FMO DATABASE

FMODB ID: 435RN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1001051.523717
FMO2-HF: Nuclear repulsion	954876.436011
FMO2-HF: Total energy	-46175.087706
FMO2-MP2: Total energy	-46309.490296

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.
-8.914	-5.22	2.686	-3.067	-3.316	-0.011

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 : -0.032 / q_NPA : -0.021

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	0.011	-0.025	3.804	0.728	2.289	-0.016	-0.803	-0.742	0.001
4	A	209	VAL	0	0.027	-0.007	6.885	0.177	0.177	0.000	0.000	0.000	0.000
5	A	210	GLU	-1	-0.744	-0.825	9.710	-0.660	-0.660	0.000	0.000	0.000	0.000
6	A	211	GLU	-1	-0.809	-0.867	7.212	-3.757	-3.757	0.000	0.000	0.000	0.000
7	A	212	ILE	0	-0.030	-0.018	6.520	0.263	0.263	0.000	0.000	0.000	0.000
8	A	213	ARG	1	0.802	0.873	10.319	0.863	0.863	0.000	0.000	0.000	0.000
9	A	214	GLU	-1	-0.959	-0.973	13.275	-0.851	-0.851	0.000	0.000	0.000	0.000
10	A	215	ALA	0	-0.010	0.002	11.846	0.131	0.131	0.000	0.000	0.000	0.000
11	A	216	VAL	0	-0.098	-0.053	13.797	0.133	0.133	0.000	0.000	0.000	0.000
12	A	217	SER	0	-0.047	-0.019	16.147	0.096	0.096	0.000	0.000	0.000	0.000
13	A	218	GLY	0	0.002	0.005	17.098	0.059	0.059	0.000	0.000	0.000	0.000
14	A	219	GLU	-1	-0.941	-0.960	18.454	-0.304	-0.304	0.000	0.000	0.000	0.000
15	A	220	TYR	0	-0.014	-0.048	14.384	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	221	LEU	0	-0.006	0.004	19.559	0.027	0.027	0.000	0.000	0.000	0.000
17	A	222	ILE	0	-0.036	-0.023	19.364	0.027	0.027	0.000	0.000	0.000	0.000
18	A	223	GLU	-1	-0.908	-0.953	18.231	-0.381	-0.381	0.000	0.000	0.000	0.000
19	A	224	PRO	0	-0.030	0.000	14.033	0.048	0.048	0.000	0.000	0.000	0.000
20	A	225	ARG	1	0.871	0.924	16.064	0.159	0.159	0.000	0.000	0.000	0.000
21	A	226	GLU	-1	-0.890	-0.932	13.054	-0.142	-0.142	0.000	0.000	0.000	0.000
22	A	227	GLU	-1	-0.857	-0.937	8.953	-1.413	-1.413	0.000	0.000	0.000	0.000
23	A	228	LYS	1	0.791	0.879	8.494	0.301	0.301	0.000	0.000	0.000	0.000
24	A	229	MET	0	-0.004	0.010	2.847	-0.175	0.278	0.177	-0.195	-0.436	-0.001
25	A	230	VAL	0	-0.011	-0.010	4.240	1.166	1.321	-0.001	-0.040	-0.115	0.000
26	A	231	GLU	-1	-0.844	-0.890	2.333	2.009	3.195	1.704	-1.890	-1.001	-0.012
27	A	232	GLN	0	-0.014	-0.014	3.366	-0.014	-0.215	0.005	0.258	-0.061	0.000
28	A	233	VAL	0	0.036	0.025	6.676	-0.269	-0.269	0.000	0.000	0.000	0.000
29	A	234	VAL	0	-0.022	-0.010	9.510	0.090	0.090	0.000	0.000	0.000	0.000
30	A	235	ILE	0	0.045	0.024	13.042	-0.073	-0.073	0.000	0.000	0.000	0.000
31	A	236	GLY	0	0.023	-0.026	16.083	0.042	0.042	0.000	0.000	0.000	0.000
32	A	237	ALA	0	0.043	0.042	18.992	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	238	MET	0	0.036	0.025	21.610	0.000	0.000	0.000	0.000	0.000	0.000
34	A	239	SER	0	0.034	0.007	24.297	0.001	0.001	0.000	0.000	0.000	0.000
35	A	240	PRO	0	0.135	0.070	23.015	0.015	0.015	0.000	0.000	0.000	0.000
36	A	241	GLN	0	0.102	0.050	22.587	0.033	0.033	0.000	0.000	0.000	0.000
37	A	242	SER	0	-0.074	-0.037	22.387	0.023	0.023	0.000	0.000	0.000	0.000
38	A	243	ALA	0	0.012	0.022	18.820	0.029	0.029	0.000	0.000	0.000	0.000
39	A	244	LEU	0	0.078	0.026	17.908	0.036	0.036	0.000	0.000	0.000	0.000
40	A	245	ARG	1	0.836	0.922	18.965	-0.172	-0.172	0.000	0.000	0.000	0.000
41	A	246	TYR	0	0.040	0.005	15.671	0.029	0.029	0.000	0.000	0.000	0.000
42	A	247	LEU	0	0.038	0.013	13.130	0.073	0.073	0.000	0.000	0.000	0.000
43	A	248	ARG	1	0.914	0.974	14.395	-0.210	-0.210	0.000	0.000	0.000	0.000
44	A	249	GLU	-1	-0.941	-0.954	15.140	0.529	0.529	0.000	0.000	0.000	0.000
45	A	250	ALA	0	-0.064	-0.017	10.274	0.138	0.138	0.000	0.000	0.000	0.000
46	A	251	ARG	1	0.875	0.915	6.873	-3.613	-3.613	0.000	0.000	0.000	0.000
47	A	252	ASN	0	-0.035	-0.037	6.406	-0.257	-0.257	0.000	0.000	0.000	0.000
48	A	253	ALA	0	0.040	0.020	6.606	0.093	0.093	0.000	0.000	0.000	0.000
49	A	254	ALA	0	0.059	0.044	8.958	-0.143	-0.143	0.000	0.000	0.000	0.000
50	A	255	LEU	0	-0.056	-0.032	10.359	0.103	0.103	0.000	0.000	0.000	0.000
51	A	256	VAL	0	0.040	0.024	13.056	-0.054	-0.054	0.000	0.000	0.000	0.000
52	A	257	THR	0	-0.083	-0.075	15.606	0.053	0.053	0.000	0.000	0.000	0.000
53	A	258	GLY	0	0.069	0.058	19.394	-0.028	-0.028	0.000	0.000	0.000	0.000
54	A	259	GLY	0	0.053	0.018	22.697	0.013	0.013	0.000	0.000	0.000	0.000
55	A	260	ASP	-1	-0.822	-0.924	23.497	-0.045	-0.045	0.000	0.000	0.000	0.000
56	A	261	ARG	1	0.769	0.888	23.183	0.014	0.014	0.000	0.000	0.000	0.000
57	A	262	SER	0	0.039	-0.007	24.221	0.005	0.005	0.000	0.000	0.000	0.000
58	A	263	ASP	-1	-0.875	-0.930	25.395	0.021	0.021	0.000	0.000	0.000	0.000
59	A	264	LEU	0	-0.088	-0.038	20.410	0.018	0.018	0.000	0.000	0.000	0.000
60	A	265	LEU	0	0.021	0.008	19.591	0.019	0.019	0.000	0.000	0.000	0.000
61	A	266	LEU	0	0.037	0.017	21.123	0.005	0.005	0.000	0.000	0.000	0.000
62	A	267	THR	0	-0.043	-0.023	22.487	0.012	0.012	0.000	0.000	0.000	0.000
63	A	268	ALA	0	-0.008	-0.016	17.566	0.024	0.024	0.000	0.000	0.000	0.000
64	A	269	LEU	0	0.001	0.004	17.934	0.024	0.024	0.000	0.000	0.000	0.000
65	A	270	GLU	-1	-0.831	-0.905	19.613	0.050	0.050	0.000	0.000	0.000	0.000
66	A	271	MET	0	-0.120	-0.038	16.747	0.015	0.015	0.000	0.000	0.000	0.000
67	A	272	PRO	0	0.025	0.006	16.346	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	273	ASN	0	-0.045	-0.037	12.102	-0.073	-0.073	0.000	0.000	0.000	0.000
69	A	274	VAL	0	-0.017	0.010	11.372	0.075	0.075	0.000	0.000	0.000	0.000
70	A	275	ARG	1	0.816	0.900	8.337	-0.354	-0.354	0.000	0.000	0.000	0.000
71	A	276	CYS	0	-0.005	0.008	10.603	-0.138	-0.138	0.000	0.000	0.000	0.000
72	A	277	LEU	0	-0.005	0.014	12.371	0.084	0.084	0.000	0.000	0.000	0.000
73	A	278	ILE	0	0.021	0.014	11.024	-0.045	-0.045	0.000	0.000	0.000	0.000
74	A	279	LEU	0	-0.006	-0.023	15.563	0.055	0.055	0.000	0.000	0.000	0.000
75	A	280	THR	0	0.004	-0.008	18.619	-0.021	-0.021	0.000	0.000	0.000	0.000
76	A	281	GLY	0	0.002	-0.013	21.033	0.019	0.019	0.000	0.000	0.000	0.000
77	A	282	ASN	0	-0.005	-0.004	23.504	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	283	LEU	0	-0.073	-0.014	24.639	0.011	0.011	0.000	0.000	0.000	0.000
79	A	284	GLU	-1	-0.890	-0.943	24.562	-0.145	-0.145	0.000	0.000	0.000	0.000
80	A	285	PRO	0	-0.025	-0.002	23.034	0.016	0.016	0.000	0.000	0.000	0.000
81	A	286	VAL	0	-0.008	-0.008	25.975	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	287	GLN	0	0.078	0.017	27.201	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	288	LEU	0	0.012	0.004	27.881	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	289	VAL	0	0.014	0.003	22.421	0.006	0.006	0.000	0.000	0.000	0.000
85	A	290	LEU	0	0.020	0.023	23.223	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	291	THR	0	0.003	0.000	23.973	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	292	LYS	1	0.852	0.942	22.396	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	293	ALA	0	-0.004	-0.010	19.531	0.008	0.008	0.000	0.000	0.000	0.000
89	A	294	GLU	-1	-0.832	-0.914	20.069	-0.171	-0.171	0.000	0.000	0.000	0.000
90	A	295	GLU	-1	-0.941	-0.976	22.057	-0.025	-0.025	0.000	0.000	0.000	0.000
91	A	296	ARG	1	0.791	0.888	17.181	-0.061	-0.061	0.000	0.000	0.000	0.000
92	A	297	GLY	0	0.003	0.011	18.187	0.011	0.011	0.000	0.000	0.000	0.000
93	A	298	VAL	0	-0.119	-0.051	14.495	-0.021	-0.021	0.000	0.000	0.000	0.000
94	A	299	PRO	0	0.044	0.025	12.905	0.005	0.005	0.000	0.000	0.000	0.000
95	A	300	VAL	0	-0.017	-0.024	15.383	0.025	0.025	0.000	0.000	0.000	0.000
96	A	301	ILE	0	0.007	0.005	12.910	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	302	LEU	0	-0.022	0.016	17.046	0.036	0.036	0.000	0.000	0.000	0.000
98	A	303	THR	0	0.018	-0.024	17.737	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	304	GLY	0	0.054	0.019	20.117	0.033	0.033	0.000	0.000	0.000	0.000
100	A	305	HIS	0	-0.063	-0.016	18.471	0.060	0.060	0.000	0.000	0.000	0.000
101	A	306	ASP	-1	-0.756	-0.865	21.724	-0.128	-0.128	0.000	0.000	0.000	0.000
102	A	307	THR	0	0.017	-0.028	18.914	-0.023	-0.023	0.000	0.000	0.000	0.000
103	A	308	LEU	0	-0.011	0.013	18.925	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	309	THR	0	-0.001	-0.022	19.534	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	310	ALA	0	0.007	0.003	16.476	-0.042	-0.042	0.000	0.000	0.000	0.000
106	A	311	VAL	0	-0.015	-0.011	14.889	-0.055	-0.055	0.000	0.000	0.000	0.000
107	A	312	SER	0	-0.016	-0.003	14.793	-0.020	-0.020	0.000	0.000	0.000	0.000
108	A	313	ARG	1	0.931	0.970	15.405	0.309	0.309	0.000	0.000	0.000	0.000
109	A	314	LEU	0	0.044	0.012	10.210	-0.090	-0.090	0.000	0.000	0.000	0.000
110	A	315	GLU	-1	-0.811	-0.891	10.625	-0.121	-0.121	0.000	0.000	0.000	0.000
111	A	316	SER	0	-0.131	-0.047	11.631	0.021	0.021	0.000	0.000	0.000	0.000
112	A	317	VAL	0	0.008	0.000	8.418	-0.057	-0.057	0.000	0.000	0.000	0.000
113	A	318	PHE	0	0.033	-0.019	2.217	-0.241	0.266	0.818	-0.396	-0.930	0.001
114	A	319	GLY	0	0.047	0.049	8.280	0.133	0.133	0.000	0.000	0.000	0.000
115	A	320	ARG	1	0.896	0.953	4.676	-2.639	-2.606	-0.001	-0.001	-0.031	0.000
116	A	321	THR	0	-0.059	-0.022	5.118	0.072	0.072	0.000	0.000	0.000	0.000
117	A	322	ARG	1	0.855	0.939	8.258	-0.180	-0.180	0.000	0.000	0.000	0.000
118	A	323	ILE	0	0.018	0.012	11.182	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	324	ARG	1	0.846	0.934	13.556	-0.214	-0.214	0.000	0.000	0.000	0.000
120	A	325	GLY	0	-0.078	-0.040	16.605	-0.023	-0.023	0.000	0.000	0.000	0.000

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