0.007	-0.007	0.000	0.000	0.000
24	C	173	TYR	0	0.000	0.026	19.689	-0.012	-0.012	0.000	0.000	0.000
25	C	174	LEU	0	-0.025	-0.019	21.422	-0.015	-0.015	0.000	0.000	0.000
26	C	175	TYR	0	-0.007	-0.004	21.176	-0.010	-0.010	0.000	0.000	0.000
27	C	176	LEU	0	0.039	0.026	21.549	-0.012	-0.012	0.000	0.000	0.000
28	C	177	ARG	1	0.928	0.971	15.641	0.140	0.140	0.000	0.000	0.000
29	C	178	GLU	-1	-0.826	-0.919	17.312	-0.239	-0.239	0.000	0.000	0.000
30	C	179	ALA	0	-0.024	-0.019	18.417	-0.020	-0.020	0.000	0.000	0.000
31	C	180	ILE	0	-0.003	0.004	15.627	-0.013	-0.013	0.000	0.000	0.000
32	C	181	SER	0	0.007	0.008	13.905	-0.064	-0.064	0.000	0.000	0.000
33	C	182	MET	0	0.004	-0.004	14.777	-0.046	-0.046	0.000	0.000	0.000
34	C	183	VAL	0	0.019	0.011	17.237	-0.008	-0.008	0.000	0.000	0.000
35	C	184	TYR	0	-0.045	-0.011	9.411	-0.073	-0.073	0.000	0.000	0.000
36	C	185	ASN	0	-0.041	-0.033	11.524	-0.112	-0.112	0.000	0.000	0.000
37	C	186	ASP	-1	-0.822	-0.902	14.208	-0.204	-0.204	0.000	0.000	0.000
38	C	187	ILE	0	-0.015	-0.012	17.939	0.028	0.028	0.000	0.000	0.000
39	C	188	GLU	-1	-0.914	-0.951	19.654	-0.131	-0.131	0.000	0.000	0.000
40	C	189	LEU	0	-0.035	-0.029	19.828	0.022	0.022	0.000	0.000	0.000
41	C	190	LEU	0	-0.079	-0.037	21.848	0.016	0.016	0.000	0.000	0.000
42	C	191	GLY	0	-0.002	0.012	24.588	0.014	0.014	0.000	0.000	0.000
43	C	192	SER	0	0.002	0.002	27.075	0.008	0.008	0.000	0.000	0.000
44	C	193	ILE	0	0.067	0.036	26.249	0.004	0.004	0.000	0.000	0.000
45	C	194	THR	0	-0.029	-0.032	27.819	0.001	0.001	0.000	0.000	0.000
46	C	195	LYS	1	0.914	0.942	30.467	0.079	0.079	0.000	0.000	0.000
47	C	196	VAL	0	0.036	0.028	25.063	0.005	0.005	0.000	0.000	0.000
48	C	197	LEU	0	0.063	0.049	21.643	0.002	0.002	0.000	0.000	0.000
49	C	198	TYR	0	0.033	0.002	25.228	0.006	0.006	0.000	0.000	0.000
50	C	199	PRO	0	-0.019	-0.018	27.591	0.005	0.005	0.000	0.000	0.000
51	C	200	ASP	-1	-0.842	-0.905	23.752	-0.116	-0.116	0.000	0.000	0.000
52	C	201	ILE	0	-0.065	-0.028	22.670	0.003	0.003	0.000	0.000	0.000
53	C	202	ALA	0	-0.064	-0.052	24.803	0.007	0.007	0.000	0.000	0.000
54	C	203	LYS	1	0.976	0.993	26.593	0.083	0.083	0.000	0.000	0.000
55	C	204	LYS	1	0.888	0.950	17.712	0.172	0.172	0.000	0.000	0.000
56	C	205	PHE	0	-0.047	-0.034	20.806	0.006	0.006	0.000	0.000	0.000
57	C	206	ASN	0	-0.035	0.009	26.294	0.006	0.006	0.000	0.000	0.000
58	C	207	THR	0	-0.026	-0.018	29.188	0.008	0.008	0.000	0.000	0.000
59	C	208	THR	0	0.026	-0.002	31.640	-0.001	-0.001	0.000	0.000	0.000
60	C	209	ALA	0	0.114	0.044	30.496	-0.002	-0.002	0.000	0.000	0.000
61	C	210	SER	0	-0.016	0.000	31.550	-0.003	-0.003	0.000	0.000	0.000
62	C	211	ARG	1	0.947	0.966	32.826	0.053	0.053	0.000	0.000	0.000
63	C	212	VAL	0	0.021	0.019	26.914	0.000	0.000	0.000	0.000	0.000
64	C	213	GLU	-1	-0.754	-0.837	29.202	-0.079	-0.079	0.000	0.000	0.000
65	C	214	ARG	1	0.989	0.994	30.771	0.056	0.056	0.000	0.000	0.000
66	C	215	ALA	0	-0.064	-0.038	29.433	0.002	0.002	0.000	0.000	0.000
67	C	216	ILE	0	0.023	0.009	25.300	-0.001	-0.001	0.000	0.000	0.000
68	C	217	ARG	1	0.827	0.883	28.091	0.069	0.069	0.000	0.000	0.000
69	C	218	HIS	0	-0.053	-0.029	31.027	0.002	0.002	0.000	0.000	0.000
70	C	219	ALA	0	0.016	0.003	26.628	0.003	0.003	0.000	0.000	0.000
71	C	220	ILE	0	0.015	0.021	26.389	0.000	0.000	0.000	0.000	0.000
72	C	221	GLU	-1	-0.886	-0.945	28.502	-0.058	-0.058	0.000	0.000	0.000
73	C	222	VAL	0	-0.061	-0.027	29.536	0.005	0.005	0.000	0.000	0.000
74	C	223	ALA	0	0.024	0.007	26.444	0.003	0.003	0.000	0.000	0.000
75	C	224	TRP	0	-0.002	-0.013	28.492	-0.001	-0.001	0.000	0.000	0.000
76	C	225	SER	0	-0.056	-0.017	31.133	0.005	0.005	0.000	0.000	0.000
77	C	226	ARG	1	0.869	0.925	31.794	0.054	0.054	0.000	0.000	0.000
78	C	227	GLY	0	0.045	0.044	28.081	0.001	0.001	0.000	0.000	0.000
79	C	228	ASN	0	-0.072	-0.041	24.365	0.012	0.012	0.000	0.000	0.000
80	C	229	ILE	0	0.028	-0.003	27.424	-0.006	-0.006	0.000	0.000	0.000
81	C	230	ASP	-1	-0.896	-0.958	25.064	-0.071	-0.071	0.000	0.000	0.000
82	C	231	SER	0	0.043	0.021	22.670	-0.005	-0.005	0.000	0.000	0.000
83	C	232	ILE	0	-0.028	0.001	23.335	-0.013	-0.013	0.000	0.000	0.000
84	C	233	SER	0	0.023	0.009	25.014	-0.008	-0.008	0.000	0.000	0.000
85	C	234	SER	0	-0.042	0.000	22.339	-0.006	-0.006	0.000	0.000	0.000
86	C	235	LEU	0	-0.057	-0.041	19.379	-0.021	-0.021	0.000	0.000	0.000
87	C	236	PHE	0	-0.089	-0.040	22.868	-0.001	-0.001	0.000	0.000	0.000
88	C	237	GLY	0	0.021	0.004	26.667	0.005	0.005	0.000	0.000	0.000
89	C	238	TYR	0	0.042	0.012	29.979	0.002	0.002	0.000	0.000	0.000
90	C	239	THR	0	0.003	-0.018	31.648	0.003	0.003	0.000	0.000	0.000
91	C	240	VAL	0	-0.004	-0.005	33.435	0.003	0.003	0.000	0.000	0.000
92	C	241	SER	0	-0.022	0.011	36.057	0.000	0.000	0.000	0.000	0.000
93	C	242	MET	0	-0.020	-0.006	39.058	0.003	0.003	0.000	0.000	0.000
94	C	243	THR	0	-0.021	0.006	36.989	-0.003	-0.003	0.000	0.000	0.000
95	C	244	LYS	1	0.977	1.013	29.492	0.091	0.091	0.000	0.000	0.000
96	C	245	ALA	0	0.024	-0.013	34.892	0.001	0.001	0.000	0.000	0.000
97	C	246	LYS	1	0.862	0.945	31.749	0.065	0.065	0.000	0.000	0.000
98	C	247	PRO	0	0.009	0.020	27.789	0.000	0.000	0.000	0.000	0.000
99	C	248	THR	0	0.015	0.007	29.811	-0.001	-0.001	0.000	0.000	0.000
100	C	249	ASN	0	0.025	-0.024	27.510	-0.006	-0.006	0.000	0.000	0.000
101	C	250	SER	0	0.010	-0.004	25.737	-0.011	-0.011	0.000	0.000	0.000
102	C	251	GLU	-1	-0.853	-0.925	24.912	-0.111	-0.111	0.000	0.000	0.000
103	C	252	PHE	0	0.007	-0.004	22.117	-0.011	-0.011	0.000	0.000	0.000
104	C	253	ILE	0	0.002	-0.014	20.408	-0.013	-0.013	0.000	0.000	0.000
105	C	254	ALA	0	0.033	0.016	20.051	-0.027	-0.027	0.000	0.000	0.000
106	C	255	MET	0	0.025	0.031	20.053	-0.020	-0.020	0.000	0.000	0.000
107	C	256	VAL	0	-0.010	0.005	16.743	-0.020	-0.020	0.000	0.000	0.000
108	C	257	ALA	0	-0.002	-0.013	15.842	-0.043	-0.043	0.000	0.000	0.000
109	C	258	ASP	-1	-0.891	-0.976	15.360	-0.294	-0.294	0.000	0.000	0.000
110	C	259	LYS	1	0.811	0.927	15.439	0.195	0.195	0.000	0.000	0.000
111	C	260	LEU	0	-0.057	-0.027	11.106	-0.027	-0.027	0.000	0.000	0.000
112	C	261	ARG	1	0.775	0.909	11.414	0.258	0.258	0.000	0.000	0.000
113	C	262	LEU	0	0.038	0.031	12.187	-0.035	-0.035	0.000	0.000	0.000
114	C	263	GLU	-1	-0.927	-0.966	8.099	-0.921	-0.921	0.000	0.000	0.000
115	C	264	HIS	0	-0.018	-0.023	11.577	0.057	0.057	0.000	0.000	0.000
116	C	265	LYS	1	0.900	0.925	9.717	0.260	0.260	0.000	0.000	0.000
117	C	266	ALA	0	0.037	0.043	14.871	0.022	0.022	0.000	0.000	0.000
118	C	267	NME	0	-0.054	-0.015	16.863	0.011	0.011	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:150:ACE )