FMO DATABASE

FMODB ID: 2NVYR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1758169.007599
FMO2-HF: Nuclear repulsion	1689278.198474
FMO2-HF: Total energy	-68890.809126
FMO2-MP2: Total energy	-69087.80425

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.
-12.88	-6.725	6.648	-3.843	-8.96	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 : 0.046 / q_NPA : 0.028

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	0.025	-0.004	3.821	0.033	3.050	-0.004	-1.653	-1.361	0.005
4	A	597	GLY	0	0.060	0.027	5.882	-0.430	-0.430	0.000	0.000	0.000	0.000
5	A	598	MET	0	-0.047	-0.009	2.848	-1.496	-0.795	0.135	-0.177	-0.659	-0.001
6	A	599	SER	0	-0.056	-0.041	2.559	-2.152	-0.257	6.440	-3.197	-5.138	0.014
7	A	600	GLY	0	0.042	0.021	3.644	-1.733	-2.651	0.070	1.597	-0.749	0.003
8	A	601	ILE	0	0.030	0.020	4.310	-0.870	-0.697	-0.001	-0.019	-0.153	0.000
9	A	602	GLY	0	0.023	0.007	5.938	-0.359	-0.359	0.000	0.000	0.000	0.000
10	A	603	LEU	0	-0.054	-0.024	7.285	-0.321	-0.321	0.000	0.000	0.000	0.000
11	A	604	TRP	0	0.138	0.062	10.055	0.001	0.001	0.000	0.000	0.000	0.000
12	A	605	LEU	0	0.046	0.030	9.199	-0.137	-0.137	0.000	0.000	0.000	0.000
13	A	606	LYS	1	0.820	0.911	9.770	-0.173	-0.173	0.000	0.000	0.000	0.000
14	A	607	SER	0	-0.035	-0.015	13.869	-0.040	-0.040	0.000	0.000	0.000	0.000
15	A	608	LEU	0	0.057	0.031	14.395	-0.035	-0.035	0.000	0.000	0.000	0.000
16	A	609	ARG	1	0.869	0.927	16.845	-0.174	-0.174	0.000	0.000	0.000	0.000
17	A	610	LEU	0	0.032	0.011	14.915	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	611	HIS	0	0.011	0.000	9.757	0.065	0.065	0.000	0.000	0.000	0.000
19	A	612	LYS	1	0.877	0.943	12.617	-0.336	-0.336	0.000	0.000	0.000	0.000
20	A	613	TYR	0	0.048	0.016	13.207	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	614	ILE	0	0.005	0.014	6.235	0.073	0.073	0.000	0.000	0.000	0.000
22	A	615	GLU	-1	-0.821	-0.908	8.017	2.292	2.292	0.000	0.000	0.000	0.000
23	A	616	LEU	0	-0.022	0.008	9.318	0.099	0.099	0.000	0.000	0.000	0.000
24	A	617	PHE	0	0.041	-0.006	6.395	-0.127	-0.127	0.000	0.000	0.000	0.000
25	A	618	LYS	1	0.759	0.886	4.988	-2.845	-2.659	-0.001	-0.013	-0.171	0.000
26	A	619	ASN	0	0.018	-0.006	3.770	1.310	1.815	0.004	-0.130	-0.379	-0.001
27	A	620	MET	0	-0.044	0.016	5.182	-0.464	-0.456	-0.001	-0.005	-0.001	0.000
28	A	621	THR	0	-0.004	-0.049	5.269	0.282	0.282	0.000	0.000	0.000	0.000
29	A	622	TYR	0	0.026	-0.015	7.619	0.022	0.022	0.000	0.000	0.000	0.000
30	A	623	GLU	-1	-0.777	-0.882	8.829	0.739	0.739	0.000	0.000	0.000	0.000
31	A	624	GLU	-1	-0.831	-0.884	9.633	0.823	0.823	0.000	0.000	0.000	0.000
32	A	625	MET	0	0.003	0.000	8.970	0.023	0.023	0.000	0.000	0.000	0.000
33	A	626	LEU	0	-0.028	-0.021	11.078	-0.093	-0.093	0.000	0.000	0.000	0.000
34	A	627	LEU	0	-0.015	-0.006	14.169	-0.089	-0.089	0.000	0.000	0.000	0.000
35	A	628	ILE	0	-0.052	-0.003	11.772	-0.041	-0.041	0.000	0.000	0.000	0.000
36	A	629	THR	0	0.042	0.019	16.060	-0.035	-0.035	0.000	0.000	0.000	0.000
37	A	630	GLU	-1	-0.830	-0.924	19.291	0.320	0.320	0.000	0.000	0.000	0.000
38	A	631	ASP	-1	-0.905	-0.957	21.570	0.321	0.321	0.000	0.000	0.000	0.000
39	A	632	PHE	0	0.043	0.030	13.968	0.004	0.004	0.000	0.000	0.000	0.000
40	A	633	LEU	0	-0.015	-0.010	15.281	0.025	0.025	0.000	0.000	0.000	0.000
41	A	634	GLN	0	-0.033	-0.027	18.559	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	635	SER	0	-0.033	-0.012	20.731	-0.020	-0.020	0.000	0.000	0.000	0.000
43	A	636	VAL	0	-0.062	-0.018	15.644	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	637	GLY	0	-0.013	0.002	18.153	0.030	0.030	0.000	0.000	0.000	0.000
45	A	638	VAL	0	-0.075	-0.034	16.644	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	639	THR	0	-0.028	-0.020	19.620	-0.033	-0.033	0.000	0.000	0.000	0.000
47	A	640	LYN	0	0.136	0.058	22.200	0.023	0.023	0.000	0.000	0.000	0.000
48	A	641	GLY	0	0.026	0.021	23.933	0.005	0.005	0.000	0.000	0.000	0.000
49	A	642	ALA	0	-0.061	-0.036	19.075	0.000	0.000	0.000	0.000	0.000	0.000
50	A	643	SER	0	0.032	0.010	19.463	0.046	0.046	0.000	0.000	0.000	0.000
51	A	644	HIS	0	0.007	-0.002	20.346	0.011	0.011	0.000	0.000	0.000	0.000
52	A	645	LYS	1	0.882	0.942	19.866	-0.289	-0.289	0.000	0.000	0.000	0.000
53	A	646	LEU	0	0.012	0.001	13.517	0.010	0.010	0.000	0.000	0.000	0.000
54	A	647	ALA	0	0.040	0.025	17.043	0.037	0.037	0.000	0.000	0.000	0.000
55	A	648	LEU	0	0.066	0.037	19.057	0.007	0.007	0.000	0.000	0.000	0.000
56	A	649	CYS	0	-0.133	-0.063	16.382	-0.024	-0.024	0.000	0.000	0.000	0.000
57	A	650	ILE	0	0.012	-0.006	12.485	0.028	0.028	0.000	0.000	0.000	0.000
58	A	651	ASP	-1	-0.841	-0.914	16.016	0.389	0.389	0.000	0.000	0.000	0.000
59	A	652	LYS	1	0.950	0.968	18.762	-0.279	-0.279	0.000	0.000	0.000	0.000
60	A	653	LEU	0	-0.041	-0.023	12.000	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	654	LYS	1	0.832	0.928	16.133	-0.452	-0.452	0.000	0.000	0.000	0.000
62	A	655	GLU	-1	-0.836	-0.911	18.512	0.217	0.217	0.000	0.000	0.000	0.000
63	A	656	ARG	1	0.799	0.879	12.287	-0.641	-0.641	0.000	0.000	0.000	0.000
64	A	657	ALA	0	0.052	0.041	19.638	-0.029	-0.029	0.000	0.000	0.000	0.000
65	A	658	ASN	0	-0.021	-0.029	21.421	-0.038	-0.038	0.000	0.000	0.000	0.000
66	A	659	ILE	0	-0.034	-0.017	21.475	-0.022	-0.022	0.000	0.000	0.000	0.000
67	A	660	LEU	0	-0.008	0.000	19.137	-0.022	-0.022	0.000	0.000	0.000	0.000
68	A	661	ASN	0	0.031	0.023	23.688	-0.027	-0.027	0.000	0.000	0.000	0.000
69	A	662	ARG	1	0.818	0.903	26.369	-0.138	-0.138	0.000	0.000	0.000	0.000
70	A	663	VAL	0	0.033	0.006	25.695	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	664	GLU	-1	-0.846	-0.901	26.075	0.068	0.068	0.000	0.000	0.000	0.000
72	A	665	GLN	0	-0.018	-0.012	28.710	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	666	GLU	-1	-0.857	-0.941	31.584	0.074	0.074	0.000	0.000	0.000	0.000
74	A	667	LEU	0	-0.012	0.002	29.045	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	668	LEU	0	-0.044	-0.019	31.351	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	669	SER	0	-0.066	-0.039	34.540	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	670	GLY	0	-0.018	-0.004	36.501	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	671	GLN	0	-0.085	-0.048	36.056	0.001	0.001	0.000	0.000	0.000	0.000
79	A	672	MET	0	-0.049	-0.002	29.317	0.004	0.004	0.000	0.000	0.000	0.000
80	A	673	GLU	-1	-0.864	-0.935	34.247	0.009	0.009	0.000	0.000	0.000	0.000
81	A	674	LEU	0	0.010	-0.003	31.117	0.005	0.005	0.000	0.000	0.000	0.000
82	A	675	SER	0	0.051	0.027	30.101	0.003	0.003	0.000	0.000	0.000	0.000
83	A	676	THR	0	0.033	0.016	29.346	0.002	0.002	0.000	0.000	0.000	0.000
84	A	677	ALA	0	0.045	0.017	27.698	0.013	0.013	0.000	0.000	0.000	0.000
85	A	678	VAL	0	-0.019	-0.009	25.612	0.008	0.008	0.000	0.000	0.000	0.000
86	A	679	GLU	-1	-0.920	-0.947	24.604	0.080	0.080	0.000	0.000	0.000	0.000
87	A	680	GLU	-1	-0.815	-0.898	23.922	0.158	0.158	0.000	0.000	0.000	0.000
88	A	681	LEU	0	-0.008	-0.005	21.465	0.027	0.027	0.000	0.000	0.000	0.000
89	A	682	THR	0	-0.034	-0.024	19.932	0.006	0.006	0.000	0.000	0.000	0.000
90	A	683	ASN	0	-0.138	-0.072	19.124	0.036	0.036	0.000	0.000	0.000	0.000
91	A	684	ILE	0	0.010	0.002	16.893	0.061	0.061	0.000	0.000	0.000	0.000
92	A	685	VAL	0	-0.009	0.018	15.413	0.067	0.067	0.000	0.000	0.000	0.000
93	A	686	LEU	0	-0.055	-0.028	13.578	-0.027	-0.027	0.000	0.000	0.000	0.000
94	A	687	THR	0	-0.077	-0.035	11.975	0.132	0.132	0.000	0.000	0.000	0.000
95	A	688	PRO	0	0.001	-0.002	7.072	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	689	MET	0	-0.004	0.019	8.937	-0.189	-0.189	0.000	0.000	0.000	0.000
97	A	690	LYS	1	0.826	0.896	9.323	-0.679	-0.679	0.000	0.000	0.000	0.000
98	A	691	PRO	0	0.024	0.014	8.711	-0.111	-0.111	0.000	0.000	0.000	0.000
99	A	692	LEU	0	0.039	0.050	11.292	0.052	0.052	0.000	0.000	0.000	0.000
100	A	693	GLU	-1	-0.857	-0.924	13.310	-0.077	-0.077	0.000	0.000	0.000	0.000
101	A	694	SER	0	-0.074	-0.050	13.269	0.058	0.058	0.000	0.000	0.000	0.000
102	A	695	PRO	0	-0.043	-0.027	15.285	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	696	GLY	0	0.015	0.006	18.343	0.044	0.044	0.000	0.000	0.000	0.000
104	A	697	PRO	0	0.016	0.011	20.424	-0.025	-0.025	0.000	0.000	0.000	0.000
105	A	698	PRO	0	-0.004	-0.003	21.733	0.020	0.020	0.000	0.000	0.000	0.000
106	A	699	GLU	-1	-0.883	-0.948	22.716	0.127	0.127	0.000	0.000	0.000	0.000
107	A	700	GLU	-1	-0.870	-0.944	20.254	0.252	0.252	0.000	0.000	0.000	0.000
108	A	701	ASN	0	-0.081	-0.031	17.065	0.062	0.062	0.000	0.000	0.000	0.000
109	A	702	ILE	0	0.035	0.008	15.347	-0.031	-0.031	0.000	0.000	0.000	0.000
110	A	703	GLY	0	0.047	0.021	15.465	-0.037	-0.037	0.000	0.000	0.000	0.000
111	A	704	LEU	0	0.001	-0.011	16.353	-0.062	-0.062	0.000	0.000	0.000	0.000
112	A	705	ARG	1	0.739	0.840	19.383	-0.155	-0.155	0.000	0.000	0.000	0.000
113	A	706	PHE	0	0.020	0.002	17.898	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	707	LEU	0	-0.011	-0.010	17.157	-0.030	-0.030	0.000	0.000	0.000	0.000
115	A	708	LYS	1	0.940	0.991	20.639	-0.067	-0.067	0.000	0.000	0.000	0.000
116	A	709	VAL	0	0.021	0.019	23.417	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	710	ILE	0	0.001	0.005	20.456	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	711	ASP	-1	-0.906	-0.941	23.826	-0.062	-0.062	0.000	0.000	0.000	0.000
119	A	712	ILE	0	-0.004	0.003	26.093	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	713	VAL	0	0.012	0.018	26.605	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	714	THR	0	-0.029	-0.038	25.487	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	715	ASN	0	-0.086	-0.044	28.620	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	716	THR	0	0.012	-0.010	31.458	0.000	0.000	0.000	0.000	0.000	0.000
124	A	717	LEU	0	-0.010	-0.005	29.936	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	718	GLN	0	-0.066	-0.055	30.269	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	719	GLN	0	-0.067	-0.025	34.305	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	720	ASP	-1	-0.832	-0.904	36.570	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	721	PRO	0	-0.074	-0.046	38.302	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	722	TYR	0	-0.036	-0.027	40.062	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	723	ALA	0	0.061	0.051	34.501	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	724	VAL	0	-0.071	-0.043	35.006	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	725	GLN	0	-0.058	-0.031	36.428	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	726	ASP	-1	-0.819	-0.864	33.896	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	727	ASP	-1	-0.912	-0.971	32.668	-0.067	-0.067	0.000	0.000	0.000	0.000
135	A	728	GLU	-1	-0.957	-0.956	30.409	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	729	THR	0	-0.032	-0.064	29.204	0.000	0.000	0.000	0.000	0.000	0.000
137	A	730	LEU	0	-0.003	0.004	28.390	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	731	GLY	0	0.029	0.009	27.477	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	732	VAL	0	-0.017	-0.011	24.108	-0.018	-0.018	0.000	0.000	0.000	0.000
140	A	733	LEU	0	0.032	0.019	23.508	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	734	MET	0	-0.020	-0.009	23.224	-0.024	-0.024	0.000	0.000	0.000	0.000
142	A	735	TRP	0	0.016	-0.003	17.951	-0.044	-0.044	0.000	0.000	0.000	0.000
143	A	736	ILE	0	0.008	0.006	19.160	-0.032	-0.032	0.000	0.000	0.000	0.000
144	A	737	LEU	0	0.035	0.033	18.517	-0.021	-0.021	0.000	0.000	0.000	0.000
145	A	738	ASP	-1	-0.822	-0.894	17.695	-0.427	-0.427	0.000	0.000	0.000	0.000
146	A	739	ARG	1	0.789	0.884	14.043	0.243	0.243	0.000	0.000	0.000	0.000
147	A	740	SER	0	-0.022	-0.029	13.709	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	741	ILE	0	-0.068	-0.034	13.987	-0.048	-0.048	0.000	0.000	0.000	0.000
149	A	742	HIS	0	-0.062	-0.029	11.215	-0.185	-0.185	0.000	0.000	0.000	0.000
150	A	743	ASN	0	-0.002	0.024	9.579	-0.234	-0.234	0.000	0.000	0.000	0.000
151	A	744	GLU	-1	-0.841	-0.912	3.845	-6.068	-5.480	0.006	-0.246	-0.349	-0.001
152	A	745	ALA	0	-0.033	0.001	7.844	0.088	0.088	0.000	0.000	0.000	0.000
153	A	746	PHE	0	0.016	0.000	10.034	0.038	0.038	0.000	0.000	0.000	0.000
154	A	747	MET	0	0.035	0.021	7.277	0.026	0.026	0.000	0.000	0.000	0.000
155	A	748	ASN	0	-0.061	-0.047	11.717	-0.076	-0.076	0.000	0.000	0.000	0.000
156	A	749	HIS	0	-0.028	-0.034	14.838	0.087	0.087	0.000	0.000	0.000	0.000
157	A	750	ALA	0	0.029	0.029	13.908	0.028	0.028	0.000	0.000	0.000	0.000
158	A	751	SER	0	-0.028	-0.019	16.045	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	752	GLN	0	0.049	0.023	19.310	-0.015	-0.015	0.000	0.000	0.000	0.000
160	A	753	LEU	0	0.037	0.026	16.317	0.017	0.017	0.000	0.000	0.000	0.000
161	A	754	LYS	1	0.920	0.962	15.788	0.607	0.607	0.000	0.000	0.000	0.000
162	A	755	ASP	-1	-0.812	-0.882	21.028	-0.165	-0.165	0.000	0.000	0.000	0.000
163	A	756	LEU	0	0.026	0.015	23.485	0.015	0.015	0.000	0.000	0.000	0.000
164	A	757	LYS	1	0.885	0.929	20.023	0.298	0.298	0.000	0.000	0.000	0.000
165	A	758	PHE	0	-0.029	-0.015	24.393	0.012	0.012	0.000	0.000	0.000	0.000
166	A	759	LYS	1	0.859	0.913	26.786	0.171	0.171	0.000	0.000	0.000	0.000
167	A	760	LEU	0	0.059	0.029	26.378	0.010	0.010	0.000	0.000	0.000	0.000
168	A	761	SER	0	-0.080	-0.048	27.689	0.005	0.005	0.000	0.000	0.000	0.000
169	A	762	LYS	1	0.797	0.886	29.696	0.131	0.131	0.000	0.000	0.000	0.000
170	A	763	MET	0	0.021	0.044	31.201	0.008	0.008	0.000	0.000	0.000	0.000

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