FMO DATABASE

FMODB ID: 1JGRZ

Calculation Name: 2IOJ-A-Xray311

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	122
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1007731.34586
FMO2-HF: Nuclear repulsion	961385.995574
FMO2-HF: Total energy	-46345.350286
FMO2-MP2: Total energy	-46480.358402

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:205:ACE )

Summations of interaction energy for fragment #1(A:205:ACE )

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.
-2.808	-1.383	0.213	-0.667	-0.97	-0.001

Interaction energy analysis for fragmet #1(A:205:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.041 / q_NPA : -0.036

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

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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	207	LEU	0	-0.003	0.007	3.839	0.711	1.584	-0.006	-0.408	-0.459	-0.001
4	A	208	SER	0	0.045	0.025	7.123	-0.023	-0.023	0.000	0.000	0.000	0.000
5	A	209	VAL	0	0.020	-0.007	10.479	0.040	0.040	0.000	0.000	0.000	0.000
6	A	210	GLU	-1	-0.753	-0.851	13.572	-0.164	-0.164	0.000	0.000	0.000	0.000
7	A	211	GLU	-1	-0.820	-0.909	9.628	-0.463	-0.463	0.000	0.000	0.000	0.000
8	A	212	ILE	0	-0.033	-0.013	10.727	0.047	0.047	0.000	0.000	0.000	0.000
9	A	213	ARG	1	0.771	0.853	13.539	0.236	0.236	0.000	0.000	0.000	0.000
10	A	214	GLU	-1	-0.957	-0.969	15.462	-0.102	-0.102	0.000	0.000	0.000	0.000
11	A	215	ALA	0	-0.007	0.001	13.897	0.033	0.033	0.000	0.000	0.000	0.000
12	A	216	VAL	0	-0.114	-0.061	16.040	0.030	0.030	0.000	0.000	0.000	0.000
13	A	217	SER	0	-0.059	-0.023	18.815	0.020	0.020	0.000	0.000	0.000	0.000
14	A	218	GLY	0	0.002	0.004	20.158	0.010	0.010	0.000	0.000	0.000	0.000
15	A	219	GLU	-1	-0.936	-0.957	21.758	-0.110	-0.110	0.000	0.000	0.000	0.000
16	A	220	TYR	0	-0.001	-0.022	18.131	-0.029	-0.029	0.000	0.000	0.000	0.000
17	A	221	LEU	0	-0.013	0.000	23.532	0.013	0.013	0.000	0.000	0.000	0.000
18	A	222	ILE	0	-0.020	-0.013	23.426	0.009	0.009	0.000	0.000	0.000	0.000
19	A	223	GLU	-1	-0.918	-0.960	22.267	-0.172	-0.172	0.000	0.000	0.000	0.000
20	A	224	PRO	0	-0.035	0.000	18.245	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	225	ARG	1	0.891	0.937	20.228	0.192	0.192	0.000	0.000	0.000	0.000
22	A	226	GLU	-1	-0.955	-0.983	16.973	-0.272	-0.272	0.000	0.000	0.000	0.000
23	A	227	GLU	-1	-0.872	-0.937	12.355	-0.536	-0.536	0.000	0.000	0.000	0.000
24	A	228	LYS	1	0.885	0.937	12.349	0.362	0.362	0.000	0.000	0.000	0.000
25	A	229	MET	0	0.007	0.013	6.130	0.065	0.065	0.000	0.000	0.000	0.000
26	A	230	VAL	0	-0.026	-0.014	8.279	0.141	0.141	0.000	0.000	0.000	0.000
27	A	231	GLU	-1	-0.915	-0.960	4.974	-2.212	-2.063	0.000	-0.028	-0.120	0.000
28	A	232	GLN	0	-0.028	-0.030	6.528	0.239	0.239	0.000	0.000	0.000	0.000
29	A	233	VAL	0	0.034	0.027	9.435	0.035	0.035	0.000	0.000	0.000	0.000
30	A	234	VAL	0	-0.023	-0.013	12.565	0.075	0.075	0.000	0.000	0.000	0.000
31	A	235	ILE	0	0.035	0.019	15.973	0.012	0.012	0.000	0.000	0.000	0.000
32	A	236	GLY	0	0.035	-0.027	18.875	0.017	0.017	0.000	0.000	0.000	0.000
33	A	237	ALA	0	0.042	0.034	22.096	0.009	0.009	0.000	0.000	0.000	0.000
34	A	238	MET	0	0.041	0.029	24.512	0.007	0.007	0.000	0.000	0.000	0.000
35	A	239	SER	0	0.014	-0.001	26.968	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	240	PRO	0	0.136	0.064	25.941	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	241	GLN	0	0.069	0.035	25.418	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	242	SER	0	-0.093	-0.049	24.295	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	243	ALA	0	0.014	0.014	21.454	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	244	LEU	0	0.086	0.035	20.514	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	245	ARG	1	0.905	0.956	21.198	0.085	0.085	0.000	0.000	0.000	0.000
42	A	246	TYR	0	0.011	-0.002	17.630	0.000	0.000	0.000	0.000	0.000	0.000
43	A	247	LEU	0	0.040	0.009	16.358	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	248	ARG	1	0.919	0.982	16.515	0.109	0.109	0.000	0.000	0.000	0.000
45	A	249	GLU	-1	-0.936	-0.951	15.774	-0.154	-0.154	0.000	0.000	0.000	0.000
46	A	250	ALA	0	-0.059	-0.009	12.296	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	251	ARG	1	0.969	1.001	6.549	0.655	0.655	0.000	0.000	0.000	0.000
48	A	252	ASN	0	-0.033	-0.026	8.581	0.082	0.082	0.000	0.000	0.000	0.000
49	A	253	ALA	0	0.042	0.022	10.108	-0.185	-0.185	0.000	0.000	0.000	0.000
50	A	254	ALA	0	0.052	0.042	12.419	0.051	0.051	0.000	0.000	0.000	0.000
51	A	255	LEU	0	-0.041	-0.032	14.271	0.031	0.031	0.000	0.000	0.000	0.000
52	A	256	VAL	0	0.031	0.023	16.506	0.014	0.014	0.000	0.000	0.000	0.000
53	A	257	THR	0	-0.080	-0.067	19.125	0.023	0.023	0.000	0.000	0.000	0.000
54	A	258	GLY	0	0.066	0.055	22.916	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	259	GLY	0	0.050	0.017	26.338	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	260	ASP	-1	-0.839	-0.928	27.425	-0.095	-0.095	0.000	0.000	0.000	0.000
57	A	261	ARG	1	0.791	0.897	26.778	0.116	0.116	0.000	0.000	0.000	0.000
58	A	262	SER	0	0.035	-0.012	28.049	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	263	ASP	-1	-0.869	-0.925	29.267	-0.099	-0.099	0.000	0.000	0.000	0.000
60	A	264	LEU	0	-0.099	-0.047	23.637	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	265	LEU	0	0.014	0.004	23.659	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	266	LEU	0	0.038	0.015	24.983	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	267	THR	0	-0.028	-0.010	25.469	0.000	0.000	0.000	0.000	0.000	0.000
64	A	268	ALA	0	-0.014	-0.021	21.250	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	269	LEU	0	-0.019	-0.009	21.661	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	270	GLU	-1	-0.883	-0.935	23.377	-0.146	-0.146	0.000	0.000	0.000	0.000
67	A	271	MET	0	-0.128	-0.046	19.229	0.006	0.006	0.000	0.000	0.000	0.000
68	A	272	PRO	0	0.011	0.006	18.615	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	273	ASN	0	-0.051	-0.056	14.503	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	274	VAL	0	-0.016	0.011	14.608	-0.080	-0.080	0.000	0.000	0.000	0.000
71	A	275	ARG	1	0.813	0.897	12.212	0.566	0.566	0.000	0.000	0.000	0.000
72	A	276	CYS	0	0.008	0.014	14.713	0.030	0.030	0.000	0.000	0.000	0.000
73	A	277	LEU	0	-0.009	0.014	16.530	0.000	0.000	0.000	0.000	0.000	0.000
74	A	278	ILE	0	0.026	0.021	14.909	0.006	0.006	0.000	0.000	0.000	0.000
75	A	279	LEU	0	0.004	-0.022	19.488	0.013	0.013	0.000	0.000	0.000	0.000
76	A	280	THR	0	0.001	-0.009	22.077	0.004	0.004	0.000	0.000	0.000	0.000
77	A	281	GLY	0	0.000	-0.013	24.459	0.005	0.005	0.000	0.000	0.000	0.000
78	A	282	ASN	0	-0.011	0.004	26.935	0.002	0.002	0.000	0.000	0.000	0.000
79	A	283	LEU	0	-0.067	-0.011	28.276	0.005	0.005	0.000	0.000	0.000	0.000
80	A	284	GLU	-1	-0.895	-0.947	28.490	-0.101	-0.101	0.000	0.000	0.000	0.000
81	A	285	PRO	0	-0.024	-0.001	27.313	0.005	0.005	0.000	0.000	0.000	0.000
82	A	286	VAL	0	-0.003	-0.006	30.112	0.005	0.005	0.000	0.000	0.000	0.000
83	A	287	GLN	0	0.076	0.015	31.371	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	288	LEU	0	0.026	0.007	32.033	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	289	VAL	0	0.004	0.004	26.508	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	290	LEU	0	0.014	0.017	27.379	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	291	THR	0	0.022	0.014	28.094	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	292	LYS	1	0.940	0.980	26.271	0.129	0.129	0.000	0.000	0.000	0.000
89	A	293	ALA	0	-0.008	-0.012	23.625	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	294	GLU	-1	-0.850	-0.917	24.155	-0.161	-0.161	0.000	0.000	0.000	0.000
91	A	295	GLU	-1	-0.981	-0.998	26.220	-0.125	-0.125	0.000	0.000	0.000	0.000
92	A	296	ARG	1	0.806	0.902	20.182	0.227	0.227	0.000	0.000	0.000	0.000
93	A	297	GLY	0	-0.005	0.004	22.279	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	298	VAL	0	-0.123	-0.052	18.516	-0.034	-0.034	0.000	0.000	0.000	0.000
95	A	299	PRO	0	0.037	0.023	16.947	0.022	0.022	0.000	0.000	0.000	0.000
96	A	300	VAL	0	-0.013	-0.022	19.573	-0.017	-0.017	0.000	0.000	0.000	0.000
97	A	301	ILE	0	0.016	0.008	16.954	0.014	0.014	0.000	0.000	0.000	0.000
98	A	302	LEU	0	-0.021	0.016	21.077	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	303	THR	0	0.012	-0.016	21.302	0.007	0.007	0.000	0.000	0.000	0.000
100	A	304	GLY	0	0.056	0.006	23.486	0.006	0.006	0.000	0.000	0.000	0.000
101	A	305	HIS	0	-0.036	-0.006	20.934	0.016	0.016	0.000	0.000	0.000	0.000
102	A	306	ASP	-1	-0.753	-0.850	24.566	-0.083	-0.083	0.000	0.000	0.000	0.000
103	A	307	THR	0	0.008	-0.036	21.929	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	308	LEU	0	-0.009	0.010	21.311	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	309	THR	0	0.001	-0.039	21.315	0.003	0.003	0.000	0.000	0.000	0.000
106	A	310	ALA	0	0.012	0.006	19.253	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	311	VAL	0	-0.020	-0.013	16.793	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	312	SER	0	-0.011	0.004	16.306	0.003	0.003	0.000	0.000	0.000	0.000
109	A	313	ARG	1	0.919	0.960	16.577	0.083	0.083	0.000	0.000	0.000	0.000
110	A	314	LEU	0	0.055	0.016	12.954	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	315	GLU	-1	-0.876	-0.945	11.875	-0.081	-0.081	0.000	0.000	0.000	0.000
112	A	316	SER	0	-0.129	-0.042	12.159	0.049	0.049	0.000	0.000	0.000	0.000
113	A	317	VAL	0	0.002	0.001	9.871	0.034	0.034	0.000	0.000	0.000	0.000
114	A	318	PHE	0	-0.007	-0.032	2.767	-0.109	0.125	0.203	-0.163	-0.274	0.000
115	A	319	GLY	0	0.039	0.044	8.652	0.099	0.099	0.000	0.000	0.000	0.000
116	A	320	ARG	1	0.927	0.956	3.492	-2.062	-1.893	0.016	-0.068	-0.117	0.000
117	A	321	THR	0	-0.036	-0.001	5.735	0.111	0.111	0.000	0.000	0.000	0.000
118	A	322	ARG	1	0.909	0.982	9.073	0.000	0.000	0.000	0.000	0.000	0.000
119	A	323	ILE	0	0.025	0.014	12.445	0.068	0.068	0.000	0.000	0.000	0.000
120	A	324	ARG	1	0.857	0.939	15.018	0.121	0.121	0.000	0.000	0.000	0.000
121	A	325	GLY	0	-0.075	-0.025	18.499	0.016	0.016	0.000	0.000	0.000	0.000
122	A	326	NME	0	-0.024	-0.012	20.565	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:205:ACE )