FMO DATABASE

FMODB ID: LZ3R9

Calculation Name: 2QOS-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QOS

Chain ID: C

ChEMBL ID:

UniProt ID: P07357

Base Structure: X-ray

Registration Date: 2023-09-19

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	172
LigandCharge	DAR=1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1750094.852787
FMO2-HF: Nuclear repulsion	1683719.721733
FMO2-HF: Total energy	-66375.131054
FMO2-MP2: Total energy	-66571.614754

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:10:ALA)

Summations of interaction energy for fragment #1(C:10:ALA)

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.
-1.072	1.865	-0.007	-1.465	-1.464	0.004

Interaction energy analysis for fragmet #1(C:10:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.015

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	C	12	PRO	0	0.067	0.045	3.340	-1.063	1.793	-0.005	-1.445	-1.406	0.004
4	C	13	ILE	0	0.016	0.011	5.507	0.595	0.595	0.000	0.000	0.000	0.000
5	C	14	SER	0	-0.101	-0.053	5.603	0.504	0.504	0.000	0.000	0.000	0.000
6	C	15	THR	0	-0.052	-0.036	5.970	0.279	0.279	0.000	0.000	0.000	0.000
7	C	16	ILE	0	-0.005	0.018	8.797	0.112	0.112	0.000	0.000	0.000	0.000
8	C	17	GLN	0	-0.008	-0.006	11.780	0.009	0.009	0.000	0.000	0.000	0.000
9	C	18	PRO	0	-0.020	-0.009	14.865	-0.006	-0.006	0.000	0.000	0.000	0.000
10	C	19	LYS	1	0.863	0.943	17.343	0.204	0.204	0.000	0.000	0.000	0.000
11	C	20	ALA	0	0.014	-0.009	20.971	0.007	0.007	0.000	0.000	0.000	0.000
12	C	21	ASN	0	-0.049	-0.033	22.708	0.004	0.004	0.000	0.000	0.000	0.000
13	C	22	PHE	0	0.017	0.012	22.409	0.003	0.003	0.000	0.000	0.000	0.000
14	C	23	ASP	-1	-0.783	-0.885	24.494	-0.123	-0.123	0.000	0.000	0.000	0.000
15	C	24	ALA	0	0.007	-0.009	26.755	-0.004	-0.004	0.000	0.000	0.000	0.000
16	C	25	GLN	0	-0.025	-0.024	28.020	0.001	0.001	0.000	0.000	0.000	0.000
17	C	26	GLN	0	-0.051	-0.032	30.297	0.004	0.004	0.000	0.000	0.000	0.000
18	C	27	PHE	0	0.011	-0.006	24.082	-0.003	-0.003	0.000	0.000	0.000	0.000
19	C	28	ALA	0	0.021	0.032	28.671	-0.009	-0.009	0.000	0.000	0.000	0.000
20	C	29	GLY	0	0.001	0.015	30.937	0.006	0.006	0.000	0.000	0.000	0.000
21	C	30	THR	0	0.002	-0.025	31.191	-0.011	-0.011	0.000	0.000	0.000	0.000
22	C	31	TRP	0	-0.030	0.007	27.873	0.001	0.001	0.000	0.000	0.000	0.000
23	C	32	LEU	0	-0.006	-0.003	29.844	-0.004	-0.004	0.000	0.000	0.000	0.000
24	C	33	LEU	0	-0.037	-0.023	23.243	-0.008	-0.008	0.000	0.000	0.000	0.000
25	C	34	VAL	0	-0.026	-0.008	26.155	0.013	0.013	0.000	0.000	0.000	0.000
26	C	35	ALA	0	0.002	-0.004	23.602	0.012	0.012	0.000	0.000	0.000	0.000
27	C	36	VAL	0	-0.040	-0.020	18.728	-0.021	-0.021	0.000	0.000	0.000	0.000
28	C	37	GLY	0	0.072	0.062	17.633	0.033	0.033	0.000	0.000	0.000	0.000
29	C	38	SER	0	-0.034	-0.044	14.894	-0.090	-0.090	0.000	0.000	0.000	0.000
30	C	39	ALA	0	0.116	0.069	12.910	0.057	0.057	0.000	0.000	0.000	0.000
31	C	40	ALA	0	-0.066	-0.029	15.008	0.027	0.027	0.000	0.000	0.000	0.000
32	C	41	ARG	1	0.997	0.989	16.130	0.281	0.281	0.000	0.000	0.000	0.000
33	C	42	PHE	0	-0.009	-0.009	18.510	0.030	0.030	0.000	0.000	0.000	0.000
34	C	43	LEU	0	0.004	0.007	18.807	0.025	0.025	0.000	0.000	0.000	0.000
35	C	44	GLN	0	0.031	0.025	20.034	-0.001	-0.001	0.000	0.000	0.000	0.000
36	C	45	GLU	-1	-0.934	-0.971	22.035	-0.182	-0.182	0.000	0.000	0.000	0.000
37	C	46	GLN	0	-0.066	-0.048	24.247	0.026	0.026	0.000	0.000	0.000	0.000
38	C	47	GLY	0	0.061	0.035	24.876	0.001	0.001	0.000	0.000	0.000	0.000
39	C	48	HIS	0	-0.065	-0.019	25.465	-0.004	-0.004	0.000	0.000	0.000	0.000
40	C	49	ARG	1	0.927	0.956	28.302	0.155	0.155	0.000	0.000	0.000	0.000
41	C	50	ALA	0	-0.031	0.001	26.827	0.001	0.001	0.000	0.000	0.000	0.000
42	C	51	GLU	-1	-0.803	-0.904	28.526	-0.129	-0.129	0.000	0.000	0.000	0.000
43	C	52	ALA	0	-0.006	0.015	29.492	-0.014	-0.014	0.000	0.000	0.000	0.000
44	C	53	THR	0	-0.053	-0.041	26.429	-0.003	-0.003	0.000	0.000	0.000	0.000
45	C	54	THR	0	0.006	0.002	29.593	-0.002	-0.002	0.000	0.000	0.000	0.000
46	C	55	LEU	0	-0.030	-0.006	24.636	-0.007	-0.007	0.000	0.000	0.000	0.000
47	C	56	HIS	0	-0.005	-0.004	28.781	0.006	0.006	0.000	0.000	0.000	0.000
48	C	57	VAL	0	0.025	0.013	26.596	-0.008	-0.008	0.000	0.000	0.000	0.000
49	C	58	ALA	0	0.040	0.022	29.269	0.014	0.014	0.000	0.000	0.000	0.000
50	C	59	PRO	0	0.020	0.008	28.918	-0.008	-0.008	0.000	0.000	0.000	0.000
51	C	60	GLN	0	-0.005	-0.004	28.667	0.008	0.008	0.000	0.000	0.000	0.000
52	C	61	GLY	0	-0.017	-0.006	28.700	-0.004	-0.004	0.000	0.000	0.000	0.000
53	C	62	THR	0	-0.023	-0.036	24.383	0.001	0.001	0.000	0.000	0.000	0.000
54	C	63	ALA	0	-0.019	0.004	24.156	-0.018	-0.018	0.000	0.000	0.000	0.000
55	C	64	MET	0	-0.030	-0.013	23.047	0.020	0.020	0.000	0.000	0.000	0.000
56	C	65	ALA	0	0.028	0.030	25.472	-0.018	-0.018	0.000	0.000	0.000	0.000
57	C	66	VAL	0	-0.021	-0.017	24.286	0.005	0.005	0.000	0.000	0.000	0.000
58	C	67	SER	0	0.013	0.006	27.178	-0.001	-0.001	0.000	0.000	0.000	0.000
59	C	68	THR	0	-0.037	-0.018	26.104	-0.009	-0.009	0.000	0.000	0.000	0.000
60	C	69	PHE	0	0.000	-0.006	28.618	0.007	0.007	0.000	0.000	0.000	0.000
61	C	70	ARG	1	0.932	0.958	26.873	0.191	0.191	0.000	0.000	0.000	0.000
62	C	71	LYS	1	0.902	0.942	31.830	0.134	0.134	0.000	0.000	0.000	0.000
63	C	72	LEU	0	-0.020	-0.007	30.682	-0.014	-0.014	0.000	0.000	0.000	0.000
64	C	73	ASP	-1	-0.883	-0.940	33.460	-0.123	-0.123	0.000	0.000	0.000	0.000
65	C	74	GLY	0	-0.018	-0.006	36.229	0.007	0.007	0.000	0.000	0.000	0.000
66	C	75	ILE	0	-0.003	0.001	37.156	0.004	0.004	0.000	0.000	0.000	0.000
67	C	76	CYS	0	-0.070	-0.023	34.634	-0.001	-0.001	0.000	0.000	0.000	0.000
68	C	77	TRP	0	0.012	0.004	32.213	0.004	0.004	0.000	0.000	0.000	0.000
69	C	78	GLN	0	0.048	0.036	32.168	-0.005	-0.005	0.000	0.000	0.000	0.000
70	C	79	VAL	0	-0.018	-0.006	25.979	0.004	0.004	0.000	0.000	0.000	0.000
71	C	80	ARG	1	0.911	0.956	28.629	0.131	0.131	0.000	0.000	0.000	0.000
72	C	81	GLN	0	-0.028	-0.031	21.772	-0.016	-0.016	0.000	0.000	0.000	0.000
73	C	82	LEU	0	0.002	-0.006	23.901	0.015	0.015	0.000	0.000	0.000	0.000
74	C	83	TYR	0	-0.016	-0.002	21.011	-0.033	-0.033	0.000	0.000	0.000	0.000
75	C	84	GLY	0	0.028	0.003	20.786	0.026	0.026	0.000	0.000	0.000	0.000
76	C	85	ASP	-1	-0.755	-0.869	19.911	-0.242	-0.242	0.000	0.000	0.000	0.000
77	C	86	THR	0	-0.077	-0.041	15.437	0.001	0.001	0.000	0.000	0.000	0.000
78	C	87	GLY	0	-0.001	0.003	17.540	0.008	0.008	0.000	0.000	0.000	0.000
79	C	88	VAL	0	-0.047	-0.022	15.414	0.022	0.022	0.000	0.000	0.000	0.000
80	C	89	LEU	0	0.051	0.018	18.514	-0.025	-0.025	0.000	0.000	0.000	0.000
81	C	90	GLY	0	0.030	0.016	19.402	-0.008	-0.008	0.000	0.000	0.000	0.000
82	C	91	ARG	1	0.850	0.929	11.383	0.499	0.499	0.000	0.000	0.000	0.000
83	C	92	PHE	0	-0.015	-0.005	16.774	0.043	0.043	0.000	0.000	0.000	0.000
84	C	93	LEU	0	-0.030	-0.014	14.180	-0.078	-0.078	0.000	0.000	0.000	0.000
85	C	94	LEU	0	-0.009	0.019	16.419	0.064	0.064	0.000	0.000	0.000	0.000
86	C	95	GLN	0	-0.003	-0.023	16.572	-0.042	-0.042	0.000	0.000	0.000	0.000
87	C	96	ALA	0	0.050	0.035	15.117	0.004	0.004	0.000	0.000	0.000	0.000
88	C	97	ARG	1	0.846	0.907	17.081	0.274	0.274	0.000	0.000	0.000	0.000
89	C	98	GLY	0	0.034	0.023	20.264	-0.002	-0.002	0.000	0.000	0.000	0.000
90	C	99	ALA	0	0.036	0.016	17.935	-0.017	-0.017	0.000	0.000	0.000	0.000
91	C	100	ARG	1	0.764	0.862	16.783	0.251	0.251	0.000	0.000	0.000	0.000
92	C	101	GLY	0	0.043	0.011	13.220	0.013	0.013	0.000	0.000	0.000	0.000
93	C	102	ALA	0	0.000	-0.004	12.492	0.027	0.027	0.000	0.000	0.000	0.000
94	C	103	VAL	0	-0.040	-0.022	12.391	-0.126	-0.126	0.000	0.000	0.000	0.000
95	C	104	HIS	0	0.026	0.025	9.149	0.263	0.263	0.000	0.000	0.000	0.000
96	C	105	VAL	0	0.022	-0.003	13.170	-0.048	-0.048	0.000	0.000	0.000	0.000
97	C	106	VAL	0	0.008	0.013	13.015	0.026	0.026	0.000	0.000	0.000	0.000
98	C	107	VAL	0	-0.011	0.009	16.123	-0.006	-0.006	0.000	0.000	0.000	0.000
99	C	108	ALA	0	0.042	0.025	16.514	0.014	0.014	0.000	0.000	0.000	0.000
100	C	109	GLU	-1	-0.799	-0.894	18.536	-0.254	-0.254	0.000	0.000	0.000	0.000
101	C	110	THR	0	0.009	-0.023	21.539	-0.007	-0.007	0.000	0.000	0.000	0.000
102	C	111	ASP	-1	-0.750	-0.818	24.899	-0.141	-0.141	0.000	0.000	0.000	0.000
103	C	112	TYR	0	-0.025	-0.013	25.974	0.005	0.005	0.000	0.000	0.000	0.000
104	C	113	GLN	0	-0.001	-0.019	29.348	0.004	0.004	0.000	0.000	0.000	0.000
105	C	114	SER	0	-0.061	-0.048	30.657	0.003	0.003	0.000	0.000	0.000	0.000
106	C	115	PHE	0	0.005	-0.013	23.902	-0.006	-0.006	0.000	0.000	0.000	0.000
107	C	116	ALA	0	0.020	0.016	23.812	0.002	0.002	0.000	0.000	0.000	0.000
108	C	117	VAL	0	0.021	0.025	18.424	-0.004	-0.004	0.000	0.000	0.000	0.000
109	C	118	LEU	0	-0.042	-0.020	18.422	-0.005	-0.005	0.000	0.000	0.000	0.000
110	C	119	TYR	0	0.063	0.031	12.791	-0.020	-0.020	0.000	0.000	0.000	0.000
111	C	120	LEU	0	-0.027	-0.035	14.189	0.033	0.033	0.000	0.000	0.000	0.000
112	C	121	GLU	-1	-0.751	-0.855	6.671	-3.054	-3.054	0.000	0.000	0.000	0.000
113	C	122	ARG	1	0.958	0.981	10.151	0.766	0.766	0.000	0.000	0.000	0.000
114	C	123	ALA	0	-0.057	-0.032	7.438	-0.012	-0.012	0.000	0.000	0.000	0.000
115	C	124	GLY	0	0.052	0.026	4.462	-0.180	-0.142	-0.001	-0.015	-0.021	0.000
116	C	125	GLN	0	-0.049	-0.008	5.354	0.122	0.165	-0.001	-0.005	-0.037	0.000
117	C	126	LEU	0	0.019	0.004	8.304	0.141	0.141	0.000	0.000	0.000	0.000
118	C	127	SER	0	-0.060	-0.026	10.056	0.164	0.164	0.000	0.000	0.000	0.000
119	C	128	VAL	0	0.038	0.014	13.846	-0.022	-0.022	0.000	0.000	0.000	0.000
120	C	129	LYS	1	0.938	0.980	16.347	0.442	0.442	0.000	0.000	0.000	0.000
121	C	130	LEU	0	0.041	0.040	19.970	0.000	0.000	0.000	0.000	0.000	0.000
122	C	131	TYR	0	0.003	-0.019	21.938	-0.004	-0.004	0.000	0.000	0.000	0.000
123	C	132	ALA	0	0.042	0.013	26.010	0.004	0.004	0.000	0.000	0.000	0.000
124	C	133	ARG	1	0.769	0.891	29.481	0.153	0.153	0.000	0.000	0.000	0.000
125	C	134	SER	0	-0.006	-0.007	32.422	0.006	0.006	0.000	0.000	0.000	0.000
126	C	135	LEU	0	-0.049	0.002	31.811	-0.005	-0.005	0.000	0.000	0.000	0.000
127	C	136	PRO	0	0.017	-0.004	34.893	0.005	0.005	0.000	0.000	0.000	0.000
128	C	137	VAL	0	0.011	-0.007	28.647	0.000	0.000	0.000	0.000	0.000	0.000
129	C	138	SER	0	0.030	0.016	31.383	0.002	0.002	0.000	0.000	0.000	0.000
130	C	139	ASP	-1	-0.802	-0.916	30.518	-0.116	-0.116	0.000	0.000	0.000	0.000
131	C	140	SER	0	-0.026	-0.009	28.789	-0.004	-0.004	0.000	0.000	0.000	0.000
132	C	141	VAL	0	-0.020	-0.006	26.184	-0.008	-0.008	0.000	0.000	0.000	0.000
133	C	142	LEU	0	-0.017	-0.003	25.513	-0.018	-0.018	0.000	0.000	0.000	0.000
134	C	143	SER	0	0.048	0.010	25.027	-0.011	-0.011	0.000	0.000	0.000	0.000
135	C	144	GLY	0	-0.004	0.006	23.619	-0.006	-0.006	0.000	0.000	0.000	0.000
136	C	145	PHE	0	-0.029	-0.032	19.527	-0.022	-0.022	0.000	0.000	0.000	0.000
137	C	146	GLU	-1	-0.824	-0.893	19.997	-0.213	-0.213	0.000	0.000	0.000	0.000
138	C	147	GLN	0	-0.049	-0.017	19.001	-0.003	-0.003	0.000	0.000	0.000	0.000
139	C	148	ARG	1	0.756	0.835	16.579	0.238	0.238	0.000	0.000	0.000	0.000
140	C	149	VAL	0	-0.039	-0.016	15.421	-0.062	-0.062	0.000	0.000	0.000	0.000
141	C	150	GLN	0	0.032	0.021	15.176	-0.032	-0.032	0.000	0.000	0.000	0.000
142	C	151	GLU	-1	-0.838	-0.892	14.116	-0.252	-0.252	0.000	0.000	0.000	0.000
143	C	152	ALA	0	-0.090	-0.032	11.121	-0.050	-0.050	0.000	0.000	0.000	0.000
144	C	153	HIS	0	-0.077	-0.046	9.301	-0.069	-0.069	0.000	0.000	0.000	0.000
145	C	154	LEU	0	-0.057	-0.009	12.260	-0.026	-0.026	0.000	0.000	0.000	0.000
146	C	155	THR	0	-0.004	-0.037	14.806	0.029	0.029	0.000	0.000	0.000	0.000
147	C	156	GLU	-1	-0.891	-0.962	18.338	-0.171	-0.171	0.000	0.000	0.000	0.000
148	C	157	ASP	-1	-0.903	-0.926	20.515	-0.222	-0.222	0.000	0.000	0.000	0.000
149	C	158	GLN	0	-0.029	-0.002	15.402	-0.033	-0.033	0.000	0.000	0.000	0.000
150	C	159	ILE	0	0.021	0.014	18.822	-0.047	-0.047	0.000	0.000	0.000	0.000
151	C	160	PHE	0	-0.027	-0.015	19.512	0.028	0.028	0.000	0.000	0.000	0.000
152	C	161	TYR	0	-0.061	-0.068	23.774	-0.011	-0.011	0.000	0.000	0.000	0.000
153	C	162	PHE	0	-0.038	-0.023	23.710	0.005	0.005	0.000	0.000	0.000	0.000
154	C	163	PRO	0	-0.029	-0.018	28.348	0.010	0.010	0.000	0.000	0.000	0.000
155	C	164	LYS	1	0.946	0.974	30.332	0.150	0.150	0.000	0.000	0.000	0.000
156	C	165	TYR	0	0.010	0.002	34.217	0.006	0.006	0.000	0.000	0.000	0.000
157	C	166	GLY	0	0.027	0.012	35.816	-0.004	-0.004	0.000	0.000	0.000	0.000
158	C	167	PHE	0	-0.018	-0.011	31.292	-0.002	-0.002	0.000	0.000	0.000	0.000
159	C	169	GLU	-1	-0.923	-0.953	35.717	-0.105	-0.105	0.000	0.000	0.000	0.000
160	C	170	ALA	0	-0.002	-0.012	37.466	-0.001	-0.001	0.000	0.000	0.000	0.000
161	C	171	ALA	0	-0.025	-0.015	36.122	-0.002	-0.002	0.000	0.000	0.000	0.000
162	C	172	ASP	-1	-0.774	-0.861	38.176	-0.098	-0.098	0.000	0.000	0.000	0.000
163	C	173	GLN	0	0.015	-0.013	38.765	-0.004	-0.004	0.000	0.000	0.000	0.000
164	C	174	PHE	0	-0.048	-0.020	38.845	-0.002	-0.002	0.000	0.000	0.000	0.000
165	C	175	HIS	1	0.800	0.894	36.119	0.105	0.105	0.000	0.000	0.000	0.000
166	C	176	VAL	0	0.042	0.017	33.311	-0.007	-0.007	0.000	0.000	0.000	0.000
167	C	177	LEU	0	-0.028	-0.006	27.139	0.004	0.004	0.000	0.000	0.000	0.000
168	C	178	ASP	-1	-0.814	-0.919	29.687	-0.170	-0.170	0.000	0.000	0.000	0.000
169	C	179	GLU	-1	-0.861	-0.899	23.482	-0.271	-0.271	0.000	0.000	0.000	0.000
170	C	180	VAL	0	-0.017	0.000	24.772	-0.020	-0.020	0.000	0.000	0.000	0.000
171	C	181	DAR	1	0.976	0.981	26.526	0.117	0.117	0.000	0.000	0.000	0.000
172	C	182	ARG	1	0.897	0.966	20.099	0.220	0.220	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:10:ALA)