FMO DATABASE

FMODB ID: K3J73

Calculation Name: 2IOJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IOJ

Chain ID: A

ChEMBL ID:

UniProt ID: O29056

Base Structure: X-ray

Registration Date: 2023-06-19

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	120
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1000888.05094
FMO2-HF: Nuclear repulsion	954713.643165
FMO2-HF: Total energy	-46174.407775
FMO2-MP2: Total energy	-46308.883192

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:206:GLY)

Summations of interaction energy for fragment #1(A:206:GLY)

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.
-8.949	-5.212	2.205	-2.947	-2.996	-0.004

Interaction energy analysis for fragmet #1(A:206:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.047 / q_NPA : -0.043

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	208	SER	0	0.043	0.023	3.804	0.730	1.826	-0.015	-0.486	-0.595	-0.001
4	A	209	VAL	0	0.019	-0.007	6.874	0.342	0.342	0.000	0.000	0.000	0.000
5	A	210	GLU	-1	-0.754	-0.852	9.713	-0.394	-0.394	0.000	0.000	0.000	0.000
6	A	211	GLU	-1	-0.822	-0.910	7.128	-2.759	-2.759	0.000	0.000	0.000	0.000
7	A	212	ILE	0	-0.032	-0.012	6.790	0.294	0.294	0.000	0.000	0.000	0.000
8	A	213	ARG	1	0.773	0.854	10.328	0.600	0.600	0.000	0.000	0.000	0.000
9	A	214	GLU	-1	-0.957	-0.970	13.156	-0.493	-0.493	0.000	0.000	0.000	0.000
10	A	215	ALA	0	-0.009	0.001	11.865	0.100	0.100	0.000	0.000	0.000	0.000
11	A	216	VAL	0	-0.112	-0.059	13.880	0.095	0.095	0.000	0.000	0.000	0.000
12	A	217	SER	0	-0.060	-0.024	16.158	0.044	0.044	0.000	0.000	0.000	0.000
13	A	218	GLY	0	-0.001	0.003	17.108	0.032	0.032	0.000	0.000	0.000	0.000
14	A	219	GLU	-1	-0.935	-0.956	18.461	-0.178	-0.178	0.000	0.000	0.000	0.000
15	A	220	TYR	0	0.000	-0.021	14.413	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	221	LEU	0	-0.011	0.000	19.562	0.017	0.017	0.000	0.000	0.000	0.000
17	A	222	ILE	0	-0.020	-0.013	19.290	0.014	0.014	0.000	0.000	0.000	0.000
18	A	223	GLU	-1	-0.921	-0.961	18.221	-0.304	-0.304	0.000	0.000	0.000	0.000
19	A	224	PRO	0	-0.032	0.001	14.075	0.029	0.029	0.000	0.000	0.000	0.000
20	A	225	ARG	1	0.891	0.936	16.060	0.197	0.197	0.000	0.000	0.000	0.000
21	A	226	GLU	-1	-0.955	-0.983	13.120	-0.345	-0.345	0.000	0.000	0.000	0.000
22	A	227	GLU	-1	-0.872	-0.937	8.717	-1.467	-1.467	0.000	0.000	0.000	0.000
23	A	228	LYS	1	0.886	0.938	8.500	0.382	0.382	0.000	0.000	0.000	0.000
24	A	229	MET	0	0.008	0.014	2.840	-0.099	0.345	0.184	-0.202	-0.426	0.000
25	A	230	VAL	0	-0.024	-0.013	4.255	1.007	1.162	-0.001	-0.038	-0.117	0.000
26	A	231	GLU	-1	-0.928	-0.968	2.329	0.046	1.106	1.797	-1.855	-1.003	-0.011
27	A	232	GLN	0	-0.019	-0.026	3.359	0.662	0.470	0.005	0.263	-0.075	0.000
28	A	233	VAL	0	0.036	0.028	6.676	-0.364	-0.364	0.000	0.000	0.000	0.000
29	A	234	VAL	0	-0.024	-0.012	9.513	0.058	0.058	0.000	0.000	0.000	0.000
30	A	235	ILE	0	0.034	0.020	13.043	-0.083	-0.083	0.000	0.000	0.000	0.000
31	A	236	GLY	0	0.038	-0.027	16.086	0.011	0.011	0.000	0.000	0.000	0.000
32	A	237	ALA	0	0.043	0.035	18.993	-0.028	-0.028	0.000	0.000	0.000	0.000
33	A	238	MET	0	0.036	0.027	21.613	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	239	SER	0	0.017	0.001	23.956	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	240	PRO	0	0.133	0.062	23.020	0.020	0.020	0.000	0.000	0.000	0.000
36	A	241	GLN	0	0.071	0.035	22.584	0.015	0.015	0.000	0.000	0.000	0.000
37	A	242	SER	0	-0.100	-0.052	22.309	0.019	0.019	0.000	0.000	0.000	0.000
38	A	243	ALA	0	0.029	0.020	18.760	0.029	0.029	0.000	0.000	0.000	0.000
39	A	244	LEU	0	0.074	0.030	17.905	0.032	0.032	0.000	0.000	0.000	0.000
40	A	245	ARG	1	0.906	0.956	18.960	-0.192	-0.192	0.000	0.000	0.000	0.000
41	A	246	TYR	0	0.002	-0.005	15.653	0.019	0.019	0.000	0.000	0.000	0.000
42	A	247	LEU	0	0.045	0.011	13.370	0.061	0.061	0.000	0.000	0.000	0.000
43	A	248	ARG	1	0.917	0.980	14.387	-0.187	-0.187	0.000	0.000	0.000	0.000
44	A	249	GLU	-1	-0.936	-0.951	15.133	0.389	0.389	0.000	0.000	0.000	0.000
45	A	250	ALA	0	-0.057	-0.008	10.191	0.110	0.110	0.000	0.000	0.000	0.000
46	A	251	ARG	1	0.968	1.001	7.677	-1.629	-1.629	0.000	0.000	0.000	0.000
47	A	252	ASN	0	-0.032	-0.026	6.326	-0.045	-0.045	0.000	0.000	0.000	0.000
48	A	253	ALA	0	0.039	0.019	6.598	0.158	0.158	0.000	0.000	0.000	0.000
49	A	254	ALA	0	0.058	0.045	8.953	-0.172	-0.172	0.000	0.000	0.000	0.000
50	A	255	LEU	0	-0.047	-0.033	10.358	0.118	0.118	0.000	0.000	0.000	0.000
51	A	256	VAL	0	0.035	0.025	13.084	-0.052	-0.052	0.000	0.000	0.000	0.000
52	A	257	THR	0	-0.077	-0.066	15.609	0.033	0.033	0.000	0.000	0.000	0.000
53	A	258	GLY	0	0.063	0.055	19.397	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	259	GLY	0	0.048	0.016	22.706	0.004	0.004	0.000	0.000	0.000	0.000
55	A	260	ASP	-1	-0.837	-0.928	23.500	0.024	0.024	0.000	0.000	0.000	0.000
56	A	261	ARG	1	0.789	0.897	23.172	-0.076	-0.076	0.000	0.000	0.000	0.000
57	A	262	SER	0	0.039	-0.010	24.220	0.002	0.002	0.000	0.000	0.000	0.000
58	A	263	ASP	-1	-0.872	-0.926	25.392	0.036	0.036	0.000	0.000	0.000	0.000
59	A	264	LEU	0	-0.101	-0.048	20.268	0.010	0.010	0.000	0.000	0.000	0.000
60	A	265	LEU	0	0.015	0.005	19.758	0.011	0.011	0.000	0.000	0.000	0.000
61	A	266	LEU	0	0.037	0.015	21.119	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	267	THR	0	-0.025	-0.009	22.307	0.000	0.000	0.000	0.000	0.000	0.000
63	A	268	ALA	0	-0.016	-0.021	17.565	0.010	0.010	0.000	0.000	0.000	0.000
64	A	269	LEU	0	-0.014	-0.008	17.939	0.006	0.006	0.000	0.000	0.000	0.000
65	A	270	GLU	-1	-0.887	-0.936	19.606	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	271	MET	0	-0.127	-0.046	16.609	0.009	0.009	0.000	0.000	0.000	0.000
67	A	272	PRO	0	0.012	0.007	16.366	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	273	ASN	0	-0.050	-0.056	12.022	-0.099	-0.099	0.000	0.000	0.000	0.000
69	A	274	VAL	0	-0.018	0.010	11.363	0.066	0.066	0.000	0.000	0.000	0.000
70	A	275	ARG	1	0.814	0.896	8.577	-0.041	-0.041	0.000	0.000	0.000	0.000
71	A	276	CYS	0	0.015	0.016	10.528	-0.072	-0.072	0.000	0.000	0.000	0.000
72	A	277	LEU	0	-0.012	0.013	12.368	0.097	0.097	0.000	0.000	0.000	0.000
73	A	278	ILE	0	0.027	0.021	11.125	-0.032	-0.032	0.000	0.000	0.000	0.000
74	A	279	LEU	0	-0.003	-0.025	15.567	0.049	0.049	0.000	0.000	0.000	0.000
75	A	280	THR	0	0.007	-0.006	18.721	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	281	GLY	0	-0.001	-0.014	21.039	0.002	0.002	0.000	0.000	0.000	0.000
77	A	282	ASN	0	-0.012	0.003	23.511	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	283	LEU	0	-0.064	-0.011	24.643	0.000	0.000	0.000	0.000	0.000	0.000
79	A	284	GLU	-1	-0.898	-0.948	24.565	-0.070	-0.070	0.000	0.000	0.000	0.000
80	A	285	PRO	0	-0.023	0.000	23.136	0.010	0.010	0.000	0.000	0.000	0.000
81	A	286	VAL	0	-0.002	-0.005	25.976	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	287	GLN	0	0.075	0.014	27.200	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	288	LEU	0	0.027	0.007	27.878	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	289	VAL	0	0.003	0.004	22.408	0.000	0.000	0.000	0.000	0.000	0.000
85	A	290	LEU	0	0.016	0.018	23.191	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	291	THR	0	0.021	0.014	23.969	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	292	LYS	1	0.940	0.980	22.370	0.019	0.019	0.000	0.000	0.000	0.000
88	A	293	ALA	0	-0.012	-0.014	19.500	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	294	GLU	-1	-0.845	-0.916	20.072	-0.181	-0.181	0.000	0.000	0.000	0.000
90	A	295	GLU	-1	-0.983	-0.999	22.058	-0.070	-0.070	0.000	0.000	0.000	0.000
91	A	296	ARG	1	0.809	0.903	16.597	0.035	0.035	0.000	0.000	0.000	0.000
92	A	297	GLY	0	-0.006	0.004	18.187	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	298	VAL	0	-0.126	-0.053	14.462	-0.034	-0.034	0.000	0.000	0.000	0.000
94	A	299	PRO	0	0.038	0.023	12.812	0.021	0.021	0.000	0.000	0.000	0.000
95	A	300	VAL	0	-0.009	-0.021	15.382	0.036	0.036	0.000	0.000	0.000	0.000
96	A	301	ILE	0	0.013	0.007	12.958	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	302	LEU	0	-0.022	0.015	17.049	0.041	0.041	0.000	0.000	0.000	0.000
98	A	303	THR	0	0.014	-0.014	18.024	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	304	GLY	0	0.053	0.005	20.124	0.019	0.019	0.000	0.000	0.000	0.000
100	A	305	HIS	0	-0.034	-0.005	18.407	0.032	0.032	0.000	0.000	0.000	0.000
101	A	306	ASP	-1	-0.754	-0.850	21.732	0.049	0.049	0.000	0.000	0.000	0.000
102	A	307	THR	0	0.010	-0.035	19.092	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	308	LEU	0	-0.013	0.008	18.933	0.023	0.023	0.000	0.000	0.000	0.000
104	A	309	THR	0	0.000	-0.039	19.544	0.024	0.024	0.000	0.000	0.000	0.000
105	A	310	ALA	0	0.010	0.006	16.430	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	311	VAL	0	-0.021	-0.014	14.905	0.009	0.009	0.000	0.000	0.000	0.000
107	A	312	SER	0	-0.008	0.005	14.804	0.038	0.038	0.000	0.000	0.000	0.000
108	A	313	ARG	1	0.919	0.959	15.514	0.030	0.030	0.000	0.000	0.000	0.000
109	A	314	LEU	0	0.056	0.017	10.164	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	315	GLU	-1	-0.875	-0.945	10.638	0.483	0.483	0.000	0.000	0.000	0.000
111	A	316	SER	0	-0.130	-0.044	12.171	0.092	0.092	0.000	0.000	0.000	0.000
112	A	317	VAL	0	0.001	-0.001	8.316	-0.081	-0.081	0.000	0.000	0.000	0.000
113	A	318	PHE	0	-0.002	-0.029	3.146	-1.427	-0.253	0.235	-0.629	-0.780	0.008
114	A	319	GLY	0	0.038	0.045	8.956	-0.112	-0.112	0.000	0.000	0.000	0.000
115	A	320	ARG	1	0.930	0.957	5.547	-3.436	-3.436	0.000	0.000	0.000	0.000
116	A	321	THR	0	-0.040	-0.002	5.212	-0.193	-0.193	0.000	0.000	0.000	0.000
117	A	322	ARG	1	0.909	0.982	8.263	-0.608	-0.608	0.000	0.000	0.000	0.000
118	A	323	ILE	0	0.020	0.013	11.188	-0.084	-0.084	0.000	0.000	0.000	0.000
119	A	324	ARG	1	0.838	0.931	13.559	-0.297	-0.297	0.000	0.000	0.000	0.000
120	A	325	GLY	0	-0.064	-0.023	16.607	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:206:GLY)