FMO DATABASE

FMODB ID: 6YY9Z

Calculation Name: 2IO2-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IO2

Chain ID: C

ChEMBL ID:

UniProt ID: P46060

Base Structure: X-ray

Registration Date: 2023-09-21

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	156
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1222203.908975
FMO2-HF: Nuclear repulsion	1162462.139815
FMO2-HF: Total energy	-59741.76916
FMO2-MP2: Total energy	-59916.152832

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(C:432:ALA)

Summations of interaction energy for fragment #1(C:432:ALA)

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.
-3.55	0.076000000000001	0.554	-1.647	-2.532	0.008

Interaction energy analysis for fragmet #1(C:432:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.012

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	C	434	VAL	0	0.038	0.014	3.072	-1.875	0.328	0.356	-1.104	-1.456	0.008
4	C	435	SER	0	0.021	0.010	2.856	-2.157	-1.322	0.199	-0.327	-0.707	0.000
5	C	436	THR	0	-0.024	-0.017	4.070	-0.409	0.089	0.000	-0.216	-0.282	0.000
6	C	437	PHE	0	-0.006	-0.018	6.038	0.103	0.103	0.000	0.000	0.000	0.000
7	C	438	LEU	0	0.016	0.003	7.648	-0.102	-0.102	0.000	0.000	0.000	0.000
8	C	439	ALA	0	-0.026	0.006	8.158	-0.068	-0.068	0.000	0.000	0.000	0.000
9	C	440	PHE	0	-0.006	-0.014	9.704	0.009	0.009	0.000	0.000	0.000	0.000
10	C	441	PRO	0	0.036	0.033	12.266	-0.055	-0.055	0.000	0.000	0.000	0.000
11	C	442	SER	0	-0.046	-0.065	13.476	-0.044	-0.044	0.000	0.000	0.000	0.000
12	C	443	PRO	0	0.049	0.023	14.954	0.024	0.024	0.000	0.000	0.000	0.000
13	C	444	GLU	-1	-0.735	-0.830	15.045	-0.077	-0.077	0.000	0.000	0.000	0.000
14	C	445	LYS	1	0.813	0.930	9.338	0.112	0.112	0.000	0.000	0.000	0.000
15	C	446	LEU	0	0.015	0.014	11.260	0.031	0.031	0.000	0.000	0.000	0.000
16	C	447	LEU	0	0.014	0.001	12.624	0.032	0.032	0.000	0.000	0.000	0.000
17	C	448	ARG	1	0.846	0.899	11.048	0.180	0.180	0.000	0.000	0.000	0.000
18	C	449	LEU	0	-0.034	0.004	6.819	0.029	0.029	0.000	0.000	0.000	0.000
19	C	450	GLY	0	0.012	0.011	10.160	0.054	0.054	0.000	0.000	0.000	0.000
20	C	451	PRO	0	0.030	0.000	13.507	0.059	0.059	0.000	0.000	0.000	0.000
21	C	452	LYS	1	0.945	0.975	10.227	-0.191	-0.191	0.000	0.000	0.000	0.000
22	C	453	SER	0	0.009	0.002	10.171	0.118	0.118	0.000	0.000	0.000	0.000
23	C	454	SER	0	-0.009	-0.017	11.253	0.151	0.151	0.000	0.000	0.000	0.000
24	C	455	VAL	0	0.073	0.018	13.086	0.053	0.053	0.000	0.000	0.000	0.000
25	C	456	LEU	0	-0.029	-0.006	6.453	0.051	0.051	0.000	0.000	0.000	0.000
26	C	457	ILE	0	0.019	0.004	8.156	0.328	0.328	0.000	0.000	0.000	0.000
27	C	458	ALA	0	0.032	0.040	10.165	0.001	0.001	0.000	0.000	0.000	0.000
28	C	459	GLN	0	-0.025	-0.012	10.364	0.000	0.000	0.000	0.000	0.000	0.000
29	C	460	GLN	0	-0.038	-0.027	5.085	0.775	0.865	-0.001	0.000	-0.087	0.000
30	C	461	THR	0	0.000	0.000	8.969	-0.084	-0.084	0.000	0.000	0.000	0.000
31	C	462	ASP	-1	-0.808	-0.874	12.044	0.254	0.254	0.000	0.000	0.000	0.000
32	C	463	THR	0	-0.007	-0.010	14.323	-0.013	-0.013	0.000	0.000	0.000	0.000
33	C	464	SER	0	-0.028	-0.037	17.834	-0.047	-0.047	0.000	0.000	0.000	0.000
34	C	465	ASP	-1	-0.792	-0.880	18.967	0.224	0.224	0.000	0.000	0.000	0.000
35	C	466	PRO	0	-0.002	-0.009	19.824	0.028	0.028	0.000	0.000	0.000	0.000
36	C	467	GLU	-1	-0.764	-0.845	20.047	0.177	0.177	0.000	0.000	0.000	0.000
37	C	468	LYS	1	0.802	0.873	14.766	-0.348	-0.348	0.000	0.000	0.000	0.000
38	C	469	VAL	0	0.028	0.032	16.091	0.051	0.051	0.000	0.000	0.000	0.000
39	C	470	VAL	0	-0.004	0.000	17.993	0.008	0.008	0.000	0.000	0.000	0.000
40	C	471	SER	0	-0.026	-0.012	15.964	0.005	0.005	0.000	0.000	0.000	0.000
41	C	472	ALA	0	0.019	0.008	13.863	-0.001	-0.001	0.000	0.000	0.000	0.000
42	C	473	PHE	0	0.043	0.012	15.018	-0.006	-0.006	0.000	0.000	0.000	0.000
43	C	474	LEU	0	-0.005	0.011	18.213	-0.023	-0.023	0.000	0.000	0.000	0.000
44	C	475	LYS	1	0.843	0.932	12.179	-0.286	-0.286	0.000	0.000	0.000	0.000
45	C	476	VAL	0	0.009	0.006	13.798	-0.017	-0.017	0.000	0.000	0.000	0.000
46	C	477	SER	0	-0.001	-0.026	16.051	-0.044	-0.044	0.000	0.000	0.000	0.000
47	C	478	SER	0	-0.093	-0.049	17.185	-0.033	-0.033	0.000	0.000	0.000	0.000
48	C	479	VAL	0	-0.028	-0.011	15.456	-0.027	-0.027	0.000	0.000	0.000	0.000
49	C	480	PHE	0	-0.030	-0.010	18.673	-0.021	-0.021	0.000	0.000	0.000	0.000
50	C	481	LYS	1	0.948	0.961	22.104	-0.055	-0.055	0.000	0.000	0.000	0.000
51	C	482	ASP	-1	-0.845	-0.898	24.650	0.075	0.075	0.000	0.000	0.000	0.000
52	C	483	GLU	-1	-0.787	-0.885	23.621	0.051	0.051	0.000	0.000	0.000	0.000
53	C	484	ALA	0	0.009	0.008	24.595	0.011	0.011	0.000	0.000	0.000	0.000
54	C	485	THR	0	-0.007	-0.021	20.188	0.012	0.012	0.000	0.000	0.000	0.000
55	C	486	VAL	0	-0.038	-0.024	19.722	0.020	0.020	0.000	0.000	0.000	0.000
56	C	487	ARG	1	0.839	0.904	20.454	-0.062	-0.062	0.000	0.000	0.000	0.000
57	C	488	MET	0	0.007	0.009	21.191	0.007	0.007	0.000	0.000	0.000	0.000
58	C	489	ALA	0	0.004	0.009	16.644	0.020	0.020	0.000	0.000	0.000	0.000
59	C	490	VAL	0	-0.027	-0.018	17.338	0.044	0.044	0.000	0.000	0.000	0.000
60	C	491	GLN	0	-0.020	-0.009	18.922	0.015	0.015	0.000	0.000	0.000	0.000
61	C	492	ASP	-1	-0.791	-0.904	18.800	0.199	0.199	0.000	0.000	0.000	0.000
62	C	493	ALA	0	-0.042	-0.001	14.818	0.037	0.037	0.000	0.000	0.000	0.000
63	C	494	VAL	0	-0.029	-0.011	16.459	0.039	0.039	0.000	0.000	0.000	0.000
64	C	495	ASP	-1	-0.865	-0.937	18.931	0.198	0.198	0.000	0.000	0.000	0.000
65	C	496	ALA	0	-0.041	-0.005	16.291	-0.006	-0.006	0.000	0.000	0.000	0.000
66	C	497	LEU	0	-0.031	-0.027	14.579	0.012	0.012	0.000	0.000	0.000	0.000
67	C	498	MET	0	-0.020	-0.010	17.088	-0.007	-0.007	0.000	0.000	0.000	0.000
68	C	499	GLN	0	-0.031	-0.015	20.832	-0.031	-0.031	0.000	0.000	0.000	0.000
69	C	500	LYS	1	0.796	0.898	13.498	-0.602	-0.602	0.000	0.000	0.000	0.000
70	C	501	ALA	0	-0.013	-0.006	19.442	-0.013	-0.013	0.000	0.000	0.000	0.000
71	C	502	PHE	0	0.009	-0.010	20.716	-0.021	-0.021	0.000	0.000	0.000	0.000
72	C	503	ASN	0	-0.037	0.005	22.657	-0.026	-0.026	0.000	0.000	0.000	0.000
73	C	504	SER	0	-0.008	-0.020	21.312	0.009	0.009	0.000	0.000	0.000	0.000
74	C	505	SER	0	0.016	-0.005	23.397	-0.005	-0.005	0.000	0.000	0.000	0.000
75	C	506	SER	0	-0.032	-0.008	22.409	-0.014	-0.014	0.000	0.000	0.000	0.000
76	C	507	PHE	0	-0.002	0.014	21.737	0.001	0.001	0.000	0.000	0.000	0.000
77	C	508	ASN	0	0.060	0.035	24.057	-0.014	-0.014	0.000	0.000	0.000	0.000
78	C	509	SER	0	0.061	0.022	26.196	0.000	0.000	0.000	0.000	0.000	0.000
79	C	510	ASN	0	0.000	0.000	27.194	0.003	0.003	0.000	0.000	0.000	0.000
80	C	511	THR	0	0.014	0.002	26.317	-0.007	-0.007	0.000	0.000	0.000	0.000
81	C	512	PHE	0	-0.005	0.004	20.925	-0.004	-0.004	0.000	0.000	0.000	0.000
82	C	513	LEU	0	0.016	0.015	25.413	0.000	0.000	0.000	0.000	0.000	0.000
83	C	514	THR	0	-0.009	-0.029	28.069	-0.008	-0.008	0.000	0.000	0.000	0.000
84	C	515	ARG	1	0.824	0.886	24.404	-0.139	-0.139	0.000	0.000	0.000	0.000
85	C	516	LEU	0	0.042	0.020	23.238	-0.003	-0.003	0.000	0.000	0.000	0.000
86	C	517	LEU	0	-0.008	-0.006	25.809	-0.007	-0.007	0.000	0.000	0.000	0.000
87	C	518	VAL	0	-0.054	-0.026	28.449	-0.008	-0.008	0.000	0.000	0.000	0.000
88	C	519	HIS	0	-0.037	-0.025	22.708	-0.018	-0.018	0.000	0.000	0.000	0.000
89	C	520	MET	0	-0.060	-0.019	26.006	-0.002	-0.002	0.000	0.000	0.000	0.000
90	C	521	GLY	0	-0.002	0.006	27.761	-0.008	-0.008	0.000	0.000	0.000	0.000
91	C	522	LEU	0	-0.045	-0.029	30.753	-0.007	-0.007	0.000	0.000	0.000	0.000
92	C	523	LEU	0	-0.026	-0.009	32.292	-0.004	-0.004	0.000	0.000	0.000	0.000
93	C	524	LYS	1	0.954	0.965	32.866	-0.060	-0.060	0.000	0.000	0.000	0.000
94	C	525	SER	0	-0.007	0.011	33.451	-0.004	-0.004	0.000	0.000	0.000	0.000
95	C	526	GLU	-1	-0.877	-0.957	34.431	0.042	0.042	0.000	0.000	0.000	0.000
96	C	527	ASP	-1	-0.887	-0.951	38.089	0.041	0.041	0.000	0.000	0.000	0.000
97	C	528	LYS	1	0.967	0.978	38.220	-0.054	-0.054	0.000	0.000	0.000	0.000
98	C	529	VAL	0	0.001	0.015	42.951	-0.002	-0.002	0.000	0.000	0.000	0.000
99	C	530	LYS	1	0.969	0.994	44.630	-0.033	-0.033	0.000	0.000	0.000	0.000
100	C	531	ALA	0	0.018	0.011	43.768	-0.002	-0.002	0.000	0.000	0.000	0.000
101	C	532	ILE	0	0.017	0.003	45.842	-0.002	-0.002	0.000	0.000	0.000	0.000
102	C	533	ALA	0	-0.024	-0.012	48.357	-0.002	-0.002	0.000	0.000	0.000	0.000
103	C	534	ASN	0	-0.063	-0.044	48.526	-0.001	-0.001	0.000	0.000	0.000	0.000
104	C	535	LEU	0	0.029	0.016	46.665	-0.002	-0.002	0.000	0.000	0.000	0.000
105	C	536	TYR	0	0.003	0.006	50.954	-0.001	-0.001	0.000	0.000	0.000	0.000
106	C	537	GLY	0	0.010	0.016	54.213	-0.001	-0.001	0.000	0.000	0.000	0.000
107	C	538	PRO	0	0.009	-0.012	52.576	-0.001	-0.001	0.000	0.000	0.000	0.000
108	C	539	LEU	0	0.007	0.019	52.337	-0.001	-0.001	0.000	0.000	0.000	0.000
109	C	540	MET	0	-0.013	0.005	54.902	-0.001	-0.001	0.000	0.000	0.000	0.000
110	C	541	ALA	0	0.042	0.008	58.199	-0.001	-0.001	0.000	0.000	0.000	0.000
111	C	542	LEU	0	-0.035	-0.010	53.762	-0.001	-0.001	0.000	0.000	0.000	0.000
112	C	543	ASN	0	0.002	-0.008	56.435	-0.001	-0.001	0.000	0.000	0.000	0.000
113	C	544	HIS	0	0.003	-0.002	59.128	0.000	0.000	0.000	0.000	0.000	0.000
114	C	545	MET	0	-0.038	-0.020	58.231	-0.001	-0.001	0.000	0.000	0.000	0.000
115	C	546	VAL	0	-0.050	-0.038	58.124	-0.001	-0.001	0.000	0.000	0.000	0.000
116	C	547	GLN	0	-0.046	-0.021	61.470	0.000	0.000	0.000	0.000	0.000	0.000
117	C	548	GLN	0	-0.034	0.002	64.254	0.000	0.000	0.000	0.000	0.000	0.000
118	C	549	ASP	-1	-0.859	-0.926	66.802	0.010	0.010	0.000	0.000	0.000	0.000
119	C	550	TYR	0	-0.050	-0.027	65.107	0.000	0.000	0.000	0.000	0.000	0.000
120	C	551	PHE	0	0.018	0.014	59.115	0.000	0.000	0.000	0.000	0.000	0.000
121	C	552	PRO	0	0.001	0.003	62.859	0.000	0.000	0.000	0.000	0.000	0.000
122	C	553	LYS	1	1.008	0.979	63.140	-0.009	-0.009	0.000	0.000	0.000	0.000
123	C	554	ALA	0	0.014	0.010	61.779	0.000	0.000	0.000	0.000	0.000	0.000
124	C	555	LEU	0	0.020	0.001	57.831	0.000	0.000	0.000	0.000	0.000	0.000
125	C	556	ALA	0	0.017	0.030	57.725	0.001	0.001	0.000	0.000	0.000	0.000
126	C	557	PRO	0	-0.001	-0.003	57.281	0.001	0.001	0.000	0.000	0.000	0.000
127	C	558	LEU	0	0.002	0.012	53.929	0.000	0.000	0.000	0.000	0.000	0.000
128	C	559	LEU	0	0.049	0.013	52.561	0.001	0.001	0.000	0.000	0.000	0.000
129	C	560	LEU	0	0.030	0.023	52.295	0.001	0.001	0.000	0.000	0.000	0.000
130	C	561	ALA	0	0.010	0.009	51.517	0.001	0.001	0.000	0.000	0.000	0.000
131	C	562	PHE	0	-0.026	-0.006	47.396	0.000	0.000	0.000	0.000	0.000	0.000
132	C	563	VAL	0	0.027	0.008	47.568	0.001	0.001	0.000	0.000	0.000	0.000
133	C	564	THR	0	-0.034	-0.020	47.119	0.002	0.002	0.000	0.000	0.000	0.000
134	C	565	LYS	1	0.839	0.917	44.257	-0.015	-0.015	0.000	0.000	0.000	0.000
135	C	566	PRO	0	0.063	0.024	39.837	0.001	0.001	0.000	0.000	0.000	0.000
136	C	567	ASN	0	-0.061	-0.041	38.403	0.001	0.001	0.000	0.000	0.000	0.000
137	C	568	SER	0	-0.009	0.001	40.610	0.001	0.001	0.000	0.000	0.000	0.000
138	C	569	ALA	0	0.011	0.016	42.239	0.000	0.000	0.000	0.000	0.000	0.000
139	C	570	LEU	0	-0.048	-0.021	37.137	0.001	0.001	0.000	0.000	0.000	0.000
140	C	571	GLU	-1	-0.856	-0.898	37.967	0.043	0.043	0.000	0.000	0.000	0.000
141	C	572	SER	0	0.009	0.002	33.034	0.002	0.002	0.000	0.000	0.000	0.000
142	C	573	SER	0	0.020	0.005	33.240	0.002	0.002	0.000	0.000	0.000	0.000
143	C	574	SER	0	-0.029	-0.048	34.416	0.004	0.004	0.000	0.000	0.000	0.000
144	C	575	PHE	0	0.026	0.020	34.137	0.001	0.001	0.000	0.000	0.000	0.000
145	C	576	ALA	0	0.032	0.013	31.755	0.002	0.002	0.000	0.000	0.000	0.000
146	C	577	ARG	1	0.922	0.959	33.772	-0.053	-0.053	0.000	0.000	0.000	0.000
147	C	578	HIS	0	0.013	0.009	35.701	0.000	0.000	0.000	0.000	0.000	0.000
148	C	579	SER	0	0.009	0.019	34.018	0.001	0.001	0.000	0.000	0.000	0.000
149	C	580	LEU	0	0.029	0.013	31.243	0.002	0.002	0.000	0.000	0.000	0.000
150	C	581	LEU	0	-0.003	-0.008	34.226	0.001	0.001	0.000	0.000	0.000	0.000
151	C	582	GLN	0	-0.016	-0.007	37.503	0.001	0.001	0.000	0.000	0.000	0.000
152	C	583	THR	0	-0.032	-0.015	32.764	0.002	0.002	0.000	0.000	0.000	0.000
153	C	584	LEU	0	-0.022	-0.015	33.639	0.001	0.001	0.000	0.000	0.000	0.000
154	C	585	TYR	0	-0.051	-0.028	36.891	-0.001	-0.001	0.000	0.000	0.000	0.000
155	C	586	LYS	1	0.920	0.966	37.426	-0.078	-0.078	0.000	0.000	0.000	0.000
156	C	587	VAL	0	-0.006	0.012	38.942	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:432:ALA)