FMO DATABASE

FMODB ID: MNQ5Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1753534.4753
FMO2-HF: Nuclear repulsion	1684644.761969
FMO2-HF: Total energy	-68889.713332
FMO2-MP2: Total energy	-69086.897938

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.
-9.242	-4.454	6.5	-2.176	-9.113	0.021

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 : 0.056 / q_NPA : 0.030

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	0.050	-0.004	3.420	-1.163	2.307	-0.001	-1.928	-1.542	0.006
4	A	597	GLY	0	0.027	0.011	6.074	-0.295	-0.295	0.000	0.000	0.000	0.000
5	A	598	MET	0	-0.044	-0.007	2.649	-1.104	-0.385	0.224	-0.211	-0.732	0.000
6	A	599	SER	0	0.016	0.024	2.444	-2.584	-0.143	6.173	-3.720	-4.894	0.014
7	A	600	GLY	0	0.008	0.008	3.240	-0.668	-4.030	0.099	4.217	-0.954	0.004
8	A	601	ILE	0	0.017	0.008	4.265	-1.063	-0.865	-0.001	-0.016	-0.181	0.000
9	A	602	GLY	0	0.036	0.007	6.355	-0.439	-0.439	0.000	0.000	0.000	0.000
10	A	603	LEU	0	-0.012	-0.015	8.207	-0.195	-0.195	0.000	0.000	0.000	0.000
11	A	604	TRP	0	0.139	0.068	10.174	-0.040	-0.040	0.000	0.000	0.000	0.000
12	A	605	LEU	0	0.026	0.038	9.409	-0.131	-0.131	0.000	0.000	0.000	0.000
13	A	606	LYS	1	0.865	0.927	10.440	0.351	0.351	0.000	0.000	0.000	0.000
14	A	607	SER	0	-0.063	-0.036	14.342	-0.040	-0.040	0.000	0.000	0.000	0.000
15	A	608	LEU	0	0.062	0.040	14.620	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	609	ARG	1	0.864	0.923	17.153	-0.075	-0.075	0.000	0.000	0.000	0.000
17	A	610	LEU	0	0.033	0.005	15.069	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	611	HIS	0	0.022	0.010	10.112	0.009	0.009	0.000	0.000	0.000	0.000
19	A	612	LYS	1	0.903	0.964	12.743	-0.211	-0.211	0.000	0.000	0.000	0.000
20	A	613	TYR	0	0.024	-0.003	13.080	-0.023	-0.023	0.000	0.000	0.000	0.000
21	A	614	ILE	0	0.047	0.032	6.407	0.091	0.091	0.000	0.000	0.000	0.000
22	A	615	GLU	-1	-0.864	-0.941	7.966	1.301	1.301	0.000	0.000	0.000	0.000
23	A	616	LEU	0	-0.028	0.011	9.570	0.154	0.154	0.000	0.000	0.000	0.000
24	A	617	PHE	0	0.039	-0.005	6.335	-0.040	-0.040	0.000	0.000	0.000	0.000
25	A	618	LYS	1	0.788	0.898	5.569	-1.848	-1.848	0.000	0.000	0.000	0.000
26	A	619	ASN	0	0.000	-0.005	3.832	1.535	2.055	0.002	-0.101	-0.421	0.000
27	A	620	MET	0	-0.028	0.022	5.327	-0.456	-0.466	-0.001	-0.005	0.017	0.000
28	A	621	THR	0	0.015	-0.002	5.369	0.102	0.102	0.000	0.000	0.000	0.000
29	A	622	TYR	0	0.027	-0.006	7.494	0.035	0.035	0.000	0.000	0.000	0.000
30	A	623	GLU	-1	-0.827	-0.928	8.570	0.583	0.583	0.000	0.000	0.000	0.000
31	A	624	GLU	-1	-0.858	-0.928	9.788	0.698	0.698	0.000	0.000	0.000	0.000
32	A	625	MET	0	0.015	0.011	9.081	0.006	0.006	0.000	0.000	0.000	0.000
33	A	626	LEU	0	-0.064	-0.038	11.274	-0.068	-0.068	0.000	0.000	0.000	0.000
34	A	627	LEU	0	-0.015	-0.005	14.260	-0.067	-0.067	0.000	0.000	0.000	0.000
35	A	628	ILE	0	-0.059	-0.012	12.206	-0.033	-0.033	0.000	0.000	0.000	0.000
36	A	629	THR	0	0.030	0.014	16.413	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	630	GLU	-1	-0.860	-0.963	19.641	0.243	0.243	0.000	0.000	0.000	0.000
38	A	631	ASP	-1	-0.897	-0.955	21.710	0.244	0.244	0.000	0.000	0.000	0.000
39	A	632	PHE	0	0.022	0.018	14.409	0.003	0.003	0.000	0.000	0.000	0.000
40	A	633	LEU	0	-0.024	-0.014	15.374	0.017	0.017	0.000	0.000	0.000	0.000
41	A	634	GLN	0	-0.018	-0.013	18.854	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	635	SER	0	-0.033	-0.012	21.227	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	636	VAL	0	-0.070	-0.021	16.262	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	637	GLY	0	-0.013	0.001	18.419	0.023	0.023	0.000	0.000	0.000	0.000
45	A	638	VAL	0	-0.054	-0.018	16.688	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	639	THR	0	-0.036	-0.026	19.563	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	640	LYN	0	0.151	0.071	22.164	0.022	0.022	0.000	0.000	0.000	0.000
48	A	641	GLY	0	0.008	0.010	24.336	0.002	0.002	0.000	0.000	0.000	0.000
49	A	642	ALA	0	-0.044	-0.034	18.782	0.002	0.002	0.000	0.000	0.000	0.000
50	A	643	SER	0	0.005	-0.003	19.387	0.036	0.036	0.000	0.000	0.000	0.000
51	A	644	HIS	0	0.056	0.037	20.444	0.011	0.011	0.000	0.000	0.000	0.000
52	A	645	LYS	1	0.899	0.952	19.928	-0.195	-0.195	0.000	0.000	0.000	0.000
53	A	646	LEU	0	0.001	-0.005	13.683	0.010	0.010	0.000	0.000	0.000	0.000
54	A	647	ALA	0	0.043	0.021	17.403	0.033	0.033	0.000	0.000	0.000	0.000
55	A	648	LEU	0	0.041	0.033	19.432	0.003	0.003	0.000	0.000	0.000	0.000
56	A	649	CYS	0	-0.121	-0.059	16.615	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	650	ILE	0	0.019	0.006	13.112	0.024	0.024	0.000	0.000	0.000	0.000
58	A	651	ASP	-1	-0.873	-0.953	16.458	0.308	0.308	0.000	0.000	0.000	0.000
59	A	652	LYS	1	0.951	0.967	19.232	-0.220	-0.220	0.000	0.000	0.000	0.000
60	A	653	LEU	0	-0.043	-0.016	12.583	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	654	LYS	1	0.856	0.943	16.688	-0.368	-0.368	0.000	0.000	0.000	0.000
62	A	655	GLU	-1	-0.850	-0.904	18.670	0.206	0.206	0.000	0.000	0.000	0.000
63	A	656	ARG	1	0.813	0.882	12.578	-0.592	-0.592	0.000	0.000	0.000	0.000
64	A	657	ALA	0	0.048	0.031	19.858	-0.022	-0.022	0.000	0.000	0.000	0.000
65	A	658	ASN	0	-0.002	-0.012	21.453	-0.030	-0.030	0.000	0.000	0.000	0.000
66	A	659	ILE	0	-0.023	-0.008	21.811	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	660	LEU	0	0.002	-0.011	19.344	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	661	ASN	0	0.002	0.006	23.915	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	662	ARG	1	0.888	0.956	26.582	-0.143	-0.143	0.000	0.000	0.000	0.000
70	A	663	VAL	0	0.027	0.012	26.082	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	664	GLU	-1	-0.915	-0.963	27.318	0.097	0.097	0.000	0.000	0.000	0.000
72	A	665	GLN	0	-0.027	-0.023	29.041	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	666	GLU	-1	-0.873	-0.974	31.902	0.080	0.080	0.000	0.000	0.000	0.000
74	A	667	LEU	0	-0.016	0.007	29.184	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	668	LEU	0	-0.053	-0.019	32.167	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	669	SER	0	-0.092	-0.034	34.998	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	670	GLY	0	-0.004	-0.003	36.679	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	671	GLN	0	-0.066	-0.029	36.396	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	672	MET	0	-0.040	0.001	29.709	0.004	0.004	0.000	0.000	0.000	0.000
80	A	673	GLU	-1	-0.879	-0.936	34.662	0.026	0.026	0.000	0.000	0.000	0.000
81	A	674	LEU	0	0.038	-0.003	30.679	0.007	0.007	0.000	0.000	0.000	0.000
82	A	675	SER	0	0.039	0.024	29.980	0.007	0.007	0.000	0.000	0.000	0.000
83	A	676	THR	0	0.036	0.018	29.733	0.003	0.003	0.000	0.000	0.000	0.000
84	A	677	ALA	0	0.041	0.014	28.045	0.011	0.011	0.000	0.000	0.000	0.000
85	A	678	VAL	0	-0.023	-0.025	25.009	0.013	0.013	0.000	0.000	0.000	0.000
86	A	679	GLU	-1	-0.940	-0.956	24.693	0.083	0.083	0.000	0.000	0.000	0.000
87	A	680	GLU	-1	-0.897	-0.964	24.353	0.155	0.155	0.000	0.000	0.000	0.000
88	A	681	LEU	0	-0.034	-0.018	21.567	0.027	0.027	0.000	0.000	0.000	0.000
89	A	682	THR	0	-0.020	-0.004	20.175	0.017	0.017	0.000	0.000	0.000	0.000
90	A	683	ASN	0	-0.080	-0.035	19.589	0.011	0.011	0.000	0.000	0.000	0.000
91	A	684	ILE	0	-0.007	-0.015	16.986	0.051	0.051	0.000	0.000	0.000	0.000
92	A	685	VAL	0	-0.022	0.011	15.414	0.080	0.080	0.000	0.000	0.000	0.000
93	A	686	LEU	0	-0.040	-0.021	13.131	0.007	0.007	0.000	0.000	0.000	0.000
94	A	687	THR	0	-0.102	-0.044	11.858	0.129	0.129	0.000	0.000	0.000	0.000
95	A	688	PRO	0	0.022	0.003	7.594	0.035	0.035	0.000	0.000	0.000	0.000
96	A	689	MET	0	0.002	0.028	9.343	-0.221	-0.221	0.000	0.000	0.000	0.000
97	A	690	LYS	1	0.882	0.931	9.455	-0.362	-0.362	0.000	0.000	0.000	0.000
98	A	691	PRO	0	0.029	0.005	9.250	-0.086	-0.086	0.000	0.000	0.000	0.000
99	A	692	LEU	0	0.055	0.049	11.973	-0.028	-0.028	0.000	0.000	0.000	0.000
100	A	693	GLU	-1	-0.924	-0.957	14.820	0.176	0.176	0.000	0.000	0.000	0.000
101	A	694	SER	0	-0.076	-0.043	13.357	0.028	0.028	0.000	0.000	0.000	0.000
102	A	695	PRO	0	-0.044	-0.030	15.649	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	696	GLY	0	0.035	0.014	18.321	0.028	0.028	0.000	0.000	0.000	0.000
104	A	697	PRO	0	0.004	0.007	20.690	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	698	PRO	0	0.034	0.024	21.763	0.021	0.021	0.000	0.000	0.000	0.000
106	A	699	GLU	-1	-0.894	-0.964	22.216	0.159	0.159	0.000	0.000	0.000	0.000
107	A	700	GLU	-1	-0.902	-0.957	20.091	0.240	0.240	0.000	0.000	0.000	0.000
108	A	701	ASN	0	-0.083	-0.029	17.193	0.072	0.072	0.000	0.000	0.000	0.000
109	A	702	ILE	0	0.029	-0.005	15.030	-0.021	-0.021	0.000	0.000	0.000	0.000
110	A	703	GLY	0	0.055	0.023	15.639	-0.028	-0.028	0.000	0.000	0.000	0.000
111	A	704	LEU	0	-0.001	-0.014	16.383	-0.056	-0.056	0.000	0.000	0.000	0.000
112	A	705	ARG	1	0.804	0.912	19.730	-0.198	-0.198	0.000	0.000	0.000	0.000
113	A	706	PHE	0	0.027	0.012	18.142	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	707	LEU	0	-0.003	-0.012	17.365	-0.030	-0.030	0.000	0.000	0.000	0.000
115	A	708	LYS	1	0.969	0.998	20.747	-0.141	-0.141	0.000	0.000	0.000	0.000
116	A	709	VAL	0	0.035	0.025	23.535	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	710	ILE	0	-0.012	0.001	20.514	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	711	ASP	-1	-0.906	-0.950	23.891	0.020	0.020	0.000	0.000	0.000	0.000
119	A	712	ILE	0	-0.024	-0.006	26.348	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	713	VAL	0	0.010	0.008	26.392	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	714	THR	0	-0.045	-0.035	25.443	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	715	ASN	0	-0.001	-0.013	28.568	-0.016	-0.016	0.000	0.000	0.000	0.000
123	A	716	THR	0	-0.008	-0.005	31.483	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	717	LEU	0	-0.024	-0.009	29.582	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	718	GLN	0	-0.055	-0.031	31.626	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	719	GLN	0	-0.064	-0.024	34.387	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	720	ASP	-1	-0.851	-0.917	36.432	0.007	0.007	0.000	0.000	0.000	0.000
128	A	721	PRO	0	-0.054	-0.043	38.067	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	722	TYR	0	-0.021	-0.022	39.791	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	723	ALA	0	0.044	0.045	34.501	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	724	VAL	0	-0.071	-0.039	34.920	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	725	GLN	0	-0.075	-0.043	35.992	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	726	ASP	-1	-0.845	-0.874	33.881	0.002	0.002	0.000	0.000	0.000	0.000
134	A	727	ASP	-1	-0.936	-0.989	32.318	-0.045	-0.045	0.000	0.000	0.000	0.000
135	A	728	GLU	-1	-0.927	-0.948	30.618	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	729	THR	0	-0.021	-0.050	29.345	0.001	0.001	0.000	0.000	0.000	0.000
137	A	730	LEU	0	-0.010	-0.005	28.204	0.001	0.001	0.000	0.000	0.000	0.000
138	A	731	GLY	0	0.041	0.017	27.318	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	732	VAL	0	-0.024	-0.009	24.100	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	733	LEU	0	0.035	0.017	23.299	0.000	0.000	0.000	0.000	0.000	0.000
141	A	734	MET	0	-0.020	-0.010	22.824	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	735	TRP	0	0.015	0.008	17.802	-0.024	-0.024	0.000	0.000	0.000	0.000
143	A	736	ILE	0	0.011	0.006	18.931	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	737	LEU	0	0.005	0.004	18.012	0.002	0.002	0.000	0.000	0.000	0.000
145	A	738	ASP	-1	-0.886	-0.943	17.688	-0.261	-0.261	0.000	0.000	0.000	0.000
146	A	739	ARG	1	0.836	0.926	13.741	0.165	0.165	0.000	0.000	0.000	0.000
147	A	740	SER	0	-0.016	-0.013	13.242	0.030	0.030	0.000	0.000	0.000	0.000
148	A	741	ILE	0	-0.051	-0.028	13.838	0.006	0.006	0.000	0.000	0.000	0.000
149	A	742	HIS	0	-0.075	-0.035	10.820	-0.131	-0.131	0.000	0.000	0.000	0.000
150	A	743	ASN	0	0.029	0.042	9.369	0.038	0.038	0.000	0.000	0.000	0.000
151	A	744	GLU	-1	-0.889	-0.963	3.671	-3.226	-2.414	0.005	-0.412	-0.406	-0.003
152	A	745	ALA	0	-0.026	0.005	8.058	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	746	PHE	0	-0.036	-0.028	10.553	-0.053	-0.053	0.000	0.000	0.000	0.000
154	A	747	MET	0	0.045	0.026	8.162	-0.067	-0.067	0.000	0.000	0.000	0.000
155	A	748	ASN	0	-0.052	-0.032	12.219	-0.109	-0.109	0.000	0.000	0.000	0.000
156	A	749	HIS	0	0.008	-0.013	15.474	0.000	0.000	0.000	0.000	0.000	0.000
157	A	750	ALA	0	0.013	0.020	14.371	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	751	SER	0	-0.019	-0.016	16.419	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	752	GLN	0	0.078	0.041	19.771	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	753	LEU	0	0.019	0.015	16.469	0.004	0.004	0.000	0.000	0.000	0.000
161	A	754	LYS	1	0.912	0.958	16.556	0.327	0.327	0.000	0.000	0.000	0.000
162	A	755	ASP	-1	-0.900	-0.941	21.148	-0.114	-0.114	0.000	0.000	0.000	0.000
163	A	756	LEU	0	-0.009	-0.009	23.555	0.001	0.001	0.000	0.000	0.000	0.000
164	A	757	LYS	1	0.932	0.945	20.173	0.185	0.185	0.000	0.000	0.000	0.000
165	A	758	PHE	0	-0.030	-0.010	24.275	0.000	0.000	0.000	0.000	0.000	0.000
166	A	759	LYS	1	0.924	0.966	26.575	0.073	0.073	0.000	0.000	0.000	0.000
167	A	760	LEU	0	0.047	0.027	26.122	0.003	0.003	0.000	0.000	0.000	0.000
168	A	761	SER	0	-0.092	-0.057	27.348	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	762	LYS	1	0.866	0.929	29.333	0.083	0.083	0.000	0.000	0.000	0.000
170	A	763	MET	0	0.010	0.037	31.287	0.004	0.004	0.000	0.000	0.000	0.000

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