FMO DATABASE

FMODB ID: 7619K

Calculation Name: 1OXJ-A-Xray372

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: 2023-09-24

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	170
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1753162.228308
FMO2-HF: Nuclear repulsion	1684271.721042
FMO2-HF: Total energy	-68890.507266
FMO2-MP2: Total energy	-69087.585396

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:594:HIS)

Summations of interaction energy for fragment #1(A:594:HIS)

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.
-10.953	-4.872	6.505	-3.291	-9.295	0.019

Interaction energy analysis for fragmet #1(A:594:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.024

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	596	VAL	0	0.048	-0.003	3.543	-0.921	2.576	-0.009	-1.922	-1.566	0.007
4	A	597	GLY	0	0.031	0.013	6.186	-0.287	-0.287	0.000	0.000	0.000	0.000
5	A	598	MET	0	-0.038	-0.001	2.572	-1.433	-0.680	0.298	-0.236	-0.815	-0.001
6	A	599	SER	0	-0.047	-0.034	2.590	-2.072	0.239	6.100	-3.259	-5.152	0.010
7	A	600	GLY	0	0.016	0.014	3.439	-1.346	-3.243	0.110	2.580	-0.792	0.005
8	A	601	ILE	0	0.008	0.002	4.372	-0.870	-0.664	-0.001	-0.021	-0.185	0.000
9	A	602	GLY	0	0.035	0.010	6.044	-0.329	-0.329	0.000	0.000	0.000	0.000
10	A	603	LEU	0	-0.021	-0.021	7.700	-0.100	-0.100	0.000	0.000	0.000	0.000
11	A	604	TRP	0	0.136	0.070	9.987	0.010	0.010	0.000	0.000	0.000	0.000
12	A	605	LEU	0	0.034	0.029	9.263	-0.089	-0.089	0.000	0.000	0.000	0.000
13	A	606	LYS	1	0.866	0.929	10.224	0.364	0.364	0.000	0.000	0.000	0.000
14	A	607	SER	0	-0.059	-0.028	13.826	-0.025	-0.025	0.000	0.000	0.000	0.000
15	A	608	LEU	0	0.062	0.043	14.718	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	609	ARG	1	0.867	0.930	17.001	-0.046	-0.046	0.000	0.000	0.000	0.000
17	A	610	LEU	0	0.038	0.009	15.158	0.001	0.001	0.000	0.000	0.000	0.000
18	A	611	HIS	0	0.023	0.011	9.611	0.021	0.021	0.000	0.000	0.000	0.000
19	A	612	LYS	1	0.886	0.951	12.597	-0.227	-0.227	0.000	0.000	0.000	0.000
20	A	613	TYR	0	0.035	0.003	13.073	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	614	ILE	0	0.030	0.028	6.191	0.081	0.081	0.000	0.000	0.000	0.000
22	A	615	GLU	-1	-0.837	-0.921	7.945	1.644	1.644	0.000	0.000	0.000	0.000
23	A	616	LEU	0	-0.028	0.008	9.540	0.145	0.145	0.000	0.000	0.000	0.000
24	A	617	PHE	0	0.039	-0.007	6.382	-0.059	-0.059	0.000	0.000	0.000	0.000
25	A	618	LYS	1	0.784	0.898	5.595	-2.025	-2.025	0.000	0.000	0.000	0.000
26	A	619	ASN	0	0.003	-0.007	3.828	1.413	1.935	0.002	-0.103	-0.422	0.000
27	A	620	MET	0	-0.042	0.014	5.323	-0.446	-0.448	-0.001	-0.005	0.009	0.000
28	A	621	THR	0	-0.015	-0.048	5.394	0.175	0.175	0.000	0.000	0.000	0.000
29	A	622	TYR	0	0.029	-0.013	7.517	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	623	GLU	-1	-0.803	-0.902	8.546	0.584	0.584	0.000	0.000	0.000	0.000
31	A	624	GLU	-1	-0.823	-0.878	9.745	0.735	0.735	0.000	0.000	0.000	0.000
32	A	625	MET	0	0.013	0.005	9.139	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	626	LEU	0	-0.054	-0.032	11.167	-0.075	-0.075	0.000	0.000	0.000	0.000
34	A	627	LEU	0	-0.015	-0.006	14.183	-0.069	-0.069	0.000	0.000	0.000	0.000
35	A	628	ILE	0	-0.066	-0.014	12.040	-0.032	-0.032	0.000	0.000	0.000	0.000
36	A	629	THR	0	0.040	0.017	16.283	-0.027	-0.027	0.000	0.000	0.000	0.000
37	A	630	GLU	-1	-0.833	-0.933	19.644	0.236	0.236	0.000	0.000	0.000	0.000
38	A	631	ASP	-1	-0.914	-0.962	21.744	0.252	0.252	0.000	0.000	0.000	0.000
39	A	632	PHE	0	0.040	0.026	14.388	0.005	0.005	0.000	0.000	0.000	0.000
40	A	633	LEU	0	-0.029	-0.016	15.446	0.019	0.019	0.000	0.000	0.000	0.000
41	A	634	GLN	0	-0.017	-0.012	18.909	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	635	SER	0	-0.037	-0.017	21.203	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	636	VAL	0	-0.064	-0.022	16.157	0.000	0.000	0.000	0.000	0.000	0.000
44	A	637	GLY	0	-0.009	0.005	18.424	0.027	0.027	0.000	0.000	0.000	0.000
45	A	638	VAL	0	-0.058	-0.019	16.667	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	639	THR	0	-0.033	-0.016	19.582	-0.029	-0.029	0.000	0.000	0.000	0.000
47	A	640	LYN	0	0.139	0.059	22.200	0.021	0.021	0.000	0.000	0.000	0.000
48	A	641	GLY	0	0.019	0.018	24.389	0.001	0.001	0.000	0.000	0.000	0.000
49	A	642	ALA	0	-0.051	-0.037	18.838	0.000	0.000	0.000	0.000	0.000	0.000
50	A	643	SER	0	0.015	0.000	19.443	0.033	0.033	0.000	0.000	0.000	0.000
51	A	644	HIS	0	0.011	0.001	20.518	0.007	0.007	0.000	0.000	0.000	0.000
52	A	645	LYS	1	0.896	0.944	20.062	-0.171	-0.171	0.000	0.000	0.000	0.000
53	A	646	LEU	0	0.006	0.000	13.677	0.004	0.004	0.000	0.000	0.000	0.000
54	A	647	ALA	0	0.047	0.026	17.273	0.028	0.028	0.000	0.000	0.000	0.000
55	A	648	LEU	0	0.042	0.028	19.297	0.000	0.000	0.000	0.000	0.000	0.000
56	A	649	CYS	0	-0.134	-0.068	16.614	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	650	ILE	0	0.013	0.000	12.786	0.014	0.014	0.000	0.000	0.000	0.000
58	A	651	ASP	-1	-0.841	-0.914	16.359	0.286	0.286	0.000	0.000	0.000	0.000
59	A	652	LYS	1	0.947	0.966	19.214	-0.182	-0.182	0.000	0.000	0.000	0.000
60	A	653	LEU	0	-0.047	-0.020	12.491	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	654	LYS	1	0.857	0.925	16.642	-0.348	-0.348	0.000	0.000	0.000	0.000
62	A	655	GLU	-1	-0.841	-0.895	18.633	0.163	0.163	0.000	0.000	0.000	0.000
63	A	656	ARG	1	0.805	0.879	12.603	-0.481	-0.481	0.000	0.000	0.000	0.000
64	A	657	ALA	0	0.044	0.032	19.858	-0.024	-0.024	0.000	0.000	0.000	0.000
65	A	658	ASN	0	-0.002	-0.018	21.478	-0.029	-0.029	0.000	0.000	0.000	0.000
66	A	659	ILE	0	-0.031	-0.012	21.809	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	660	LEU	0	0.000	-0.010	19.382	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	661	ASN	0	0.008	0.021	23.949	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	662	ARG	1	0.814	0.893	26.623	-0.097	-0.097	0.000	0.000	0.000	0.000
70	A	663	VAL	0	0.031	0.012	26.087	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	664	GLU	-1	-0.877	-0.928	26.704	0.052	0.052	0.000	0.000	0.000	0.000
72	A	665	GLN	0	-0.016	-0.017	29.096	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	666	GLU	-1	-0.863	-0.957	31.936	0.046	0.046	0.000	0.000	0.000	0.000
74	A	667	LEU	0	-0.015	0.010	29.101	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	668	LEU	0	-0.051	-0.023	31.748	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	669	SER	0	-0.082	-0.043	34.839	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	670	GLY	0	-0.019	-0.006	36.658	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	671	GLN	0	-0.081	-0.039	36.404	0.000	0.000	0.000	0.000	0.000	0.000
79	A	672	MET	0	-0.040	0.000	29.851	0.002	0.002	0.000	0.000	0.000	0.000
80	A	673	GLU	-1	-0.869	-0.930	34.684	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	674	LEU	0	0.026	-0.006	30.707	0.004	0.004	0.000	0.000	0.000	0.000
82	A	675	SER	0	0.043	0.025	30.077	0.002	0.002	0.000	0.000	0.000	0.000
83	A	676	THR	0	0.021	0.011	29.891	0.001	0.001	0.000	0.000	0.000	0.000
84	A	677	ALA	0	0.048	0.018	28.101	0.008	0.008	0.000	0.000	0.000	0.000
85	A	678	VAL	0	-0.031	-0.025	25.371	0.006	0.006	0.000	0.000	0.000	0.000
86	A	679	GLU	-1	-0.923	-0.939	24.850	0.034	0.034	0.000	0.000	0.000	0.000
87	A	680	GLU	-1	-0.812	-0.903	24.341	0.103	0.103	0.000	0.000	0.000	0.000
88	A	681	LEU	0	-0.009	-0.005	21.487	0.019	0.019	0.000	0.000	0.000	0.000
89	A	682	THR	0	-0.017	-0.014	20.194	0.002	0.002	0.000	0.000	0.000	0.000
90	A	683	ASN	0	-0.127	-0.058	19.580	0.010	0.010	0.000	0.000	0.000	0.000
91	A	684	ILE	0	0.000	-0.012	17.106	0.048	0.048	0.000	0.000	0.000	0.000
92	A	685	VAL	0	-0.018	0.014	15.589	0.054	0.054	0.000	0.000	0.000	0.000
93	A	686	LEU	0	-0.045	-0.021	13.367	-0.026	-0.026	0.000	0.000	0.000	0.000
94	A	687	THR	0	-0.098	-0.040	11.841	0.105	0.105	0.000	0.000	0.000	0.000
95	A	688	PRO	0	0.018	0.005	7.475	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	689	MET	0	0.002	0.027	9.354	-0.144	-0.144	0.000	0.000	0.000	0.000
97	A	690	LYS	1	0.856	0.905	9.553	-0.460	-0.460	0.000	0.000	0.000	0.000
98	A	691	PRO	0	0.031	0.009	9.190	-0.091	-0.091	0.000	0.000	0.000	0.000
99	A	692	LEU	0	0.050	0.053	11.658	0.010	0.010	0.000	0.000	0.000	0.000
100	A	693	GLU	-1	-0.894	-0.939	13.817	0.014	0.014	0.000	0.000	0.000	0.000
101	A	694	SER	0	-0.068	-0.043	13.512	0.046	0.046	0.000	0.000	0.000	0.000
102	A	695	PRO	0	-0.040	-0.031	15.749	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	696	GLY	0	0.032	0.014	18.420	0.032	0.032	0.000	0.000	0.000	0.000
104	A	697	PRO	0	0.004	0.006	20.783	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	698	PRO	0	0.021	0.016	21.845	0.016	0.016	0.000	0.000	0.000	0.000
106	A	699	GLU	-1	-0.896	-0.960	22.305	0.111	0.111	0.000	0.000	0.000	0.000
107	A	700	GLU	-1	-0.899	-0.961	20.068	0.200	0.200	0.000	0.000	0.000	0.000
108	A	701	ASN	0	-0.090	-0.030	17.218	0.048	0.048	0.000	0.000	0.000	0.000
109	A	702	ILE	0	0.026	-0.006	15.143	-0.025	-0.025	0.000	0.000	0.000	0.000
110	A	703	GLY	0	0.052	0.020	15.440	-0.033	-0.033	0.000	0.000	0.000	0.000
111	A	704	LEU	0	0.008	-0.013	16.239	-0.055	-0.055	0.000	0.000	0.000	0.000
112	A	705	ARG	1	0.792	0.882	19.455	-0.126	-0.126	0.000	0.000	0.000	0.000
113	A	706	PHE	0	0.013	0.005	17.930	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	707	LEU	0	-0.007	-0.014	16.988	-0.028	-0.028	0.000	0.000	0.000	0.000
115	A	708	LYS	1	0.960	0.996	20.514	-0.060	-0.060	0.000	0.000	0.000	0.000
116	A	709	VAL	0	0.025	0.017	23.485	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	710	ILE	0	-0.008	0.005	20.428	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	711	ASP	-1	-0.901	-0.940	23.790	-0.056	-0.056	0.000	0.000	0.000	0.000
119	A	712	ILE	0	0.002	0.004	26.182	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	713	VAL	0	0.010	0.019	26.423	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	714	THR	0	-0.034	-0.036	25.498	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	715	ASN	0	-0.058	-0.040	28.539	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	716	THR	0	-0.009	-0.016	31.389	0.001	0.001	0.000	0.000	0.000	0.000
124	A	717	LEU	0	-0.011	-0.006	29.688	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	718	GLN	0	-0.045	-0.026	30.976	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	719	GLN	0	-0.065	-0.022	34.390	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	720	ASP	-1	-0.850	-0.920	36.239	-0.024	-0.024	0.000	0.000	0.000	0.000
128	A	721	PRO	0	-0.056	-0.036	38.100	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	722	TYR	0	-0.031	-0.032	39.928	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	723	ALA	0	0.049	0.056	34.430	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	724	VAL	0	-0.069	-0.048	35.094	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	725	GLN	0	-0.072	-0.041	36.189	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	726	ASP	-1	-0.830	-0.868	34.214	-0.033	-0.033	0.000	0.000	0.000	0.000
134	A	727	ASP	-1	-0.922	-0.980	32.957	-0.081	-0.081	0.000	0.000	0.000	0.000
135	A	728	GLU	-1	-0.953	-0.961	30.750	-0.040	-0.040	0.000	0.000	0.000	0.000
136	A	729	THR	0	-0.026	-0.055	29.524	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	730	LEU	0	-0.007	0.000	28.426	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	731	GLY	0	0.035	0.015	27.561	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	732	VAL	0	-0.025	-0.013	24.196	-0.018	-0.018	0.000	0.000	0.000	0.000
140	A	733	LEU	0	0.032	0.020	23.556	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	734	MET	0	-0.013	-0.002	23.002	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	735	TRP	0	0.031	0.004	17.641	-0.040	-0.040	0.000	0.000	0.000	0.000
143	A	736	ILE	0	0.019	0.009	19.215	-0.032	-0.032	0.000	0.000	0.000	0.000
144	A	737	LEU	0	0.023	0.025	18.168	-0.020	-0.020	0.000	0.000	0.000	0.000
145	A	738	ASP	-1	-0.845	-0.898	17.823	-0.403	-0.403	0.000	0.000	0.000	0.000
146	A	739	ARG	1	0.795	0.887	14.010	0.287	0.287	0.000	0.000	0.000	0.000
147	A	740	SER	0	-0.019	-0.028	13.424	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	741	ILE	0	-0.064	-0.033	13.833	-0.022	-0.022	0.000	0.000	0.000	0.000
149	A	742	HIS	0	-0.065	-0.031	11.163	-0.151	-0.151	0.000	0.000	0.000	0.000
150	A	743	ASN	0	0.016	0.034	9.524	-0.132	-0.132	0.000	0.000	0.000	0.000
151	A	744	GLU	-1	-0.818	-0.902	3.830	-5.073	-4.382	0.006	-0.325	-0.372	-0.002
152	A	745	ALA	0	-0.029	0.006	7.842	0.053	0.053	0.000	0.000	0.000	0.000
153	A	746	PHE	0	-0.029	-0.021	10.173	0.012	0.012	0.000	0.000	0.000	0.000
154	A	747	MET	0	0.046	0.027	7.783	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	748	ASN	0	-0.081	-0.054	11.912	-0.086	-0.086	0.000	0.000	0.000	0.000
156	A	749	HIS	0	0.002	-0.018	15.176	0.045	0.045	0.000	0.000	0.000	0.000
157	A	750	ALA	0	0.018	0.021	14.211	0.012	0.012	0.000	0.000	0.000	0.000
158	A	751	SER	0	-0.018	-0.013	16.292	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	752	GLN	0	0.064	0.028	19.637	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	753	LEU	0	0.020	0.019	16.367	0.013	0.013	0.000	0.000	0.000	0.000
161	A	754	LYS	1	0.917	0.961	16.164	0.481	0.481	0.000	0.000	0.000	0.000
162	A	755	ASP	-1	-0.833	-0.903	21.183	-0.157	-0.157	0.000	0.000	0.000	0.000
163	A	756	LEU	0	0.010	0.006	23.701	0.008	0.008	0.000	0.000	0.000	0.000
164	A	757	LYS	1	0.890	0.930	20.291	0.278	0.278	0.000	0.000	0.000	0.000
165	A	758	PHE	0	-0.032	-0.013	24.373	0.007	0.007	0.000	0.000	0.000	0.000
166	A	759	LYS	1	0.872	0.922	26.685	0.145	0.145	0.000	0.000	0.000	0.000
167	A	760	LEU	0	0.044	0.021	26.175	0.008	0.008	0.000	0.000	0.000	0.000
168	A	761	SER	0	-0.097	-0.053	27.556	0.003	0.003	0.000	0.000	0.000	0.000
169	A	762	LYS	1	0.853	0.923	29.529	0.123	0.123	0.000	0.000	0.000	0.000
170	A	763	MET	0	0.014	0.042	31.153	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:594:HIS)