FMO DATABASE

FMODB ID: 2NN6R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1221349.340176
FMO2-HF: Nuclear repulsion	1161608.729431
FMO2-HF: Total energy	-59740.610746
FMO2-MP2: Total energy	-59915.261495

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.
-4.637	-1.195	0.144	-1.561	-2.029	0.007

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 : 0.021 / q_NPA : -0.002

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	0.012	0.005	3.466	-3.351	-0.890	0.070	-1.239	-1.292	0.007
4	C	435	SER	0	0.031	0.004	3.059	-2.347	-1.819	0.076	-0.181	-0.425	0.000
5	C	436	THR	0	-0.011	-0.002	4.114	-0.173	0.169	-0.001	-0.137	-0.205	0.000
6	C	437	PHE	0	0.011	-0.011	5.968	0.022	0.022	0.000	0.000	0.000	0.000
7	C	438	LEU	0	0.014	0.003	7.730	-0.113	-0.113	0.000	0.000	0.000	0.000
8	C	439	ALA	0	-0.030	0.011	8.388	-0.095	-0.095	0.000	0.000	0.000	0.000
9	C	440	PHE	0	-0.007	-0.015	10.175	-0.013	-0.013	0.000	0.000	0.000	0.000
10	C	441	PRO	0	0.036	0.034	12.510	-0.052	-0.052	0.000	0.000	0.000	0.000
11	C	442	SER	0	-0.045	-0.059	13.515	-0.050	-0.050	0.000	0.000	0.000	0.000
12	C	443	PRO	0	0.054	0.016	15.043	0.032	0.032	0.000	0.000	0.000	0.000
13	C	444	GLU	-1	-0.777	-0.868	15.162	-0.035	-0.035	0.000	0.000	0.000	0.000
14	C	445	LYS	1	0.819	0.933	9.762	0.065	0.065	0.000	0.000	0.000	0.000
15	C	446	LEU	0	0.009	0.016	11.123	0.060	0.060	0.000	0.000	0.000	0.000
16	C	447	LEU	0	0.027	0.006	12.798	0.044	0.044	0.000	0.000	0.000	0.000
17	C	448	ARG	1	0.844	0.921	11.245	0.130	0.130	0.000	0.000	0.000	0.000
18	C	449	LEU	0	0.011	0.008	7.099	0.065	0.065	0.000	0.000	0.000	0.000
19	C	450	GLY	0	-0.023	-0.004	10.405	0.072	0.072	0.000	0.000	0.000	0.000
20	C	451	PRO	0	0.042	0.003	13.454	0.071	0.071	0.000	0.000	0.000	0.000
21	C	452	LYS	1	0.947	0.976	10.369	-0.326	-0.326	0.000	0.000	0.000	0.000
22	C	453	SER	0	0.033	0.008	9.848	0.158	0.158	0.000	0.000	0.000	0.000
23	C	454	SER	0	0.021	0.021	10.920	0.141	0.141	0.000	0.000	0.000	0.000
24	C	455	VAL	0	0.062	0.005	13.108	0.070	0.070	0.000	0.000	0.000	0.000
25	C	456	LEU	0	-0.025	0.010	6.111	0.057	0.057	0.000	0.000	0.000	0.000
26	C	457	ILE	0	0.002	-0.006	8.567	0.401	0.401	0.000	0.000	0.000	0.000
27	C	458	ALA	0	0.018	0.033	9.907	-0.016	-0.016	0.000	0.000	0.000	0.000
28	C	459	GLN	0	0.018	0.008	10.392	-0.020	-0.020	0.000	0.000	0.000	0.000
29	C	460	GLN	0	-0.085	-0.029	4.550	1.188	1.299	-0.001	-0.004	-0.107	0.000
30	C	461	THR	0	0.011	-0.007	8.747	-0.030	-0.030	0.000	0.000	0.000	0.000
31	C	462	ASP	-1	-0.846	-0.894	11.954	0.262	0.262	0.000	0.000	0.000	0.000
32	C	463	THR	0	-0.004	-0.011	14.518	-0.005	-0.005	0.000	0.000	0.000	0.000
33	C	464	SER	0	-0.015	-0.018	18.009	-0.043	-0.043	0.000	0.000	0.000	0.000
34	C	465	ASP	-1	-0.776	-0.898	19.254	0.213	0.213	0.000	0.000	0.000	0.000
35	C	466	PRO	0	-0.051	-0.039	19.733	0.029	0.029	0.000	0.000	0.000	0.000
36	C	467	GLU	-1	-0.786	-0.882	19.907	0.186	0.186	0.000	0.000	0.000	0.000
37	C	468	LYS	1	0.849	0.917	14.110	-0.388	-0.388	0.000	0.000	0.000	0.000
38	C	469	VAL	0	0.043	0.036	15.792	0.053	0.053	0.000	0.000	0.000	0.000
39	C	470	VAL	0	0.020	0.034	17.816	0.020	0.020	0.000	0.000	0.000	0.000
40	C	471	SER	0	-0.039	-0.026	15.927	0.016	0.016	0.000	0.000	0.000	0.000
41	C	472	ALA	0	-0.010	-0.003	13.823	0.009	0.009	0.000	0.000	0.000	0.000
42	C	473	PHE	0	0.019	-0.018	15.073	-0.009	-0.009	0.000	0.000	0.000	0.000
43	C	474	LEU	0	-0.027	-0.013	18.196	-0.023	-0.023	0.000	0.000	0.000	0.000
44	C	475	LYS	1	0.870	0.941	12.196	-0.331	-0.331	0.000	0.000	0.000	0.000
45	C	476	VAL	0	0.019	0.012	13.633	-0.014	-0.014	0.000	0.000	0.000	0.000
46	C	477	SER	0	0.039	0.006	15.858	-0.041	-0.041	0.000	0.000	0.000	0.000
47	C	478	SER	0	-0.136	-0.056	17.114	-0.039	-0.039	0.000	0.000	0.000	0.000
48	C	479	VAL	0	-0.016	-0.003	15.584	-0.030	-0.030	0.000	0.000	0.000	0.000
49	C	480	PHE	0	-0.027	-0.016	18.945	-0.023	-0.023	0.000	0.000	0.000	0.000
50	C	481	LYS	1	0.973	0.971	22.113	-0.077	-0.077	0.000	0.000	0.000	0.000
51	C	482	ASP	-1	-0.892	-0.921	24.689	0.092	0.092	0.000	0.000	0.000	0.000
52	C	483	GLU	-1	-0.778	-0.874	24.605	0.070	0.070	0.000	0.000	0.000	0.000
53	C	484	ALA	0	-0.013	0.002	24.298	0.013	0.013	0.000	0.000	0.000	0.000
54	C	485	THR	0	-0.001	-0.033	20.287	0.020	0.020	0.000	0.000	0.000	0.000
55	C	486	VAL	0	-0.027	-0.024	19.427	0.025	0.025	0.000	0.000	0.000	0.000
56	C	487	ARG	1	0.847	0.916	20.529	-0.083	-0.083	0.000	0.000	0.000	0.000
57	C	488	MET	0	0.025	0.018	21.010	0.011	0.011	0.000	0.000	0.000	0.000
58	C	489	ALA	0	0.012	0.023	16.988	0.025	0.025	0.000	0.000	0.000	0.000
59	C	490	VAL	0	0.005	0.001	17.813	0.045	0.045	0.000	0.000	0.000	0.000
60	C	491	GLN	0	-0.041	-0.010	18.839	0.015	0.015	0.000	0.000	0.000	0.000
61	C	492	ASP	-1	-0.764	-0.886	19.096	0.255	0.255	0.000	0.000	0.000	0.000
62	C	493	ALA	0	-0.088	-0.048	14.981	0.043	0.043	0.000	0.000	0.000	0.000
63	C	494	VAL	0	-0.046	-0.036	16.671	0.042	0.042	0.000	0.000	0.000	0.000
64	C	495	ASP	-1	-0.898	-0.952	18.720	0.246	0.246	0.000	0.000	0.000	0.000
65	C	496	ALA	0	-0.041	-0.009	15.755	0.000	0.000	0.000	0.000	0.000	0.000
66	C	497	LEU	0	-0.040	-0.041	14.549	0.001	0.001	0.000	0.000	0.000	0.000
67	C	498	MET	0	-0.006	-0.009	16.854	-0.015	-0.015	0.000	0.000	0.000	0.000
68	C	499	GLN	0	-0.013	0.015	20.355	-0.041	-0.041	0.000	0.000	0.000	0.000
69	C	500	LYS	1	0.791	0.896	13.326	-0.646	-0.646	0.000	0.000	0.000	0.000
70	C	501	ALA	0	-0.032	-0.009	19.108	-0.014	-0.014	0.000	0.000	0.000	0.000
71	C	502	PHE	0	-0.010	-0.014	20.360	-0.025	-0.025	0.000	0.000	0.000	0.000
72	C	503	ASN	0	-0.036	-0.006	22.494	-0.024	-0.024	0.000	0.000	0.000	0.000
73	C	504	SER	0	-0.002	-0.023	21.626	0.014	0.014	0.000	0.000	0.000	0.000
74	C	505	SER	0	0.058	0.023	23.760	-0.006	-0.006	0.000	0.000	0.000	0.000
75	C	506	SER	0	-0.121	-0.039	22.230	-0.011	-0.011	0.000	0.000	0.000	0.000
76	C	507	PHE	0	0.060	0.039	21.655	0.011	0.011	0.000	0.000	0.000	0.000
77	C	508	ASN	0	0.083	0.046	24.471	-0.015	-0.015	0.000	0.000	0.000	0.000
78	C	509	SER	0	0.039	0.007	26.478	0.002	0.002	0.000	0.000	0.000	0.000
79	C	510	ASN	0	0.005	0.009	27.449	-0.001	-0.001	0.000	0.000	0.000	0.000
80	C	511	THR	0	0.018	0.006	26.170	-0.006	-0.006	0.000	0.000	0.000	0.000
81	C	512	PHE	0	0.045	0.028	20.985	-0.005	-0.005	0.000	0.000	0.000	0.000
82	C	513	LEU	0	0.041	0.021	25.296	-0.003	-0.003	0.000	0.000	0.000	0.000
83	C	514	THR	0	-0.008	-0.043	27.871	-0.007	-0.007	0.000	0.000	0.000	0.000
84	C	515	ARG	1	0.834	0.901	24.252	-0.142	-0.142	0.000	0.000	0.000	0.000
85	C	516	LEU	0	0.013	0.018	22.933	0.000	0.000	0.000	0.000	0.000	0.000
86	C	517	LEU	0	-0.020	-0.014	25.715	-0.007	-0.007	0.000	0.000	0.000	0.000
87	C	518	VAL	0	-0.051	-0.023	28.224	-0.010	-0.010	0.000	0.000	0.000	0.000
88	C	519	HIS	0	-0.019	0.006	22.665	-0.019	-0.019	0.000	0.000	0.000	0.000
89	C	520	MET	0	-0.088	-0.027	26.183	-0.003	-0.003	0.000	0.000	0.000	0.000
90	C	521	GLY	0	0.019	0.008	28.010	-0.008	-0.008	0.000	0.000	0.000	0.000
91	C	522	LEU	0	-0.062	-0.037	30.714	-0.007	-0.007	0.000	0.000	0.000	0.000
92	C	523	LEU	0	-0.037	-0.018	32.139	-0.005	-0.005	0.000	0.000	0.000	0.000
93	C	524	LYS	1	0.952	0.973	32.812	-0.067	-0.067	0.000	0.000	0.000	0.000
94	C	525	SER	0	0.002	0.000	33.465	-0.002	-0.002	0.000	0.000	0.000	0.000
95	C	526	GLU	-1	-0.859	-0.952	34.723	0.046	0.046	0.000	0.000	0.000	0.000
96	C	527	ASP	-1	-0.888	-0.927	38.467	0.045	0.045	0.000	0.000	0.000	0.000
97	C	528	LYS	1	0.949	0.960	38.274	-0.061	-0.061	0.000	0.000	0.000	0.000
98	C	529	VAL	0	0.002	0.005	42.920	-0.002	-0.002	0.000	0.000	0.000	0.000
99	C	530	LYS	1	0.966	0.997	44.835	-0.036	-0.036	0.000	0.000	0.000	0.000
100	C	531	ALA	0	0.021	-0.002	43.568	-0.002	-0.002	0.000	0.000	0.000	0.000
101	C	532	ILE	0	-0.002	-0.005	45.729	-0.002	-0.002	0.000	0.000	0.000	0.000
102	C	533	ALA	0	-0.012	-0.010	48.226	-0.002	-0.002	0.000	0.000	0.000	0.000
103	C	534	ASN	0	-0.071	-0.031	48.440	-0.001	-0.001	0.000	0.000	0.000	0.000
104	C	535	LEU	0	0.049	0.026	47.056	-0.002	-0.002	0.000	0.000	0.000	0.000
105	C	536	TYR	0	0.020	0.016	51.259	-0.002	-0.002	0.000	0.000	0.000	0.000
106	C	537	GLY	0	0.026	0.029	54.277	-0.001	-0.001	0.000	0.000	0.000	0.000
107	C	538	PRO	0	0.018	-0.012	52.918	-0.001	-0.001	0.000	0.000	0.000	0.000
108	C	539	LEU	0	-0.003	0.007	52.219	-0.001	-0.001	0.000	0.000	0.000	0.000
109	C	540	MET	0	-0.029	-0.001	55.013	-0.001	-0.001	0.000	0.000	0.000	0.000
110	C	541	ALA	0	0.002	-0.015	58.254	-0.001	-0.001	0.000	0.000	0.000	0.000
111	C	542	LEU	0	-0.028	-0.021	53.829	-0.001	-0.001	0.000	0.000	0.000	0.000
112	C	543	ASN	0	-0.009	0.001	56.561	0.000	0.000	0.000	0.000	0.000	0.000
113	C	544	HIS	0	0.080	0.038	59.072	0.000	0.000	0.000	0.000	0.000	0.000
114	C	545	MET	0	-0.057	-0.026	58.638	-0.001	-0.001	0.000	0.000	0.000	0.000
115	C	546	VAL	0	-0.046	-0.023	58.217	-0.001	-0.001	0.000	0.000	0.000	0.000
116	C	547	GLN	0	-0.060	-0.038	61.535	0.000	0.000	0.000	0.000	0.000	0.000
117	C	548	GLN	0	-0.018	0.009	64.530	0.000	0.000	0.000	0.000	0.000	0.000
118	C	549	ASP	-1	-0.884	-0.953	66.804	0.012	0.012	0.000	0.000	0.000	0.000
119	C	550	TYR	0	-0.063	-0.027	64.889	0.000	0.000	0.000	0.000	0.000	0.000
120	C	551	PHE	0	0.011	0.013	59.022	0.000	0.000	0.000	0.000	0.000	0.000
121	C	552	PRO	0	0.036	0.012	62.728	0.000	0.000	0.000	0.000	0.000	0.000
122	C	553	LYS	1	1.036	1.001	63.192	-0.011	-0.011	0.000	0.000	0.000	0.000
123	C	554	ALA	0	-0.001	0.002	62.312	0.000	0.000	0.000	0.000	0.000	0.000
124	C	555	LEU	0	-0.021	-0.009	57.803	0.000	0.000	0.000	0.000	0.000	0.000
125	C	556	ALA	0	0.020	0.028	57.958	0.001	0.001	0.000	0.000	0.000	0.000
126	C	557	PRO	0	0.003	-0.002	57.107	0.001	0.001	0.000	0.000	0.000	0.000
127	C	558	LEU	0	0.009	0.018	53.935	0.001	0.001	0.000	0.000	0.000	0.000
128	C	559	LEU	0	0.054	0.013	52.936	0.001	0.001	0.000	0.000	0.000	0.000
129	C	560	LEU	0	0.033	0.018	52.437	0.001	0.001	0.000	0.000	0.000	0.000
130	C	561	ALA	0	-0.019	-0.010	51.591	0.001	0.001	0.000	0.000	0.000	0.000
131	C	562	PHE	0	-0.046	-0.036	47.473	0.000	0.000	0.000	0.000	0.000	0.000
132	C	563	VAL	0	-0.023	-0.004	47.660	0.001	0.001	0.000	0.000	0.000	0.000
133	C	564	THR	0	-0.028	-0.018	47.641	0.002	0.002	0.000	0.000	0.000	0.000
134	C	565	LYS	1	0.894	0.957	44.442	-0.017	-0.017	0.000	0.000	0.000	0.000
135	C	566	PRO	0	0.084	0.020	39.830	0.001	0.001	0.000	0.000	0.000	0.000
136	C	567	ASN	0	-0.071	-0.035	38.152	0.001	0.001	0.000	0.000	0.000	0.000
137	C	568	SER	0	0.012	0.007	40.610	0.001	0.001	0.000	0.000	0.000	0.000
138	C	569	ALA	0	-0.025	0.011	42.595	0.000	0.000	0.000	0.000	0.000	0.000
139	C	570	LEU	0	-0.047	-0.029	37.067	0.002	0.002	0.000	0.000	0.000	0.000
140	C	571	GLU	-1	-0.839	-0.896	38.659	0.049	0.049	0.000	0.000	0.000	0.000
141	C	572	SER	0	0.021	-0.002	33.137	0.003	0.003	0.000	0.000	0.000	0.000
142	C	573	SER	0	0.066	0.027	33.181	0.002	0.002	0.000	0.000	0.000	0.000
143	C	574	SER	0	-0.083	-0.057	34.393	0.005	0.005	0.000	0.000	0.000	0.000
144	C	575	PHE	0	0.003	0.011	33.758	-0.001	-0.001	0.000	0.000	0.000	0.000
145	C	576	ALA	0	0.015	0.011	31.653	0.003	0.003	0.000	0.000	0.000	0.000
146	C	577	ARG	1	0.946	0.969	33.475	-0.063	-0.063	0.000	0.000	0.000	0.000
147	C	578	HIS	0	0.020	0.005	35.645	0.000	0.000	0.000	0.000	0.000	0.000
148	C	579	SER	0	0.019	0.029	33.844	0.003	0.003	0.000	0.000	0.000	0.000
149	C	580	LEU	0	0.016	-0.006	31.161	0.001	0.001	0.000	0.000	0.000	0.000
150	C	581	LEU	0	0.003	0.000	34.293	0.001	0.001	0.000	0.000	0.000	0.000
151	C	582	GLN	0	-0.002	0.002	37.605	0.002	0.002	0.000	0.000	0.000	0.000
152	C	583	THR	0	-0.014	-0.007	33.056	0.002	0.002	0.000	0.000	0.000	0.000
153	C	584	LEU	0	0.031	0.031	33.676	0.000	0.000	0.000	0.000	0.000	0.000
154	C	585	TYR	0	-0.106	-0.052	36.876	-0.002	-0.002	0.000	0.000	0.000	0.000
155	C	586	LYS	1	0.899	0.925	37.518	-0.091	-0.091	0.000	0.000	0.000	0.000
156	C	587	VAL	0	-0.005	0.027	39.055	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)