FMO DATABASE

FMODB ID: VQ5R1

Calculation Name: 2O9X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2O9X

Chain ID: A

ChEMBL ID:

UniProt ID: O30064

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	161
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1723508.106821
FMO2-HF: Nuclear repulsion	1658279.88096
FMO2-HF: Total energy	-65228.22586
FMO2-MP2: Total energy	-65421.300874

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:-8:ARG)

Summations of interaction energy for fragment #1(A:-8:ARG)

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.
-145.453	-143.161	13.043	-6.445	-8.89	-0.069

Interaction energy analysis for fragmet #1(A:-8:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.874 / q_NPA : 0.924

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	-6	ASN	0	-0.024	-0.021	1.835	-35.311	-34.349	10.132	-5.691	-5.403	-0.072
4	A	-5	LEU	0	0.012	0.004	2.480	-1.739	-0.506	2.912	-0.751	-3.394	0.003
5	A	-4	TYR	0	-0.043	-0.040	4.906	5.059	5.156	-0.001	-0.003	-0.093	0.000
6	A	-3	PHE	0	0.003	0.012	8.035	2.958	2.958	0.000	0.000	0.000	0.000
7	A	-2	GLN	0	-0.053	-0.015	9.054	-3.011	-3.011	0.000	0.000	0.000	0.000
8	A	-1	GLY	0	0.086	0.028	9.868	1.389	1.389	0.000	0.000	0.000	0.000
9	A	0	HIS	0	0.020	0.017	7.429	2.744	2.744	0.000	0.000	0.000	0.000
10	A	1	MET	0	-0.011	0.014	11.366	0.667	0.667	0.000	0.000	0.000	0.000
11	A	2	ARG	1	0.923	0.974	10.668	23.817	23.817	0.000	0.000	0.000	0.000
12	A	3	GLU	-1	-0.832	-0.925	7.796	-32.862	-32.862	0.000	0.000	0.000	0.000
13	A	4	HIS	0	-0.037	-0.036	10.609	1.009	1.009	0.000	0.000	0.000	0.000
14	A	5	LEU	0	0.005	0.011	14.055	1.003	1.003	0.000	0.000	0.000	0.000
15	A	6	LYS	1	0.901	0.966	10.815	20.080	20.080	0.000	0.000	0.000	0.000
16	A	7	LEU	0	0.006	0.006	13.204	0.899	0.899	0.000	0.000	0.000	0.000
17	A	8	PHE	0	0.018	0.029	14.360	1.034	1.034	0.000	0.000	0.000	0.000
18	A	9	SER	0	-0.021	-0.031	15.993	0.636	0.636	0.000	0.000	0.000	0.000
19	A	10	LEU	0	-0.021	-0.016	12.622	0.517	0.517	0.000	0.000	0.000	0.000
20	A	11	ILE	0	-0.064	-0.027	16.833	0.647	0.647	0.000	0.000	0.000	0.000
21	A	12	PHE	0	-0.032	-0.024	19.414	0.730	0.730	0.000	0.000	0.000	0.000
22	A	13	SER	0	0.016	0.019	19.585	0.181	0.181	0.000	0.000	0.000	0.000
23	A	14	TYR	0	-0.005	0.000	21.959	0.270	0.270	0.000	0.000	0.000	0.000
24	A	15	PRO	0	0.011	0.014	21.135	-0.552	-0.552	0.000	0.000	0.000	0.000
25	A	16	ASP	-1	-0.759	-0.875	19.242	-13.514	-13.514	0.000	0.000	0.000	0.000
26	A	17	GLU	-1	-0.863	-0.919	19.369	-12.894	-12.894	0.000	0.000	0.000	0.000
27	A	18	ASP	-1	-0.794	-0.883	14.652	-18.111	-18.111	0.000	0.000	0.000	0.000
28	A	19	LYS	1	0.776	0.884	15.297	12.421	12.421	0.000	0.000	0.000	0.000
29	A	20	LEU	0	-0.005	-0.008	15.262	-0.906	-0.906	0.000	0.000	0.000	0.000
30	A	21	GLY	0	0.032	0.011	14.851	-0.434	-0.434	0.000	0.000	0.000	0.000
31	A	22	LYS	1	0.793	0.859	11.066	17.752	17.752	0.000	0.000	0.000	0.000
32	A	23	ALA	0	0.003	0.004	11.335	-1.366	-1.366	0.000	0.000	0.000	0.000
33	A	24	ILE	0	-0.015	-0.007	13.151	-0.770	-0.770	0.000	0.000	0.000	0.000
34	A	25	ALA	0	0.019	0.016	9.756	-0.412	-0.412	0.000	0.000	0.000	0.000
35	A	26	LEU	0	-0.032	-0.016	8.463	-1.717	-1.717	0.000	0.000	0.000	0.000
36	A	27	ALA	0	-0.029	-0.014	9.928	-0.666	-0.666	0.000	0.000	0.000	0.000
37	A	28	GLU	-1	-0.828	-0.895	11.866	-17.666	-17.666	0.000	0.000	0.000	0.000
38	A	29	GLY	0	-0.006	0.002	8.502	-0.324	-0.324	0.000	0.000	0.000	0.000
39	A	30	ILE	0	-0.098	-0.042	9.423	-0.412	-0.412	0.000	0.000	0.000	0.000
40	A	31	GLY	0	0.004	-0.001	11.238	1.291	1.291	0.000	0.000	0.000	0.000
41	A	32	LEU	0	-0.075	-0.041	13.788	1.860	1.860	0.000	0.000	0.000	0.000
42	A	33	THR	0	0.051	0.012	16.586	0.398	0.398	0.000	0.000	0.000	0.000
43	A	34	GLU	-1	-0.872	-0.917	18.681	-12.302	-12.302	0.000	0.000	0.000	0.000
44	A	35	ILE	0	-0.052	-0.039	17.603	0.300	0.300	0.000	0.000	0.000	0.000
45	A	36	ALA	0	0.059	0.026	16.566	-0.164	-0.164	0.000	0.000	0.000	0.000
46	A	37	GLN	0	0.001	0.005	18.261	-0.313	-0.313	0.000	0.000	0.000	0.000
47	A	38	THR	0	-0.013	-0.016	21.291	0.337	0.337	0.000	0.000	0.000	0.000
48	A	39	LEU	0	-0.049	-0.021	17.229	0.311	0.311	0.000	0.000	0.000	0.000
49	A	40	LYS	1	0.760	0.860	16.947	16.458	16.458	0.000	0.000	0.000	0.000
50	A	41	GLN	0	-0.105	-0.042	20.209	0.201	0.201	0.000	0.000	0.000	0.000
51	A	42	VAL	0	0.034	0.016	23.692	0.487	0.487	0.000	0.000	0.000	0.000
52	A	43	ASP	-1	-0.923	-0.960	25.164	-9.991	-9.991	0.000	0.000	0.000	0.000
53	A	44	ILE	0	0.053	0.034	22.848	0.167	0.167	0.000	0.000	0.000	0.000
54	A	45	GLU	-1	-0.880	-0.937	25.839	-9.501	-9.501	0.000	0.000	0.000	0.000
55	A	46	ALA	0	-0.007	-0.030	29.230	0.142	0.142	0.000	0.000	0.000	0.000
56	A	47	LEU	0	0.003	0.008	22.928	0.077	0.077	0.000	0.000	0.000	0.000
57	A	48	GLN	0	0.062	0.014	25.531	-0.371	-0.371	0.000	0.000	0.000	0.000
58	A	49	VAL	0	0.009	0.035	27.897	0.152	0.152	0.000	0.000	0.000	0.000
59	A	50	GLU	-1	-0.741	-0.843	29.549	-9.427	-9.427	0.000	0.000	0.000	0.000
60	A	51	TYR	0	0.065	0.019	24.569	0.239	0.239	0.000	0.000	0.000	0.000
61	A	52	THR	0	-0.076	-0.080	28.675	0.070	0.070	0.000	0.000	0.000	0.000
62	A	53	SER	0	-0.075	-0.030	31.341	0.272	0.272	0.000	0.000	0.000	0.000
63	A	54	LEU	0	-0.028	-0.035	29.828	0.207	0.207	0.000	0.000	0.000	0.000
64	A	55	PHE	0	-0.076	-0.037	27.197	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	56	ILE	0	-0.016	0.006	28.426	0.081	0.081	0.000	0.000	0.000	0.000
66	A	57	SER	0	0.000	-0.003	32.280	0.180	0.180	0.000	0.000	0.000	0.000
67	A	58	SER	0	-0.006	-0.022	36.000	-0.022	-0.022	0.000	0.000	0.000	0.000
68	A	59	HIS	0	0.000	0.004	37.499	0.036	0.036	0.000	0.000	0.000	0.000
69	A	60	PRO	0	-0.054	-0.009	40.714	0.181	0.181	0.000	0.000	0.000	0.000
70	A	61	SER	0	0.009	-0.011	39.273	0.019	0.019	0.000	0.000	0.000	0.000
71	A	62	VAL	0	-0.023	-0.004	34.435	0.061	0.061	0.000	0.000	0.000	0.000
72	A	63	PRO	0	-0.043	-0.003	34.339	0.043	0.043	0.000	0.000	0.000	0.000
73	A	64	CYS	0	-0.031	0.043	31.429	0.317	0.317	0.000	0.000	0.000	0.000
74	A	65	PRO	0	0.026	0.023	31.172	-0.360	-0.360	0.000	0.000	0.000	0.000
75	A	66	PRO	0	0.034	0.019	27.010	0.045	0.045	0.000	0.000	0.000	0.000
76	A	67	TYR	0	-0.081	-0.055	27.900	-0.234	-0.234	0.000	0.000	0.000	0.000
77	A	68	GLN	0	0.025	0.003	28.903	0.360	0.360	0.000	0.000	0.000	0.000
78	A	69	SER	0	-0.005	0.013	30.837	0.282	0.282	0.000	0.000	0.000	0.000
79	A	70	TYR	0	0.027	0.016	34.018	0.225	0.225	0.000	0.000	0.000	0.000
80	A	71	PHE	0	-0.034	-0.019	32.562	0.168	0.168	0.000	0.000	0.000	0.000
81	A	72	GLU	-1	-0.874	-0.910	32.293	-9.290	-9.290	0.000	0.000	0.000	0.000
82	A	73	GLU	-1	-0.813	-0.910	35.633	-8.347	-8.347	0.000	0.000	0.000	0.000
83	A	74	GLY	0	-0.015	0.011	37.755	0.256	0.256	0.000	0.000	0.000	0.000
84	A	75	SER	0	-0.052	-0.030	38.717	0.053	0.053	0.000	0.000	0.000	0.000
85	A	76	VAL	0	0.028	-0.006	33.111	-0.168	-0.168	0.000	0.000	0.000	0.000
86	A	77	TYR	0	-0.035	-0.013	30.958	0.199	0.199	0.000	0.000	0.000	0.000
87	A	78	GLY	0	0.047	0.033	34.626	0.247	0.247	0.000	0.000	0.000	0.000
88	A	79	LYS	1	0.845	0.921	34.413	8.515	8.515	0.000	0.000	0.000	0.000
89	A	80	ALA	0	0.048	0.004	31.962	-0.192	-0.192	0.000	0.000	0.000	0.000
90	A	81	SER	0	-0.060	-0.056	30.242	-0.279	-0.279	0.000	0.000	0.000	0.000
91	A	82	LEU	0	-0.020	-0.007	30.063	-0.202	-0.202	0.000	0.000	0.000	0.000
92	A	83	ARG	1	0.809	0.878	30.415	9.246	9.246	0.000	0.000	0.000	0.000
93	A	84	ALA	0	0.070	0.041	26.493	-0.253	-0.253	0.000	0.000	0.000	0.000
94	A	85	ALA	0	0.034	0.005	26.142	-0.362	-0.362	0.000	0.000	0.000	0.000
95	A	86	GLU	-1	-0.976	-0.960	26.564	-9.754	-9.754	0.000	0.000	0.000	0.000
96	A	87	LEU	0	0.010	-0.008	23.415	-0.117	-0.117	0.000	0.000	0.000	0.000
97	A	88	TYR	0	-0.006	-0.021	22.175	-0.585	-0.585	0.000	0.000	0.000	0.000
98	A	89	SER	0	0.021	0.008	22.243	-0.474	-0.474	0.000	0.000	0.000	0.000
99	A	90	LYS	1	0.822	0.913	24.278	10.294	10.294	0.000	0.000	0.000	0.000
100	A	91	TYR	0	-0.063	-0.044	19.177	0.144	0.144	0.000	0.000	0.000	0.000
101	A	92	GLY	0	-0.058	-0.027	19.533	-0.661	-0.661	0.000	0.000	0.000	0.000
102	A	93	LEU	0	0.018	0.026	16.381	-0.496	-0.496	0.000	0.000	0.000	0.000
103	A	94	ASN	0	-0.053	-0.051	18.995	1.060	1.060	0.000	0.000	0.000	0.000
104	A	95	TYR	0	-0.030	-0.038	20.412	-0.562	-0.562	0.000	0.000	0.000	0.000
105	A	96	VAL	0	-0.049	-0.019	19.430	0.486	0.486	0.000	0.000	0.000	0.000
106	A	97	TYR	0	0.014	-0.012	22.045	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	98	GLU	-1	-0.946	-0.965	23.739	-11.082	-11.082	0.000	0.000	0.000	0.000
108	A	99	SER	0	-0.070	-0.046	26.226	0.280	0.280	0.000	0.000	0.000	0.000
109	A	100	GLU	-1	-0.801	-0.883	25.249	-10.039	-10.039	0.000	0.000	0.000	0.000
110	A	101	PRO	0	-0.008	0.035	27.070	-0.153	-0.153	0.000	0.000	0.000	0.000
111	A	102	PRO	0	-0.009	-0.014	25.346	-0.295	-0.295	0.000	0.000	0.000	0.000
112	A	103	ASP	-1	-0.733	-0.838	25.424	-10.282	-10.282	0.000	0.000	0.000	0.000
113	A	104	HIS	0	0.034	0.045	24.267	-0.196	-0.196	0.000	0.000	0.000	0.000
114	A	105	ILE	0	0.038	0.021	23.142	-0.474	-0.474	0.000	0.000	0.000	0.000
115	A	106	SER	0	-0.053	-0.035	19.566	-0.652	-0.652	0.000	0.000	0.000	0.000
116	A	107	VAL	0	0.035	0.027	19.430	-0.926	-0.926	0.000	0.000	0.000	0.000
117	A	108	GLU	-1	-0.770	-0.894	19.898	-12.329	-12.329	0.000	0.000	0.000	0.000
118	A	109	LEU	0	-0.050	-0.019	18.107	-0.650	-0.650	0.000	0.000	0.000	0.000
119	A	110	GLU	-1	-0.864	-0.908	15.500	-18.157	-18.157	0.000	0.000	0.000	0.000
120	A	111	PHE	0	0.019	0.053	15.900	-1.021	-1.021	0.000	0.000	0.000	0.000
121	A	112	LEU	0	0.031	0.020	17.067	-0.574	-0.574	0.000	0.000	0.000	0.000
122	A	113	SER	0	-0.182	-0.142	13.299	-1.163	-1.163	0.000	0.000	0.000	0.000
123	A	114	MET	0	-0.073	-0.038	12.608	-1.836	-1.836	0.000	0.000	0.000	0.000
124	A	115	ASN	0	-0.053	-0.041	13.806	-1.420	-1.420	0.000	0.000	0.000	0.000
125	A	116	PRO	0	0.019	0.017	14.767	0.851	0.851	0.000	0.000	0.000	0.000
126	A	117	GLU	-1	-0.895	-0.965	16.896	-15.924	-15.924	0.000	0.000	0.000	0.000
127	A	118	LEU	0	0.002	-0.007	20.038	0.553	0.553	0.000	0.000	0.000	0.000
128	A	119	LEU	0	0.015	0.012	20.735	0.382	0.382	0.000	0.000	0.000	0.000
129	A	120	SER	0	-0.118	-0.075	22.699	0.350	0.350	0.000	0.000	0.000	0.000
130	A	121	ASP	-1	-0.938	-0.944	25.487	-10.772	-10.772	0.000	0.000	0.000	0.000
131	A	122	PHE	0	0.027	0.016	22.664	0.298	0.298	0.000	0.000	0.000	0.000
132	A	123	ARG	1	0.907	0.944	24.941	12.078	12.078	0.000	0.000	0.000	0.000
133	A	124	ASP	-1	-0.851	-0.928	27.378	-10.038	-10.038	0.000	0.000	0.000	0.000
134	A	125	TRP	0	0.085	0.059	26.799	0.329	0.329	0.000	0.000	0.000	0.000
135	A	126	PHE	0	-0.010	0.002	21.626	-0.082	-0.082	0.000	0.000	0.000	0.000
136	A	127	LEU	0	-0.099	-0.084	26.939	-0.204	-0.204	0.000	0.000	0.000	0.000
137	A	128	GLU	-1	-0.801	-0.886	29.507	-8.743	-8.743	0.000	0.000	0.000	0.000
138	A	129	PHE	0	0.000	-0.005	26.015	0.124	0.124	0.000	0.000	0.000	0.000
139	A	130	ALA	0	0.001	-0.001	27.460	0.080	0.080	0.000	0.000	0.000	0.000
140	A	131	LYS	1	0.755	0.875	28.746	8.924	8.924	0.000	0.000	0.000	0.000
141	A	133	VAL	0	0.029	0.003	27.971	0.133	0.133	0.000	0.000	0.000	0.000
142	A	134	GLU	-1	-0.855	-0.895	30.513	-9.746	-9.746	0.000	0.000	0.000	0.000
143	A	135	GLU	-1	-0.921	-0.984	31.474	-8.194	-8.194	0.000	0.000	0.000	0.000
144	A	136	LYS	1	0.781	0.866	34.281	8.456	8.456	0.000	0.000	0.000	0.000
145	A	137	SER	0	0.002	-0.020	32.182	0.172	0.172	0.000	0.000	0.000	0.000
146	A	138	GLU	-1	-0.961	-0.951	31.648	-9.101	-9.101	0.000	0.000	0.000	0.000
147	A	139	ILE	0	0.006	0.002	26.934	-0.253	-0.253	0.000	0.000	0.000	0.000
148	A	140	TYR	0	-0.050	-0.052	23.676	-0.529	-0.529	0.000	0.000	0.000	0.000
149	A	141	ALA	0	0.078	0.036	26.609	-0.423	-0.423	0.000	0.000	0.000	0.000
150	A	142	THR	0	-0.038	0.000	24.644	-0.134	-0.134	0.000	0.000	0.000	0.000
151	A	143	PHE	0	-0.002	-0.013	21.175	-0.271	-0.271	0.000	0.000	0.000	0.000
152	A	144	ALA	0	0.058	0.043	23.953	-0.295	-0.295	0.000	0.000	0.000	0.000
153	A	145	ARG	1	0.848	0.894	26.442	9.846	9.846	0.000	0.000	0.000	0.000
154	A	146	ALA	0	-0.067	-0.055	22.443	-0.199	-0.199	0.000	0.000	0.000	0.000
155	A	147	PHE	0	0.018	0.006	21.139	-0.546	-0.546	0.000	0.000	0.000	0.000
156	A	148	ARG	1	0.898	0.937	23.505	9.900	9.900	0.000	0.000	0.000	0.000
157	A	149	LYS	1	0.890	0.946	24.685	11.856	11.856	0.000	0.000	0.000	0.000
158	A	150	PHE	0	-0.032	-0.025	18.462	-0.133	-0.133	0.000	0.000	0.000	0.000
159	A	151	LEU	0	0.000	0.023	23.050	-0.249	-0.249	0.000	0.000	0.000	0.000
160	A	152	GLU	-1	-0.857	-0.901	24.440	-9.924	-9.924	0.000	0.000	0.000	0.000
161	A	153	LYS	1	0.782	0.906	20.502	14.771	14.771	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-8:ARG)