FMO DATABASE

FMODB ID: 59L8Z

Calculation Name: 1OXJ-A-Xray315

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1OXJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q23972

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	172
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1761508.271481
FMO2-HF: Nuclear repulsion	1692447.659185
FMO2-HF: Total energy	-69060.612296
FMO2-MP2: Total energy	-69258.31637

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:593:ACE )

Summations of interaction energy for fragment #1(A:593: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.
0.565	1.235	-0.006	-0.323	-0.342	0

Interaction energy analysis for fragmet #1(A:593:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.005

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	A	595	MET	0	0.039	0.038	3.852	1.200	1.870	-0.006	-0.323	-0.342
4	A	596	VAL	0	0.047	-0.003	7.036	-0.017	-0.017	0.000	0.000	0.000
5	A	597	GLY	0	0.030	0.013	10.237	-0.005	-0.005	0.000	0.000	0.000
6	A	598	MET	0	-0.049	-0.008	8.050	0.111	0.111	0.000	0.000	0.000
7	A	599	SER	0	0.028	0.019	6.809	-0.224	-0.224	0.000	0.000	0.000
8	A	600	GLY	0	0.011	0.015	7.812	0.075	0.075	0.000	0.000	0.000
9	A	601	ILE	0	0.013	0.006	8.438	0.150	0.150	0.000	0.000	0.000
10	A	602	GLY	0	0.043	0.009	9.912	0.121	0.121	0.000	0.000	0.000
11	A	603	LEU	0	-0.012	-0.015	11.258	0.101	0.101	0.000	0.000	0.000
12	A	604	TRP	0	0.138	0.068	13.936	0.040	0.040	0.000	0.000	0.000
13	A	605	LEU	0	0.027	0.039	12.535	0.061	0.061	0.000	0.000	0.000
14	A	606	LYS	1	0.866	0.928	13.349	0.270	0.270	0.000	0.000	0.000
15	A	607	SER	0	-0.067	-0.036	17.196	0.037	0.037	0.000	0.000	0.000
16	A	608	LEU	0	0.059	0.038	18.732	0.025	0.025	0.000	0.000	0.000
17	A	609	ARG	1	0.867	0.925	20.326	0.130	0.130	0.000	0.000	0.000
18	A	610	LEU	0	0.031	0.004	18.382	0.015	0.015	0.000	0.000	0.000
19	A	611	HIS	0	0.021	0.009	12.153	-0.060	-0.060	0.000	0.000	0.000
20	A	612	LYS	1	0.904	0.965	14.464	0.123	0.123	0.000	0.000	0.000
21	A	613	TYR	0	0.024	-0.003	15.225	0.024	0.024	0.000	0.000	0.000
22	A	614	ILE	0	0.050	0.033	8.870	-0.028	-0.028	0.000	0.000	0.000
23	A	615	GLU	-1	-0.866	-0.941	9.159	-0.573	-0.573	0.000	0.000	0.000
24	A	616	LEU	0	-0.028	0.011	10.642	-0.033	-0.033	0.000	0.000	0.000
25	A	617	PHE	0	0.037	-0.006	9.909	0.034	0.034	0.000	0.000	0.000
26	A	618	LYS	1	0.794	0.902	5.400	0.618	0.618	0.000	0.000	0.000
27	A	619	ASN	0	0.000	-0.005	5.983	-0.737	-0.737	0.000	0.000	0.000
28	A	620	MET	0	-0.028	0.021	7.708	0.182	0.182	0.000	0.000	0.000
29	A	621	THR	0	0.012	-0.005	9.456	-0.189	-0.189	0.000	0.000	0.000
30	A	622	TYR	0	0.027	-0.006	11.484	0.035	0.035	0.000	0.000	0.000
31	A	623	GLU	-1	-0.828	-0.928	13.550	-0.291	-0.291	0.000	0.000	0.000
32	A	624	GLU	-1	-0.857	-0.927	13.227	-0.377	-0.377	0.000	0.000	0.000
33	A	625	MET	0	0.015	0.010	13.883	0.007	0.007	0.000	0.000	0.000
34	A	626	LEU	0	-0.064	-0.036	15.754	0.040	0.040	0.000	0.000	0.000
35	A	627	LEU	0	-0.013	-0.005	18.750	0.035	0.035	0.000	0.000	0.000
36	A	628	ILE	0	-0.063	-0.013	15.966	0.018	0.018	0.000	0.000	0.000
37	A	629	THR	0	0.035	0.014	20.384	0.011	0.011	0.000	0.000	0.000
38	A	630	GLU	-1	-0.862	-0.964	23.248	-0.126	-0.126	0.000	0.000	0.000
39	A	631	ASP	-1	-0.896	-0.954	25.285	-0.111	-0.111	0.000	0.000	0.000
40	A	632	PHE	0	0.022	0.019	17.386	0.000	0.000	0.000	0.000	0.000
41	A	633	LEU	0	-0.022	-0.014	18.847	-0.006	-0.006	0.000	0.000	0.000
42	A	634	GLN	0	-0.020	-0.013	21.823	0.003	0.003	0.000	0.000	0.000
43	A	635	SER	0	-0.034	-0.012	23.913	0.012	0.012	0.000	0.000	0.000
44	A	636	VAL	0	-0.071	-0.022	18.660	0.006	0.006	0.000	0.000	0.000
45	A	637	GLY	0	-0.011	0.001	19.983	-0.008	-0.008	0.000	0.000	0.000
46	A	638	VAL	0	-0.054	-0.019	19.244	0.001	0.001	0.000	0.000	0.000
47	A	639	THR	0	-0.032	-0.025	21.852	0.009	0.009	0.000	0.000	0.000
48	A	640	LYN	0	0.148	0.070	24.977	-0.014	-0.014	0.000	0.000	0.000
49	A	641	GLY	0	0.007	0.011	27.536	-0.002	-0.002	0.000	0.000	0.000
50	A	642	ALA	0	-0.042	-0.033	21.790	-0.004	-0.004	0.000	0.000	0.000
51	A	643	SER	0	-0.002	-0.006	22.872	-0.019	-0.019	0.000	0.000	0.000
52	A	644	HIS	0	0.062	0.038	23.945	-0.007	-0.007	0.000	0.000	0.000
53	A	645	LYS	1	0.902	0.954	23.600	0.146	0.146	0.000	0.000	0.000
54	A	646	LEU	0	-0.003	-0.006	17.508	-0.008	-0.008	0.000	0.000	0.000
55	A	647	ALA	0	0.042	0.022	21.691	-0.014	-0.014	0.000	0.000	0.000
56	A	648	LEU	0	0.041	0.033	23.612	-0.001	-0.001	0.000	0.000	0.000
57	A	649	CYS	0	-0.115	-0.057	21.221	0.003	0.003	0.000	0.000	0.000
58	A	650	ILE	0	0.018	0.006	17.625	-0.009	-0.009	0.000	0.000	0.000
59	A	651	ASP	-1	-0.875	-0.953	21.340	-0.155	-0.155	0.000	0.000	0.000
60	A	652	LYS	1	0.954	0.968	24.297	0.137	0.137	0.000	0.000	0.000
61	A	653	LEU	0	-0.047	-0.017	17.774	0.001	0.001	0.000	0.000	0.000
62	A	654	LYS	1	0.855	0.943	22.080	0.188	0.188	0.000	0.000	0.000
63	A	655	GLU	-1	-0.848	-0.904	24.111	-0.108	-0.108	0.000	0.000	0.000
64	A	656	ARG	1	0.810	0.880	18.073	0.261	0.261	0.000	0.000	0.000
65	A	657	ALA	0	0.050	0.032	25.396	0.009	0.009	0.000	0.000	0.000
66	A	658	ASN	0	-0.003	-0.012	26.976	0.014	0.014	0.000	0.000	0.000
67	A	659	ILE	0	-0.024	-0.009	27.251	0.008	0.008	0.000	0.000	0.000
68	A	660	LEU	0	0.002	-0.011	24.525	0.006	0.006	0.000	0.000	0.000
69	A	661	ASN	0	0.002	0.006	29.176	0.010	0.010	0.000	0.000	0.000
70	A	662	ARG	1	0.888	0.957	31.918	0.091	0.091	0.000	0.000	0.000
71	A	663	VAL	0	0.026	0.012	31.135	0.005	0.005	0.000	0.000	0.000
72	A	664	GLU	-1	-0.912	-0.962	32.281	-0.067	-0.067	0.000	0.000	0.000
73	A	665	GLN	0	-0.029	-0.023	34.044	0.007	0.007	0.000	0.000	0.000
74	A	666	GLU	-1	-0.880	-0.977	37.085	-0.059	-0.059	0.000	0.000	0.000
75	A	667	LEU	0	-0.013	0.009	34.024	0.003	0.003	0.000	0.000	0.000
76	A	668	LEU	0	-0.051	-0.019	36.974	0.004	0.004	0.000	0.000	0.000
77	A	669	SER	0	-0.092	-0.035	39.821	0.004	0.004	0.000	0.000	0.000
78	A	670	GLY	0	-0.003	-0.002	41.548	0.003	0.003	0.000	0.000	0.000
79	A	671	GLN	0	-0.066	-0.029	41.520	0.001	0.001	0.000	0.000	0.000
80	A	672	MET	0	-0.042	-0.001	34.829	-0.003	-0.003	0.000	0.000	0.000
81	A	673	GLU	-1	-0.877	-0.935	39.422	-0.043	-0.043	0.000	0.000	0.000
82	A	674	LEU	0	0.039	-0.003	35.700	-0.005	-0.005	0.000	0.000	0.000
83	A	675	SER	0	0.039	0.024	34.778	-0.005	-0.005	0.000	0.000	0.000
84	A	676	THR	0	0.038	0.020	34.291	-0.003	-0.003	0.000	0.000	0.000
85	A	677	ALA	0	0.042	0.014	32.823	-0.006	-0.006	0.000	0.000	0.000
86	A	678	VAL	0	-0.028	-0.027	29.835	-0.008	-0.008	0.000	0.000	0.000
87	A	679	GLU	-1	-0.935	-0.955	29.285	-0.086	-0.086	0.000	0.000	0.000
88	A	680	GLU	-1	-0.898	-0.964	28.886	-0.108	-0.108	0.000	0.000	0.000
89	A	681	LEU	0	-0.034	-0.018	26.353	-0.014	-0.014	0.000	0.000	0.000
90	A	682	THR	0	-0.018	-0.002	24.685	-0.015	-0.015	0.000	0.000	0.000
91	A	683	ASN	0	-0.080	-0.035	23.855	-0.017	-0.017	0.000	0.000	0.000
92	A	684	ILE	0	-0.007	-0.016	22.150	-0.018	-0.018	0.000	0.000	0.000
93	A	685	VAL	0	-0.026	0.011	20.286	-0.028	-0.028	0.000	0.000	0.000
94	A	686	LEU	0	-0.038	-0.020	17.517	-0.015	-0.015	0.000	0.000	0.000
95	A	687	THR	0	-0.100	-0.044	16.272	-0.047	-0.047	0.000	0.000	0.000
96	A	688	PRO	0	0.021	0.003	13.073	-0.001	-0.001	0.000	0.000	0.000
97	A	689	MET	0	0.001	0.028	14.442	0.052	0.052	0.000	0.000	0.000
98	A	690	LYS	1	0.885	0.931	14.324	0.236	0.236	0.000	0.000	0.000
99	A	691	PRO	0	0.026	0.004	13.539	0.021	0.021	0.000	0.000	0.000
100	A	692	LEU	0	0.060	0.052	16.211	0.004	0.004	0.000	0.000	0.000
101	A	693	GLU	-1	-0.926	-0.957	18.495	-0.094	-0.094	0.000	0.000	0.000
102	A	694	SER	0	-0.076	-0.044	17.633	-0.009	-0.009	0.000	0.000	0.000
103	A	695	PRO	0	-0.045	-0.031	19.715	0.005	0.005	0.000	0.000	0.000
104	A	696	GLY	0	0.036	0.014	22.719	-0.012	-0.012	0.000	0.000	0.000
105	A	697	PRO	0	0.003	0.005	25.263	0.006	0.006	0.000	0.000	0.000
106	A	698	PRO	0	0.034	0.025	26.602	-0.009	-0.009	0.000	0.000	0.000
107	A	699	GLU	-1	-0.893	-0.963	27.160	-0.084	-0.084	0.000	0.000	0.000
108	A	700	GLU	-1	-0.901	-0.957	25.459	-0.119	-0.119	0.000	0.000	0.000
109	A	701	ASN	0	-0.084	-0.029	21.836	-0.028	-0.028	0.000	0.000	0.000
110	A	702	ILE	0	0.029	-0.005	20.319	0.007	0.007	0.000	0.000	0.000
111	A	703	GLY	0	0.059	0.023	20.320	0.007	0.007	0.000	0.000	0.000
112	A	704	LEU	0	-0.001	-0.014	21.096	0.015	0.015	0.000	0.000	0.000
113	A	705	ARG	1	0.802	0.911	24.359	0.103	0.103	0.000	0.000	0.000
114	A	706	PHE	0	0.023	0.011	22.952	0.005	0.005	0.000	0.000	0.000
115	A	707	LEU	0	0.002	-0.011	22.391	0.008	0.008	0.000	0.000	0.000
116	A	708	LYS	1	0.970	0.998	25.754	0.084	0.084	0.000	0.000	0.000
117	A	709	VAL	0	0.036	0.025	28.364	0.007	0.007	0.000	0.000	0.000
118	A	710	ILE	0	-0.017	0.000	25.683	0.006	0.006	0.000	0.000	0.000
119	A	711	ASP	-1	-0.902	-0.948	29.025	-0.055	-0.055	0.000	0.000	0.000
120	A	712	ILE	0	-0.023	-0.005	31.522	0.005	0.005	0.000	0.000	0.000
121	A	713	VAL	0	0.012	0.008	31.374	0.004	0.004	0.000	0.000	0.000
122	A	714	THR	0	-0.048	-0.036	30.736	0.006	0.006	0.000	0.000	0.000
123	A	715	ASN	0	0.000	-0.013	33.825	0.005	0.005	0.000	0.000	0.000
124	A	716	THR	0	-0.010	-0.006	36.707	0.003	0.003	0.000	0.000	0.000
125	A	717	LEU	0	-0.025	-0.010	34.772	0.002	0.002	0.000	0.000	0.000
126	A	718	GLN	0	-0.054	-0.030	36.950	0.005	0.005	0.000	0.000	0.000
127	A	719	GLN	0	-0.065	-0.024	39.680	0.002	0.002	0.000	0.000	0.000
128	A	720	ASP	-1	-0.848	-0.917	41.602	-0.034	-0.034	0.000	0.000	0.000
129	A	721	PRO	0	-0.059	-0.044	43.264	0.001	0.001	0.000	0.000	0.000
130	A	722	TYR	0	-0.021	-0.023	44.900	0.002	0.002	0.000	0.000	0.000
131	A	723	ALA	0	0.045	0.045	39.683	-0.001	-0.001	0.000	0.000	0.000
132	A	724	VAL	0	-0.065	-0.038	39.989	-0.001	-0.001	0.000	0.000	0.000
133	A	725	GLN	0	-0.076	-0.044	41.000	0.001	0.001	0.000	0.000	0.000
134	A	726	ASP	-1	-0.844	-0.874	38.650	-0.046	-0.046	0.000	0.000	0.000
135	A	727	ASP	-1	-0.935	-0.988	36.989	-0.039	-0.039	0.000	0.000	0.000
136	A	728	GLU	-1	-0.927	-0.948	35.050	-0.054	-0.054	0.000	0.000	0.000
137	A	729	THR	0	-0.021	-0.051	34.019	-0.006	-0.006	0.000	0.000	0.000
138	A	730	LEU	0	-0.009	-0.004	33.086	-0.005	-0.005	0.000	0.000	0.000
139	A	731	GLY	0	0.043	0.018	32.211	-0.002	-0.002	0.000	0.000	0.000
140	A	732	VAL	0	-0.026	-0.010	28.653	-0.005	-0.005	0.000	0.000	0.000
141	A	733	LEU	0	0.038	0.018	28.135	-0.008	-0.008	0.000	0.000	0.000
142	A	734	MET	0	-0.022	-0.010	27.913	-0.004	-0.004	0.000	0.000	0.000
143	A	735	TRP	0	0.015	0.008	21.985	-0.006	-0.006	0.000	0.000	0.000
144	A	736	ILE	0	0.012	0.006	23.832	-0.011	-0.011	0.000	0.000	0.000
145	A	737	LEU	0	0.005	0.005	23.124	-0.010	-0.010	0.000	0.000	0.000
146	A	738	ASP	-1	-0.889	-0.944	22.925	-0.064	-0.064	0.000	0.000	0.000
147	A	739	ARG	1	0.832	0.924	18.421	0.106	0.106	0.000	0.000	0.000
148	A	740	SER	0	-0.008	-0.011	18.385	-0.021	-0.021	0.000	0.000	0.000
149	A	741	ILE	0	-0.056	-0.030	19.158	-0.002	-0.002	0.000	0.000	0.000
150	A	742	HIS	0	-0.072	-0.034	15.801	0.011	0.011	0.000	0.000	0.000
151	A	743	ASN	0	0.030	0.042	14.592	-0.056	-0.056	0.000	0.000	0.000
152	A	744	GLU	-1	-0.889	-0.961	8.926	-0.328	-0.328	0.000	0.000	0.000
153	A	745	ALA	0	-0.027	0.005	13.268	0.029	0.029	0.000	0.000	0.000
154	A	746	PHE	0	-0.037	-0.029	15.394	0.022	0.022	0.000	0.000	0.000
155	A	747	MET	0	0.046	0.027	12.384	0.030	0.030	0.000	0.000	0.000
156	A	748	ASN	0	-0.054	-0.032	17.149	0.029	0.029	0.000	0.000	0.000
157	A	749	HIS	0	0.007	-0.016	20.378	0.011	0.011	0.000	0.000	0.000
158	A	750	ALA	0	0.015	0.021	19.489	0.003	0.003	0.000	0.000	0.000
159	A	751	SER	0	-0.019	-0.015	21.575	0.006	0.006	0.000	0.000	0.000
160	A	752	GLN	0	0.077	0.040	24.786	0.004	0.004	0.000	0.000	0.000
161	A	753	LEU	0	0.020	0.015	21.764	0.000	0.000	0.000	0.000	0.000
162	A	754	LYS	1	0.910	0.957	21.291	0.020	0.020	0.000	0.000	0.000
163	A	755	ASP	-1	-0.898	-0.940	26.335	-0.020	-0.020	0.000	0.000	0.000
164	A	756	LEU	0	-0.009	-0.008	28.878	0.002	0.002	0.000	0.000	0.000
165	A	757	LYS	1	0.932	0.944	25.143	0.049	0.049	0.000	0.000	0.000
166	A	758	PHE	0	-0.033	-0.010	29.528	0.003	0.003	0.000	0.000	0.000
167	A	759	LYS	1	0.926	0.968	31.740	0.026	0.026	0.000	0.000	0.000
168	A	760	LEU	0	0.045	0.025	31.379	0.001	0.001	0.000	0.000	0.000
169	A	761	SER	0	-0.093	-0.057	32.428	0.002	0.002	0.000	0.000	0.000
170	A	762	LYS	1	0.868	0.927	34.445	0.019	0.019	0.000	0.000	0.000
171	A	763	MET	0	-0.005	0.025	36.508	0.002	0.002	0.000	0.000	0.000
172	A	764	NME	0	0.010	0.014	39.708	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:593:ACE )