FMO DATABASE

FMODB ID: 39VGL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1749931.610815
FMO2-HF: Nuclear repulsion	1683557.019665
FMO2-HF: Total energy	-66374.591151
FMO2-MP2: Total energy	-66571.114435

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.
-1.092	1.703	-0.014	-1.42	-1.36	0.003

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 : 0.041 / q_NPA : 0.017

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	0.056	0.037	3.554	-0.925	1.833	-0.013	-1.406	-1.338	0.003
4	C	13	ILE	0	0.019	0.010	5.440	0.633	0.633	0.000	0.000	0.000	0.000
5	C	14	SER	0	-0.102	-0.060	5.529	0.544	0.544	0.000	0.000	0.000	0.000
6	C	15	THR	0	-0.049	-0.031	5.934	0.299	0.299	0.000	0.000	0.000	0.000
7	C	16	ILE	0	0.005	0.025	8.734	0.123	0.123	0.000	0.000	0.000	0.000
8	C	17	GLN	0	-0.008	-0.003	11.711	0.019	0.019	0.000	0.000	0.000	0.000
9	C	18	PRO	0	-0.022	-0.009	14.772	-0.007	-0.007	0.000	0.000	0.000	0.000
10	C	19	LYS	1	0.894	0.963	17.268	0.219	0.219	0.000	0.000	0.000	0.000
11	C	20	ALA	0	0.013	-0.006	20.897	0.011	0.011	0.000	0.000	0.000	0.000
12	C	21	ASN	0	-0.059	-0.040	22.637	0.009	0.009	0.000	0.000	0.000	0.000
13	C	22	PHE	0	0.013	0.009	22.350	0.003	0.003	0.000	0.000	0.000	0.000
14	C	23	ASP	-1	-0.764	-0.887	24.418	-0.122	-0.122	0.000	0.000	0.000	0.000
15	C	24	ALA	0	0.007	-0.015	26.752	-0.005	-0.005	0.000	0.000	0.000	0.000
16	C	25	GLN	0	-0.017	-0.019	27.941	0.000	0.000	0.000	0.000	0.000	0.000
17	C	26	GLN	0	-0.073	-0.026	30.086	0.003	0.003	0.000	0.000	0.000	0.000
18	C	27	PHE	0	-0.003	-0.009	24.040	-0.004	-0.004	0.000	0.000	0.000	0.000
19	C	28	ALA	0	0.023	0.025	28.593	-0.009	-0.009	0.000	0.000	0.000	0.000
20	C	29	GLY	0	-0.002	0.012	30.870	0.005	0.005	0.000	0.000	0.000	0.000
21	C	30	THR	0	0.006	-0.020	31.191	-0.011	-0.011	0.000	0.000	0.000	0.000
22	C	31	TRP	0	-0.029	0.011	27.797	0.000	0.000	0.000	0.000	0.000	0.000
23	C	32	LEU	0	-0.015	-0.012	29.766	-0.004	-0.004	0.000	0.000	0.000	0.000
24	C	33	LEU	0	-0.037	-0.022	23.241	-0.009	-0.009	0.000	0.000	0.000	0.000
25	C	34	VAL	0	-0.026	-0.005	26.089	0.014	0.014	0.000	0.000	0.000	0.000
26	C	35	ALA	0	0.004	-0.004	23.553	0.012	0.012	0.000	0.000	0.000	0.000
27	C	36	VAL	0	-0.047	-0.022	18.663	-0.020	-0.020	0.000	0.000	0.000	0.000
28	C	37	GLY	0	0.064	0.058	17.571	0.034	0.034	0.000	0.000	0.000	0.000
29	C	38	SER	0	-0.038	-0.038	14.837	-0.067	-0.067	0.000	0.000	0.000	0.000
30	C	39	ALA	0	0.116	0.065	12.918	0.059	0.059	0.000	0.000	0.000	0.000
31	C	40	ALA	0	-0.076	-0.037	14.973	0.028	0.028	0.000	0.000	0.000	0.000
32	C	41	ARG	1	1.032	0.999	16.288	0.316	0.316	0.000	0.000	0.000	0.000
33	C	42	PHE	0	-0.021	-0.017	18.648	0.031	0.031	0.000	0.000	0.000	0.000
34	C	43	LEU	0	0.008	0.008	18.779	0.027	0.027	0.000	0.000	0.000	0.000
35	C	44	GLN	0	0.041	0.029	20.189	-0.003	-0.003	0.000	0.000	0.000	0.000
36	C	45	GLU	-1	-0.990	-0.993	22.154	-0.190	-0.190	0.000	0.000	0.000	0.000
37	C	46	GLN	0	-0.048	-0.040	24.401	0.029	0.029	0.000	0.000	0.000	0.000
38	C	47	GLY	0	0.049	0.030	24.905	0.003	0.003	0.000	0.000	0.000	0.000
39	C	48	HIS	0	-0.071	-0.020	25.570	-0.005	-0.005	0.000	0.000	0.000	0.000
40	C	49	ARG	1	0.922	0.954	28.473	0.168	0.168	0.000	0.000	0.000	0.000
41	C	50	ALA	0	-0.024	0.001	26.801	0.002	0.002	0.000	0.000	0.000	0.000
42	C	51	GLU	-1	-0.914	-0.955	28.654	-0.143	-0.143	0.000	0.000	0.000	0.000
43	C	52	ALA	0	-0.017	0.004	29.535	-0.014	-0.014	0.000	0.000	0.000	0.000
44	C	53	THR	0	-0.053	-0.038	26.556	-0.002	-0.002	0.000	0.000	0.000	0.000
45	C	54	THR	0	-0.003	-0.004	29.521	-0.004	-0.004	0.000	0.000	0.000	0.000
46	C	55	LEU	0	-0.025	-0.003	24.618	-0.006	-0.006	0.000	0.000	0.000	0.000
47	C	56	HIS	0	-0.010	-0.006	28.766	0.006	0.006	0.000	0.000	0.000	0.000
48	C	57	VAL	0	0.035	0.018	26.699	-0.007	-0.007	0.000	0.000	0.000	0.000
49	C	58	ALA	0	0.040	0.018	29.269	0.013	0.013	0.000	0.000	0.000	0.000
50	C	59	PRO	0	0.013	0.006	28.904	-0.007	-0.007	0.000	0.000	0.000	0.000
51	C	60	GLN	0	-0.002	-0.002	28.638	0.008	0.008	0.000	0.000	0.000	0.000
52	C	61	GLY	0	-0.019	-0.008	28.690	-0.003	-0.003	0.000	0.000	0.000	0.000
53	C	62	THR	0	-0.010	-0.011	24.194	-0.003	-0.003	0.000	0.000	0.000	0.000
54	C	63	ALA	0	-0.011	0.010	24.144	-0.018	-0.018	0.000	0.000	0.000	0.000
55	C	64	MET	0	-0.037	-0.018	23.098	0.017	0.017	0.000	0.000	0.000	0.000
56	C	65	ALA	0	0.027	0.028	25.364	-0.017	-0.017	0.000	0.000	0.000	0.000
57	C	66	VAL	0	-0.012	-0.011	24.207	0.003	0.003	0.000	0.000	0.000	0.000
58	C	67	SER	0	0.010	0.001	26.997	-0.004	-0.004	0.000	0.000	0.000	0.000
59	C	68	THR	0	-0.030	-0.012	25.999	-0.010	-0.010	0.000	0.000	0.000	0.000
60	C	69	PHE	0	-0.008	-0.009	28.421	0.009	0.009	0.000	0.000	0.000	0.000
61	C	70	ARG	1	0.958	0.978	26.734	0.203	0.203	0.000	0.000	0.000	0.000
62	C	71	LYS	1	0.997	0.989	31.851	0.131	0.131	0.000	0.000	0.000	0.000
63	C	72	LEU	0	0.003	0.002	30.567	-0.014	-0.014	0.000	0.000	0.000	0.000
64	C	73	ASP	-1	-0.872	-0.933	33.512	-0.124	-0.124	0.000	0.000	0.000	0.000
65	C	74	GLY	0	-0.021	-0.010	36.346	0.007	0.007	0.000	0.000	0.000	0.000
66	C	75	ILE	0	-0.011	-0.008	37.204	0.005	0.005	0.000	0.000	0.000	0.000
67	C	76	CYS	0	-0.085	-0.029	34.667	0.000	0.000	0.000	0.000	0.000	0.000
68	C	77	TRP	0	0.021	0.008	32.000	0.005	0.005	0.000	0.000	0.000	0.000
69	C	78	GLN	0	0.050	0.026	31.920	-0.009	-0.009	0.000	0.000	0.000	0.000
70	C	79	VAL	0	-0.014	0.001	25.687	0.005	0.005	0.000	0.000	0.000	0.000
71	C	80	ARG	1	0.912	0.955	28.427	0.126	0.126	0.000	0.000	0.000	0.000
72	C	81	GLN	0	0.011	-0.003	21.258	-0.005	-0.005	0.000	0.000	0.000	0.000
73	C	82	LEU	0	0.010	-0.002	23.754	0.014	0.014	0.000	0.000	0.000	0.000
74	C	83	TYR	0	-0.024	-0.006	20.972	-0.032	-0.032	0.000	0.000	0.000	0.000
75	C	84	GLY	0	0.027	0.002	20.671	0.024	0.024	0.000	0.000	0.000	0.000
76	C	85	ASP	-1	-0.780	-0.899	19.902	-0.220	-0.220	0.000	0.000	0.000	0.000
77	C	86	THR	0	-0.076	-0.040	15.516	0.007	0.007	0.000	0.000	0.000	0.000
78	C	87	GLY	0	0.011	0.009	17.531	0.013	0.013	0.000	0.000	0.000	0.000
79	C	88	VAL	0	-0.049	-0.020	15.355	0.021	0.021	0.000	0.000	0.000	0.000
80	C	89	LEU	0	0.048	0.013	18.498	-0.027	-0.027	0.000	0.000	0.000	0.000
81	C	90	GLY	0	0.027	0.019	19.326	-0.011	-0.011	0.000	0.000	0.000	0.000
82	C	91	ARG	1	0.846	0.925	11.601	0.515	0.515	0.000	0.000	0.000	0.000
83	C	92	PHE	0	-0.008	-0.006	16.765	0.048	0.048	0.000	0.000	0.000	0.000
84	C	93	LEU	0	-0.030	-0.018	14.062	-0.076	-0.076	0.000	0.000	0.000	0.000
85	C	94	LEU	0	-0.014	0.016	16.276	0.064	0.064	0.000	0.000	0.000	0.000
86	C	95	GLN	0	-0.005	-0.024	16.436	-0.038	-0.038	0.000	0.000	0.000	0.000
87	C	96	ALA	0	0.052	0.036	15.014	0.000	0.000	0.000	0.000	0.000	0.000
88	C	97	ARG	1	0.877	0.926	16.977	0.264	0.264	0.000	0.000	0.000	0.000
89	C	98	GLY	0	0.037	0.025	20.147	-0.005	-0.005	0.000	0.000	0.000	0.000
90	C	99	ALA	0	0.035	0.016	17.845	-0.012	-0.012	0.000	0.000	0.000	0.000
91	C	100	ARG	1	0.764	0.878	16.655	0.236	0.236	0.000	0.000	0.000	0.000
92	C	101	GLY	0	0.038	0.001	13.073	0.015	0.015	0.000	0.000	0.000	0.000
93	C	102	ALA	0	0.002	-0.001	12.399	0.018	0.018	0.000	0.000	0.000	0.000
94	C	103	VAL	0	-0.037	-0.015	12.225	-0.129	-0.129	0.000	0.000	0.000	0.000
95	C	104	HIS	0	0.028	0.018	9.569	0.194	0.194	0.000	0.000	0.000	0.000
96	C	105	VAL	0	0.029	0.005	13.034	-0.062	-0.062	0.000	0.000	0.000	0.000
97	C	106	VAL	0	0.005	0.009	12.916	0.029	0.029	0.000	0.000	0.000	0.000
98	C	107	VAL	0	-0.014	0.011	16.045	-0.011	-0.011	0.000	0.000	0.000	0.000
99	C	108	ALA	0	0.045	0.025	16.498	0.014	0.014	0.000	0.000	0.000	0.000
100	C	109	GLU	-1	-0.824	-0.914	18.463	-0.281	-0.281	0.000	0.000	0.000	0.000
101	C	110	THR	0	0.007	-0.026	21.470	-0.006	-0.006	0.000	0.000	0.000	0.000
102	C	111	ASP	-1	-0.749	-0.833	24.828	-0.154	-0.154	0.000	0.000	0.000	0.000
103	C	112	TYR	0	-0.027	-0.005	26.336	0.006	0.006	0.000	0.000	0.000	0.000
104	C	113	GLN	0	-0.005	-0.025	29.274	0.003	0.003	0.000	0.000	0.000	0.000
105	C	114	SER	0	-0.064	-0.045	30.602	0.003	0.003	0.000	0.000	0.000	0.000
106	C	115	PHE	0	0.014	-0.004	23.879	-0.007	-0.007	0.000	0.000	0.000	0.000
107	C	116	ALA	0	0.023	0.015	23.684	0.004	0.004	0.000	0.000	0.000	0.000
108	C	117	VAL	0	0.025	0.030	18.257	-0.004	-0.004	0.000	0.000	0.000	0.000
109	C	118	LEU	0	-0.045	-0.026	18.345	-0.004	-0.004	0.000	0.000	0.000	0.000
110	C	119	TYR	0	0.066	0.038	12.720	-0.024	-0.024	0.000	0.000	0.000	0.000
111	C	120	LEU	0	-0.033	-0.038	14.113	0.040	0.040	0.000	0.000	0.000	0.000
112	C	121	GLU	-1	-0.765	-0.881	6.823	-3.065	-3.065	0.000	0.000	0.000	0.000
113	C	122	ARG	1	0.970	0.993	10.081	0.782	0.782	0.000	0.000	0.000	0.000
114	C	123	ALA	0	-0.066	-0.034	7.304	-0.022	-0.022	0.000	0.000	0.000	0.000
115	C	124	GLY	0	0.060	0.031	4.589	-0.202	-0.165	-0.001	-0.014	-0.022	0.000
116	C	125	GLN	0	-0.052	-0.014	5.407	0.108	0.108	0.000	0.000	0.000	0.000
117	C	126	LEU	0	0.010	0.000	8.375	0.156	0.156	0.000	0.000	0.000	0.000
118	C	127	SER	0	-0.037	-0.011	9.988	0.163	0.163	0.000	0.000	0.000	0.000
119	C	128	VAL	0	0.052	0.024	13.779	-0.023	-0.023	0.000	0.000	0.000	0.000
120	C	129	LYS	1	0.935	0.974	16.274	0.459	0.459	0.000	0.000	0.000	0.000
121	C	130	LEU	0	0.045	0.043	19.895	0.000	0.000	0.000	0.000	0.000	0.000
122	C	131	TYR	0	0.001	-0.015	21.816	-0.003	-0.003	0.000	0.000	0.000	0.000
123	C	132	ALA	0	0.039	0.012	25.931	0.004	0.004	0.000	0.000	0.000	0.000
124	C	133	ARG	1	0.765	0.887	29.401	0.162	0.162	0.000	0.000	0.000	0.000
125	C	134	SER	0	-0.054	-0.025	32.352	0.009	0.009	0.000	0.000	0.000	0.000
126	C	135	LEU	0	-0.015	0.015	31.899	-0.006	-0.006	0.000	0.000	0.000	0.000
127	C	136	PRO	0	0.009	-0.005	34.815	0.006	0.006	0.000	0.000	0.000	0.000
128	C	137	VAL	0	0.028	0.003	28.591	0.000	0.000	0.000	0.000	0.000	0.000
129	C	138	SER	0	0.014	0.009	31.221	0.003	0.003	0.000	0.000	0.000	0.000
130	C	139	ASP	-1	-0.799	-0.913	30.447	-0.135	-0.135	0.000	0.000	0.000	0.000
131	C	140	SER	0	-0.059	-0.032	29.442	-0.011	-0.011	0.000	0.000	0.000	0.000
132	C	141	VAL	0	0.026	0.012	26.054	-0.009	-0.009	0.000	0.000	0.000	0.000
133	C	142	LEU	0	-0.026	-0.011	25.441	-0.020	-0.020	0.000	0.000	0.000	0.000
134	C	143	SER	0	0.054	0.021	24.961	-0.013	-0.013	0.000	0.000	0.000	0.000
135	C	144	GLY	0	-0.003	0.008	23.573	-0.009	-0.009	0.000	0.000	0.000	0.000
136	C	145	PHE	0	-0.028	-0.033	19.379	-0.026	-0.026	0.000	0.000	0.000	0.000
137	C	146	GLU	-1	-0.818	-0.893	19.929	-0.253	-0.253	0.000	0.000	0.000	0.000
138	C	147	GLN	0	-0.039	-0.008	18.996	-0.005	-0.005	0.000	0.000	0.000	0.000
139	C	148	ARG	1	0.783	0.870	16.549	0.281	0.281	0.000	0.000	0.000	0.000
140	C	149	VAL	0	-0.030	-0.010	15.355	-0.072	-0.072	0.000	0.000	0.000	0.000
141	C	150	GLN	0	0.037	0.025	15.121	-0.046	-0.046	0.000	0.000	0.000	0.000
142	C	151	GLU	-1	-0.895	-0.945	14.125	-0.324	-0.324	0.000	0.000	0.000	0.000
143	C	152	ALA	0	-0.084	-0.027	11.061	-0.066	-0.066	0.000	0.000	0.000	0.000
144	C	153	HIS	0	-0.076	-0.047	8.502	-0.082	-0.082	0.000	0.000	0.000	0.000
145	C	154	LEU	0	-0.054	-0.010	12.222	-0.029	-0.029	0.000	0.000	0.000	0.000
146	C	155	THR	0	0.003	-0.015	14.766	0.038	0.038	0.000	0.000	0.000	0.000
147	C	156	GLU	-1	-0.882	-0.959	18.303	-0.211	-0.211	0.000	0.000	0.000	0.000
148	C	157	ASP	-1	-0.910	-0.956	20.132	-0.274	-0.274	0.000	0.000	0.000	0.000
149	C	158	GLN	0	-0.017	0.018	14.993	-0.028	-0.028	0.000	0.000	0.000	0.000
150	C	159	ILE	0	0.019	0.012	18.773	-0.050	-0.050	0.000	0.000	0.000	0.000
151	C	160	PHE	0	-0.038	-0.018	19.539	0.032	0.032	0.000	0.000	0.000	0.000
152	C	161	TYR	0	-0.062	-0.069	23.720	-0.010	-0.010	0.000	0.000	0.000	0.000
153	C	162	PHE	0	-0.053	-0.031	23.550	0.006	0.006	0.000	0.000	0.000	0.000
154	C	163	PRO	0	-0.041	-0.018	28.285	0.011	0.011	0.000	0.000	0.000	0.000
155	C	164	LYS	1	0.994	0.994	31.827	0.153	0.153	0.000	0.000	0.000	0.000
156	C	165	TYR	0	0.009	-0.001	34.149	0.006	0.006	0.000	0.000	0.000	0.000
157	C	166	GLY	0	0.006	0.004	35.752	-0.004	-0.004	0.000	0.000	0.000	0.000
158	C	167	PHE	0	-0.003	-0.007	31.356	-0.001	-0.001	0.000	0.000	0.000	0.000
159	C	169	GLU	-1	-0.919	-0.951	35.686	-0.109	-0.109	0.000	0.000	0.000	0.000
160	C	170	ALA	0	-0.006	-0.015	37.245	-0.001	-0.001	0.000	0.000	0.000	0.000
161	C	171	ALA	0	-0.025	-0.013	35.888	-0.002	-0.002	0.000	0.000	0.000	0.000
162	C	172	ASP	-1	-0.790	-0.873	37.954	-0.097	-0.097	0.000	0.000	0.000	0.000
163	C	173	GLN	0	0.010	-0.020	38.559	-0.003	-0.003	0.000	0.000	0.000	0.000
164	C	174	PHE	0	-0.041	-0.017	38.655	-0.001	-0.001	0.000	0.000	0.000	0.000
165	C	175	HIS	1	0.812	0.914	35.883	0.106	0.106	0.000	0.000	0.000	0.000
166	C	176	VAL	0	0.027	0.010	33.264	-0.008	-0.008	0.000	0.000	0.000	0.000
167	C	177	LEU	0	-0.023	-0.003	26.859	0.005	0.005	0.000	0.000	0.000	0.000
168	C	178	ASP	-1	-0.851	-0.947	29.500	-0.157	-0.157	0.000	0.000	0.000	0.000
169	C	179	GLU	-1	-0.896	-0.936	23.053	-0.259	-0.259	0.000	0.000	0.000	0.000
170	C	180	VAL	0	-0.022	0.005	24.627	-0.017	-0.017	0.000	0.000	0.000	0.000
171	C	181	DAR	1	0.990	0.991	26.417	0.102	0.102	0.000	0.000	0.000	0.000
172	C	182	ARG	1	0.882	0.950	20.089	0.182	0.182	0.000	0.000	0.000	0.000

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