FMO DATABASE

FMODB ID: 94VQ2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1750754.75471
FMO2-HF: Nuclear repulsion	1684379.448572
FMO2-HF: Total energy	-66375.306138
FMO2-MP2: Total energy	-66571.801667

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.
-0.67	2.089	0.019	-1.318	-1.461	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 : 0.035 / 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	0.069	0.045	3.232	-0.852	1.684	0.022	-1.283	-1.276	0.003
4	C	13	ILE	0	0.006	0.019	5.314	0.439	0.518	-0.001	-0.003	-0.075	0.000
5	C	14	SER	0	-0.081	-0.048	5.642	0.458	0.458	0.000	0.000	0.000	0.000
6	C	15	THR	0	-0.052	-0.045	6.147	0.245	0.245	0.000	0.000	0.000	0.000
7	C	16	ILE	0	0.001	0.019	8.937	0.098	0.098	0.000	0.000	0.000	0.000
8	C	17	GLN	0	0.009	0.002	11.754	0.001	0.001	0.000	0.000	0.000	0.000
9	C	18	PRO	0	-0.021	-0.013	14.701	-0.010	-0.010	0.000	0.000	0.000	0.000
10	C	19	LYS	1	0.839	0.929	17.221	0.186	0.186	0.000	0.000	0.000	0.000
11	C	20	ALA	0	0.014	0.001	20.930	0.006	0.006	0.000	0.000	0.000	0.000
12	C	21	ASN	0	-0.041	-0.030	22.668	0.002	0.002	0.000	0.000	0.000	0.000
13	C	22	PHE	0	0.022	0.011	22.380	0.001	0.001	0.000	0.000	0.000	0.000
14	C	23	ASP	-1	-0.781	-0.875	24.489	-0.116	-0.116	0.000	0.000	0.000	0.000
15	C	24	ALA	0	0.013	-0.001	26.894	-0.005	-0.005	0.000	0.000	0.000	0.000
16	C	25	GLN	0	-0.031	-0.025	28.048	0.001	0.001	0.000	0.000	0.000	0.000
17	C	26	GLN	0	-0.041	-0.039	30.386	0.003	0.003	0.000	0.000	0.000	0.000
18	C	27	PHE	0	0.015	-0.008	23.853	-0.004	-0.004	0.000	0.000	0.000	0.000
19	C	28	ALA	0	0.016	0.029	28.606	-0.009	-0.009	0.000	0.000	0.000	0.000
20	C	29	GLY	0	0.003	0.015	30.907	0.005	0.005	0.000	0.000	0.000	0.000
21	C	30	THR	0	-0.001	-0.026	31.196	-0.011	-0.011	0.000	0.000	0.000	0.000
22	C	31	TRP	0	-0.024	0.011	28.140	0.001	0.001	0.000	0.000	0.000	0.000
23	C	32	LEU	0	-0.016	-0.006	29.907	-0.002	-0.002	0.000	0.000	0.000	0.000
24	C	33	LEU	0	-0.029	-0.017	22.957	-0.006	-0.006	0.000	0.000	0.000	0.000
25	C	34	VAL	0	-0.007	0.000	26.414	0.010	0.010	0.000	0.000	0.000	0.000
26	C	35	ALA	0	-0.008	-0.008	23.613	0.012	0.012	0.000	0.000	0.000	0.000
27	C	36	VAL	0	-0.034	-0.009	18.728	-0.019	-0.019	0.000	0.000	0.000	0.000
28	C	37	GLY	0	0.077	0.057	17.597	0.034	0.034	0.000	0.000	0.000	0.000
29	C	38	SER	0	-0.027	-0.020	14.232	-0.077	-0.077	0.000	0.000	0.000	0.000
30	C	39	ALA	0	0.105	0.072	12.513	0.057	0.057	0.000	0.000	0.000	0.000
31	C	40	ALA	0	-0.044	-0.025	14.629	0.013	0.013	0.000	0.000	0.000	0.000
32	C	41	ARG	1	0.926	0.967	15.952	0.303	0.303	0.000	0.000	0.000	0.000
33	C	42	PHE	0	0.036	0.013	18.414	0.032	0.032	0.000	0.000	0.000	0.000
34	C	43	LEU	0	-0.013	-0.005	18.898	0.027	0.027	0.000	0.000	0.000	0.000
35	C	44	GLN	0	0.016	0.000	19.236	-0.003	-0.003	0.000	0.000	0.000	0.000
36	C	45	GLU	-1	-0.892	-0.950	21.919	-0.203	-0.203	0.000	0.000	0.000	0.000
37	C	46	GLN	0	-0.091	-0.060	24.410	0.028	0.028	0.000	0.000	0.000	0.000
38	C	47	GLY	0	0.063	0.045	24.773	0.001	0.001	0.000	0.000	0.000	0.000
39	C	48	HIS	0	-0.039	-0.014	25.384	-0.002	-0.002	0.000	0.000	0.000	0.000
40	C	49	ARG	1	0.910	0.957	28.338	0.156	0.156	0.000	0.000	0.000	0.000
41	C	50	ALA	0	-0.014	0.006	26.591	-0.004	-0.004	0.000	0.000	0.000	0.000
42	C	51	GLU	-1	-0.798	-0.910	28.260	-0.127	-0.127	0.000	0.000	0.000	0.000
43	C	52	ALA	0	-0.017	0.024	29.481	-0.013	-0.013	0.000	0.000	0.000	0.000
44	C	53	THR	0	-0.053	-0.047	26.420	-0.001	-0.001	0.000	0.000	0.000	0.000
45	C	54	THR	0	-0.010	-0.007	29.120	-0.005	-0.005	0.000	0.000	0.000	0.000
46	C	55	LEU	0	-0.038	-0.019	25.007	-0.012	-0.012	0.000	0.000	0.000	0.000
47	C	56	HIS	0	0.012	0.007	29.046	0.006	0.006	0.000	0.000	0.000	0.000
48	C	57	VAL	0	0.041	0.024	26.726	-0.013	-0.013	0.000	0.000	0.000	0.000
49	C	58	ALA	0	0.027	0.012	29.289	0.014	0.014	0.000	0.000	0.000	0.000
50	C	59	PRO	0	0.017	0.003	28.922	-0.010	-0.010	0.000	0.000	0.000	0.000
51	C	60	GLN	0	-0.018	-0.015	28.135	0.006	0.006	0.000	0.000	0.000	0.000
52	C	61	GLY	0	-0.019	-0.008	28.667	-0.004	-0.004	0.000	0.000	0.000	0.000
53	C	62	THR	0	-0.061	-0.049	24.526	0.007	0.007	0.000	0.000	0.000	0.000
54	C	63	ALA	0	0.019	0.020	23.828	-0.016	-0.016	0.000	0.000	0.000	0.000
55	C	64	MET	0	-0.033	-0.009	23.217	0.023	0.023	0.000	0.000	0.000	0.000
56	C	65	ALA	0	0.030	0.028	25.447	-0.018	-0.018	0.000	0.000	0.000	0.000
57	C	66	VAL	0	-0.019	-0.007	24.325	0.005	0.005	0.000	0.000	0.000	0.000
58	C	67	SER	0	-0.005	-0.009	27.256	0.000	0.000	0.000	0.000	0.000	0.000
59	C	68	THR	0	-0.009	0.000	26.163	-0.004	-0.004	0.000	0.000	0.000	0.000
60	C	69	PHE	0	0.004	-0.009	28.568	0.008	0.008	0.000	0.000	0.000	0.000
61	C	70	ARG	1	0.902	0.950	26.969	0.195	0.195	0.000	0.000	0.000	0.000
62	C	71	LYS	1	0.896	0.931	31.995	0.134	0.134	0.000	0.000	0.000	0.000
63	C	72	LEU	0	-0.027	-0.007	30.684	-0.015	-0.015	0.000	0.000	0.000	0.000
64	C	73	ASP	-1	-0.893	-0.949	33.467	-0.127	-0.127	0.000	0.000	0.000	0.000
65	C	74	GLY	0	0.001	0.009	36.061	0.007	0.007	0.000	0.000	0.000	0.000
66	C	75	ILE	0	-0.008	0.000	37.496	0.004	0.004	0.000	0.000	0.000	0.000
67	C	76	CYS	0	-0.053	-0.014	34.539	-0.001	-0.001	0.000	0.000	0.000	0.000
68	C	77	TRP	0	0.001	-0.004	32.476	0.004	0.004	0.000	0.000	0.000	0.000
69	C	78	GLN	0	0.037	0.033	32.448	-0.005	-0.005	0.000	0.000	0.000	0.000
70	C	79	VAL	0	0.003	-0.008	26.351	0.002	0.002	0.000	0.000	0.000	0.000
71	C	80	ARG	1	0.868	0.951	28.232	0.131	0.131	0.000	0.000	0.000	0.000
72	C	81	GLN	0	-0.028	-0.038	21.682	-0.018	-0.018	0.000	0.000	0.000	0.000
73	C	82	LEU	0	-0.004	-0.005	23.831	0.016	0.016	0.000	0.000	0.000	0.000
74	C	83	TYR	0	0.007	0.010	20.985	-0.032	-0.032	0.000	0.000	0.000	0.000
75	C	84	GLY	0	0.022	0.005	20.811	0.027	0.027	0.000	0.000	0.000	0.000
76	C	85	ASP	-1	-0.748	-0.869	19.609	-0.238	-0.238	0.000	0.000	0.000	0.000
77	C	86	THR	0	-0.081	-0.051	15.393	-0.014	-0.014	0.000	0.000	0.000	0.000
78	C	87	GLY	0	-0.012	0.004	17.359	0.008	0.008	0.000	0.000	0.000	0.000
79	C	88	VAL	0	-0.042	-0.024	15.717	0.023	0.023	0.000	0.000	0.000	0.000
80	C	89	LEU	0	0.046	0.021	18.730	-0.028	-0.028	0.000	0.000	0.000	0.000
81	C	90	GLY	0	0.038	0.018	19.457	-0.005	-0.005	0.000	0.000	0.000	0.000
82	C	91	ARG	1	0.852	0.935	11.503	0.444	0.444	0.000	0.000	0.000	0.000
83	C	92	PHE	0	-0.024	-0.004	16.578	0.040	0.040	0.000	0.000	0.000	0.000
84	C	93	LEU	0	-0.022	-0.010	13.990	-0.082	-0.082	0.000	0.000	0.000	0.000
85	C	94	LEU	0	-0.014	0.012	16.542	0.068	0.068	0.000	0.000	0.000	0.000
86	C	95	GLN	0	0.030	-0.009	16.316	-0.051	-0.051	0.000	0.000	0.000	0.000
87	C	96	ALA	0	0.036	0.026	14.971	0.001	0.001	0.000	0.000	0.000	0.000
88	C	97	ARG	1	0.829	0.891	16.929	0.284	0.284	0.000	0.000	0.000	0.000
89	C	98	GLY	0	0.040	0.021	19.936	0.011	0.011	0.000	0.000	0.000	0.000
90	C	99	ALA	0	0.051	0.017	17.648	-0.032	-0.032	0.000	0.000	0.000	0.000
91	C	100	ARG	1	0.773	0.874	16.886	0.260	0.260	0.000	0.000	0.000	0.000
92	C	101	GLY	0	0.046	0.015	13.450	0.012	0.012	0.000	0.000	0.000	0.000
93	C	102	ALA	0	0.000	-0.009	12.453	0.014	0.014	0.000	0.000	0.000	0.000
94	C	103	VAL	0	-0.040	-0.019	12.591	-0.118	-0.118	0.000	0.000	0.000	0.000
95	C	104	HIS	0	0.034	0.034	8.725	0.315	0.315	0.000	0.000	0.000	0.000
96	C	105	VAL	0	0.006	-0.012	13.059	-0.022	-0.022	0.000	0.000	0.000	0.000
97	C	106	VAL	0	-0.001	0.002	13.033	0.019	0.019	0.000	0.000	0.000	0.000
98	C	107	VAL	0	-0.013	0.015	16.027	0.001	0.001	0.000	0.000	0.000	0.000
99	C	108	ALA	0	0.062	0.031	16.871	0.007	0.007	0.000	0.000	0.000	0.000
100	C	109	GLU	-1	-0.789	-0.890	18.938	-0.228	-0.228	0.000	0.000	0.000	0.000
101	C	110	THR	0	-0.003	-0.027	21.785	-0.006	-0.006	0.000	0.000	0.000	0.000
102	C	111	ASP	-1	-0.720	-0.821	25.100	-0.127	-0.127	0.000	0.000	0.000	0.000
103	C	112	TYR	0	-0.018	-0.015	25.929	0.003	0.003	0.000	0.000	0.000	0.000
104	C	113	GLN	0	-0.043	-0.019	29.500	0.007	0.007	0.000	0.000	0.000	0.000
105	C	114	SER	0	-0.057	-0.053	30.879	0.003	0.003	0.000	0.000	0.000	0.000
106	C	115	PHE	0	0.005	-0.011	23.987	-0.006	-0.006	0.000	0.000	0.000	0.000
107	C	116	ALA	0	0.023	0.018	23.703	0.003	0.003	0.000	0.000	0.000	0.000
108	C	117	VAL	0	0.015	0.028	18.257	-0.007	-0.007	0.000	0.000	0.000	0.000
109	C	118	LEU	0	-0.055	-0.033	18.541	0.000	0.000	0.000	0.000	0.000	0.000
110	C	119	TYR	0	0.063	0.027	12.965	-0.022	-0.022	0.000	0.000	0.000	0.000
111	C	120	LEU	0	-0.033	-0.037	13.886	0.039	0.039	0.000	0.000	0.000	0.000
112	C	121	GLU	-1	-0.756	-0.848	6.587	-3.089	-3.089	0.000	0.000	0.000	0.000
113	C	122	ARG	1	0.928	0.969	10.097	0.805	0.805	0.000	0.000	0.000	0.000
114	C	123	ALA	0	-0.031	-0.019	6.829	0.024	0.024	0.000	0.000	0.000	0.000
115	C	124	GLY	0	0.062	0.040	4.286	-0.328	-0.284	-0.001	-0.024	-0.018	0.000
116	C	125	GLN	0	-0.077	-0.037	5.238	0.577	0.677	-0.001	-0.008	-0.092	0.000
117	C	126	LEU	0	0.010	0.001	8.050	0.161	0.161	0.000	0.000	0.000	0.000
118	C	127	SER	0	-0.076	-0.046	9.685	0.150	0.150	0.000	0.000	0.000	0.000
119	C	128	VAL	0	0.034	0.016	13.483	-0.032	-0.032	0.000	0.000	0.000	0.000
120	C	129	LYS	1	0.915	0.964	16.219	0.412	0.412	0.000	0.000	0.000	0.000
121	C	130	LEU	0	0.031	0.030	19.906	0.002	0.002	0.000	0.000	0.000	0.000
122	C	131	TYR	0	0.033	0.006	21.873	-0.008	-0.008	0.000	0.000	0.000	0.000
123	C	132	ALA	0	0.030	0.010	25.853	0.005	0.005	0.000	0.000	0.000	0.000
124	C	133	ARG	1	0.772	0.877	29.291	0.143	0.143	0.000	0.000	0.000	0.000
125	C	134	SER	0	-0.012	-0.004	32.362	0.006	0.006	0.000	0.000	0.000	0.000
126	C	135	LEU	0	-0.034	-0.005	31.639	-0.007	-0.007	0.000	0.000	0.000	0.000
127	C	136	PRO	0	0.012	0.001	34.888	0.005	0.005	0.000	0.000	0.000	0.000
128	C	137	VAL	0	0.007	-0.008	28.879	-0.001	-0.001	0.000	0.000	0.000	0.000
129	C	138	SER	0	0.031	0.018	31.692	0.001	0.001	0.000	0.000	0.000	0.000
130	C	139	ASP	-1	-0.807	-0.914	30.366	-0.105	-0.105	0.000	0.000	0.000	0.000
131	C	140	SER	0	-0.010	0.003	28.471	-0.003	-0.003	0.000	0.000	0.000	0.000
132	C	141	VAL	0	-0.038	-0.011	26.312	-0.007	-0.007	0.000	0.000	0.000	0.000
133	C	142	LEU	0	-0.027	-0.010	25.412	-0.017	-0.017	0.000	0.000	0.000	0.000
134	C	143	SER	0	0.056	0.008	24.907	-0.011	-0.011	0.000	0.000	0.000	0.000
135	C	144	GLY	0	-0.007	0.007	23.249	-0.005	-0.005	0.000	0.000	0.000	0.000
136	C	145	PHE	0	-0.021	-0.024	19.588	-0.019	-0.019	0.000	0.000	0.000	0.000
137	C	146	GLU	-1	-0.831	-0.889	19.965	-0.188	-0.188	0.000	0.000	0.000	0.000
138	C	147	GLN	0	-0.044	-0.022	18.919	-0.007	-0.007	0.000	0.000	0.000	0.000
139	C	148	ARG	1	0.767	0.840	16.425	0.205	0.205	0.000	0.000	0.000	0.000
140	C	149	VAL	0	-0.041	-0.015	15.464	-0.060	-0.060	0.000	0.000	0.000	0.000
141	C	150	GLN	0	0.029	0.018	15.203	-0.023	-0.023	0.000	0.000	0.000	0.000
142	C	151	GLU	-1	-0.828	-0.893	14.118	-0.204	-0.204	0.000	0.000	0.000	0.000
143	C	152	ALA	0	-0.081	-0.035	11.290	-0.038	-0.038	0.000	0.000	0.000	0.000
144	C	153	HIS	0	-0.075	-0.037	9.889	-0.076	-0.076	0.000	0.000	0.000	0.000
145	C	154	LEU	0	-0.057	-0.009	12.027	-0.033	-0.033	0.000	0.000	0.000	0.000
146	C	155	THR	0	-0.012	-0.039	14.531	0.031	0.031	0.000	0.000	0.000	0.000
147	C	156	GLU	-1	-0.900	-0.962	18.183	-0.150	-0.150	0.000	0.000	0.000	0.000
148	C	157	ASP	-1	-0.872	-0.907	20.636	-0.212	-0.212	0.000	0.000	0.000	0.000
149	C	158	GLN	0	-0.037	-0.017	15.469	-0.033	-0.033	0.000	0.000	0.000	0.000
150	C	159	ILE	0	0.007	0.006	18.980	-0.041	-0.041	0.000	0.000	0.000	0.000
151	C	160	PHE	0	-0.008	-0.007	19.225	0.025	0.025	0.000	0.000	0.000	0.000
152	C	161	TYR	0	-0.065	-0.078	23.561	-0.012	-0.012	0.000	0.000	0.000	0.000
153	C	162	PHE	0	-0.029	-0.014	23.674	0.004	0.004	0.000	0.000	0.000	0.000
154	C	163	PRO	0	-0.023	-0.012	28.070	0.012	0.012	0.000	0.000	0.000	0.000
155	C	164	LYS	1	0.922	0.953	29.737	0.146	0.146	0.000	0.000	0.000	0.000
156	C	165	TYR	0	0.018	0.010	34.109	0.006	0.006	0.000	0.000	0.000	0.000
157	C	166	GLY	0	0.010	0.000	35.916	-0.004	-0.004	0.000	0.000	0.000	0.000
158	C	167	PHE	0	0.010	-0.001	30.927	-0.002	-0.002	0.000	0.000	0.000	0.000
159	C	169	GLU	-1	-0.909	-0.943	35.342	-0.105	-0.105	0.000	0.000	0.000	0.000
160	C	170	ALA	0	0.004	-0.004	37.287	-0.002	-0.002	0.000	0.000	0.000	0.000
161	C	171	ALA	0	-0.026	-0.019	36.320	-0.002	-0.002	0.000	0.000	0.000	0.000
162	C	172	ASP	-1	-0.780	-0.868	38.228	-0.101	-0.101	0.000	0.000	0.000	0.000
163	C	173	GLN	0	0.012	-0.008	38.787	-0.005	-0.005	0.000	0.000	0.000	0.000
164	C	174	PHE	0	-0.042	-0.014	38.782	-0.002	-0.002	0.000	0.000	0.000	0.000
165	C	175	HIS	1	0.814	0.891	36.279	0.107	0.107	0.000	0.000	0.000	0.000
166	C	176	VAL	0	0.029	0.019	33.417	-0.007	-0.007	0.000	0.000	0.000	0.000
167	C	177	LEU	0	-0.008	0.006	27.191	0.004	0.004	0.000	0.000	0.000	0.000
168	C	178	ASP	-1	-0.840	-0.937	29.568	-0.171	-0.171	0.000	0.000	0.000	0.000
169	C	179	GLU	-1	-0.822	-0.877	23.467	-0.283	-0.283	0.000	0.000	0.000	0.000
170	C	180	VAL	0	0.003	0.015	24.806	-0.018	-0.018	0.000	0.000	0.000	0.000
171	C	181	DAR	1	0.977	0.983	26.947	0.129	0.129	0.000	0.000	0.000	0.000
172	C	182	ARG	1	0.872	0.958	20.161	0.241	0.241	0.000	0.000	0.000	0.000

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