FMO DATABASE

FMODB ID: 76N5K

Calculation Name: 1PAQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1PAQ

Chain ID: A

ChEMBL ID:

UniProt ID: P32501

Base Structure: X-ray

Registration Date: 2023-09-23

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	161
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1781296.16955
FMO2-HF: Nuclear repulsion	1714802.583921
FMO2-HF: Total energy	-66493.585629
FMO2-MP2: Total energy	-66688.814792

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:544:ASP)

Summations of interaction energy for fragment #1(A:544:ASP)

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.
92.843	96.92	0.764	-1.73	-3.11	0.007

Interaction energy analysis for fragmet #1(A:544:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.952 / q_NPA : -0.979

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	546	GLU	-1	-0.909	-0.955	3.322	24.125	27.227	0.034	-1.396	-1.739	0.007
4	A	547	LYS	1	0.977	0.980	3.840	-49.613	-49.206	0.002	-0.046	-0.363	0.000
5	A	548	GLU	-1	-0.833	-0.911	4.511	24.907	25.100	-0.001	-0.038	-0.154	0.000
6	A	549	GLY	0	0.009	0.016	6.491	-3.839	-3.839	0.000	0.000	0.000	0.000
7	A	550	ILE	0	-0.061	-0.034	8.170	-2.651	-2.651	0.000	0.000	0.000	0.000
8	A	551	ALA	0	0.024	0.017	9.096	-2.371	-2.371	0.000	0.000	0.000	0.000
9	A	552	THR	0	-0.029	-0.026	10.381	-2.239	-2.239	0.000	0.000	0.000	0.000
10	A	553	VAL	0	-0.012	-0.014	12.580	-1.691	-1.691	0.000	0.000	0.000	0.000
11	A	554	GLU	-1	-0.894	-0.974	12.988	19.408	19.408	0.000	0.000	0.000	0.000
12	A	555	ARG	1	0.774	0.864	11.225	-22.416	-22.416	0.000	0.000	0.000	0.000
13	A	556	ALA	0	0.021	0.003	16.845	-0.960	-0.960	0.000	0.000	0.000	0.000
14	A	557	MET	0	-0.018	0.009	16.788	-1.064	-1.064	0.000	0.000	0.000	0.000
15	A	558	GLU	-1	-0.922	-0.930	19.422	13.861	13.861	0.000	0.000	0.000	0.000
16	A	559	ASN	0	-0.096	-0.036	20.923	-1.134	-1.134	0.000	0.000	0.000	0.000
17	A	560	ASN	0	-0.108	-0.097	22.813	-0.066	-0.066	0.000	0.000	0.000	0.000
18	A	561	HIS	0	-0.008	0.029	19.394	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	562	ASP	-1	-0.815	-0.879	23.138	12.025	12.025	0.000	0.000	0.000	0.000
20	A	563	LEU	0	0.052	-0.007	21.945	0.435	0.435	0.000	0.000	0.000	0.000
21	A	564	ASP	-1	-0.824	-0.863	21.427	12.289	12.289	0.000	0.000	0.000	0.000
22	A	565	THR	0	-0.013	-0.031	20.796	0.446	0.446	0.000	0.000	0.000	0.000
23	A	566	ALA	0	0.037	0.021	18.243	0.680	0.680	0.000	0.000	0.000	0.000
24	A	567	LEU	0	-0.044	-0.030	16.953	1.086	1.086	0.000	0.000	0.000	0.000
25	A	568	LEU	0	0.002	0.026	17.389	0.667	0.667	0.000	0.000	0.000	0.000
26	A	569	GLU	-1	-0.826	-0.873	13.402	20.081	20.081	0.000	0.000	0.000	0.000
27	A	570	LEU	0	0.037	0.017	11.330	1.222	1.222	0.000	0.000	0.000	0.000
28	A	571	ASN	0	-0.016	-0.025	12.557	1.598	1.598	0.000	0.000	0.000	0.000
29	A	572	THR	0	-0.040	-0.025	13.708	0.205	0.205	0.000	0.000	0.000	0.000
30	A	573	LEU	0	0.028	0.005	7.505	1.013	1.013	0.000	0.000	0.000	0.000
31	A	574	ARG	1	0.849	0.943	9.083	-16.724	-16.724	0.000	0.000	0.000	0.000
32	A	575	MET	0	-0.038	-0.028	10.160	0.492	0.492	0.000	0.000	0.000	0.000
33	A	576	SER	0	-0.076	-0.014	9.727	0.825	0.825	0.000	0.000	0.000	0.000
34	A	577	MET	0	-0.035	-0.022	2.607	-0.730	-0.355	0.729	-0.250	-0.854	0.000
35	A	578	ASN	0	-0.085	-0.025	6.646	0.616	0.616	0.000	0.000	0.000	0.000
36	A	579	VAL	0	-0.014	0.017	6.301	1.144	1.144	0.000	0.000	0.000	0.000
37	A	580	THR	0	-0.031	-0.061	8.732	-2.983	-2.983	0.000	0.000	0.000	0.000
38	A	581	TYR	0	0.064	-0.004	11.225	1.132	1.132	0.000	0.000	0.000	0.000
39	A	582	HIS	1	0.857	0.948	11.937	-19.882	-19.882	0.000	0.000	0.000	0.000
40	A	583	GLU	-1	-0.753	-0.869	7.420	25.113	25.113	0.000	0.000	0.000	0.000
41	A	584	VAL	0	-0.032	-0.013	9.875	0.675	0.675	0.000	0.000	0.000	0.000
42	A	585	ARG	1	0.784	0.870	11.763	-16.483	-16.483	0.000	0.000	0.000	0.000
43	A	586	ILE	0	0.006	0.009	10.106	-0.644	-0.644	0.000	0.000	0.000	0.000
44	A	587	ALA	0	-0.011	-0.004	8.913	-0.328	-0.328	0.000	0.000	0.000	0.000
45	A	588	THR	0	0.010	-0.005	10.741	-0.878	-0.878	0.000	0.000	0.000	0.000
46	A	589	ILE	0	0.016	0.011	14.309	-0.841	-0.841	0.000	0.000	0.000	0.000
47	A	590	THR	0	-0.034	-0.026	11.923	-0.501	-0.501	0.000	0.000	0.000	0.000
48	A	591	ALA	0	0.012	0.019	13.071	-0.582	-0.582	0.000	0.000	0.000	0.000
49	A	592	LEU	0	0.006	-0.010	14.605	-0.934	-0.934	0.000	0.000	0.000	0.000
50	A	593	LEU	0	0.000	-0.004	17.719	-0.775	-0.775	0.000	0.000	0.000	0.000
51	A	594	ARG	1	0.964	1.005	10.230	-23.367	-23.367	0.000	0.000	0.000	0.000
52	A	595	ARG	1	0.847	0.921	17.796	-14.344	-14.344	0.000	0.000	0.000	0.000
53	A	596	VAL	0	-0.024	-0.012	20.055	-0.688	-0.688	0.000	0.000	0.000	0.000
54	A	597	TYR	0	0.017	0.001	20.425	-0.497	-0.497	0.000	0.000	0.000	0.000
55	A	598	HIS	0	0.010	0.005	20.637	-0.530	-0.530	0.000	0.000	0.000	0.000
56	A	599	PHE	0	-0.015	-0.012	22.607	-0.534	-0.534	0.000	0.000	0.000	0.000
57	A	600	ILE	0	0.010	0.012	25.527	-0.486	-0.486	0.000	0.000	0.000	0.000
58	A	601	ALA	0	0.002	0.007	24.678	-0.410	-0.410	0.000	0.000	0.000	0.000
59	A	602	THR	0	-0.083	-0.045	25.350	-0.391	-0.391	0.000	0.000	0.000	0.000
60	A	603	GLN	0	-0.072	-0.040	28.074	-0.411	-0.411	0.000	0.000	0.000	0.000
61	A	604	THR	0	-0.024	-0.001	28.408	-0.350	-0.350	0.000	0.000	0.000	0.000
62	A	605	LEU	0	-0.052	-0.034	28.205	-0.218	-0.218	0.000	0.000	0.000	0.000
63	A	606	GLY	0	0.037	0.039	30.173	0.167	0.167	0.000	0.000	0.000	0.000
64	A	607	PRO	0	0.037	-0.003	29.086	0.197	0.197	0.000	0.000	0.000	0.000
65	A	608	LYS	1	1.010	1.011	29.160	-8.480	-8.480	0.000	0.000	0.000	0.000
66	A	609	ASP	-1	-0.887	-0.950	30.349	9.172	9.172	0.000	0.000	0.000	0.000
67	A	610	ALA	0	-0.003	0.003	26.357	0.174	0.174	0.000	0.000	0.000	0.000
68	A	611	VAL	0	-0.001	0.003	25.659	0.371	0.371	0.000	0.000	0.000	0.000
69	A	612	VAL	0	0.001	0.003	26.478	0.222	0.222	0.000	0.000	0.000	0.000
70	A	613	LYS	1	0.893	0.959	26.729	-10.582	-10.582	0.000	0.000	0.000	0.000
71	A	614	VAL	0	-0.044	-0.022	21.401	0.125	0.125	0.000	0.000	0.000	0.000
72	A	615	PHE	0	0.043	-0.003	21.157	0.307	0.307	0.000	0.000	0.000	0.000
73	A	616	ASN	0	0.053	0.054	24.974	0.172	0.172	0.000	0.000	0.000	0.000
74	A	617	GLN	0	-0.042	0.006	25.035	-0.289	-0.289	0.000	0.000	0.000	0.000
75	A	618	TRP	0	0.045	-0.001	20.251	0.301	0.301	0.000	0.000	0.000	0.000
76	A	619	GLY	0	0.032	0.027	21.703	0.495	0.495	0.000	0.000	0.000	0.000
77	A	620	LEU	0	0.021	-0.003	23.312	0.109	0.109	0.000	0.000	0.000	0.000
78	A	621	LEU	0	-0.065	-0.032	17.677	-0.027	-0.027	0.000	0.000	0.000	0.000
79	A	622	PHE	0	0.026	-0.008	17.720	0.413	0.413	0.000	0.000	0.000	0.000
80	A	623	LYS	1	0.889	0.977	21.057	-10.323	-10.323	0.000	0.000	0.000	0.000
81	A	624	ARG	1	0.746	0.844	21.635	-12.454	-12.454	0.000	0.000	0.000	0.000
82	A	625	GLN	0	-0.046	-0.048	16.037	0.787	0.787	0.000	0.000	0.000	0.000
83	A	626	ALA	0	0.036	0.031	18.118	0.744	0.744	0.000	0.000	0.000	0.000
84	A	627	PHE	0	-0.079	-0.034	19.013	-0.578	-0.578	0.000	0.000	0.000	0.000
85	A	628	ASP	-1	-0.870	-0.929	23.140	12.031	12.031	0.000	0.000	0.000	0.000
86	A	629	GLU	-1	-0.752	-0.876	24.195	10.287	10.287	0.000	0.000	0.000	0.000
87	A	630	GLU	-1	-0.896	-0.944	22.098	12.930	12.930	0.000	0.000	0.000	0.000
88	A	631	GLU	-1	-0.778	-0.874	18.341	15.827	15.827	0.000	0.000	0.000	0.000
89	A	632	TYR	0	0.004	-0.014	20.550	0.506	0.506	0.000	0.000	0.000	0.000
90	A	633	ILE	0	-0.007	0.007	23.205	0.089	0.089	0.000	0.000	0.000	0.000
91	A	634	ASP	-1	-0.796	-0.881	16.955	17.318	17.318	0.000	0.000	0.000	0.000
92	A	635	LEU	0	-0.042	-0.010	18.382	0.597	0.597	0.000	0.000	0.000	0.000
93	A	636	MET	0	0.003	0.000	19.849	0.270	0.270	0.000	0.000	0.000	0.000
94	A	637	ASN	0	0.014	0.012	20.440	-0.433	-0.433	0.000	0.000	0.000	0.000
95	A	638	ILE	0	0.015	0.012	14.997	0.368	0.368	0.000	0.000	0.000	0.000
96	A	639	ILE	0	-0.020	-0.001	17.895	0.264	0.264	0.000	0.000	0.000	0.000
97	A	640	MET	0	-0.007	0.002	20.019	-0.305	-0.305	0.000	0.000	0.000	0.000
98	A	641	GLU	-1	-0.966	-0.992	17.715	15.564	15.564	0.000	0.000	0.000	0.000
99	A	642	LYS	1	0.822	0.877	11.788	-21.532	-21.532	0.000	0.000	0.000	0.000
100	A	643	ILE	0	-0.030	0.001	17.741	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	644	VAL	0	-0.035	-0.020	21.168	-0.229	-0.229	0.000	0.000	0.000	0.000
102	A	645	GLU	-1	-0.903	-0.932	14.146	20.367	20.367	0.000	0.000	0.000	0.000
103	A	646	GLN	0	-0.046	-0.010	17.520	0.860	0.860	0.000	0.000	0.000	0.000
104	A	647	SER	0	-0.067	-0.030	19.426	-0.370	-0.370	0.000	0.000	0.000	0.000
105	A	648	PHE	0	0.010	0.007	21.231	-0.193	-0.193	0.000	0.000	0.000	0.000
106	A	649	ASP	-1	-0.869	-0.941	25.222	10.641	10.641	0.000	0.000	0.000	0.000
107	A	650	LYN	0	-0.039	-0.017	28.388	-0.218	-0.218	0.000	0.000	0.000	0.000
108	A	651	PRO	0	0.031	0.011	26.077	-0.026	-0.026	0.000	0.000	0.000	0.000
109	A	652	ASP	-1	-0.833	-0.916	27.535	9.612	9.612	0.000	0.000	0.000	0.000
110	A	653	LEU	0	-0.019	-0.015	30.151	-0.098	-0.098	0.000	0.000	0.000	0.000
111	A	654	ILE	0	-0.016	-0.002	24.350	-0.086	-0.086	0.000	0.000	0.000	0.000
112	A	655	LEU	0	0.038	0.014	24.156	0.163	0.163	0.000	0.000	0.000	0.000
113	A	656	PHE	0	0.000	-0.003	26.732	-0.076	-0.076	0.000	0.000	0.000	0.000
114	A	657	SER	0	-0.039	-0.042	28.900	-0.260	-0.260	0.000	0.000	0.000	0.000
115	A	658	ALA	0	-0.019	-0.010	24.497	-0.082	-0.082	0.000	0.000	0.000	0.000
116	A	659	LEU	0	0.008	0.004	25.234	0.063	0.063	0.000	0.000	0.000	0.000
117	A	660	VAL	0	0.036	0.025	27.904	-0.144	-0.144	0.000	0.000	0.000	0.000
118	A	661	SER	0	-0.035	-0.016	27.965	-0.028	-0.028	0.000	0.000	0.000	0.000
119	A	662	LEU	0	-0.028	-0.021	23.716	-0.016	-0.016	0.000	0.000	0.000	0.000
120	A	663	TYR	0	-0.058	-0.054	28.090	-0.056	-0.056	0.000	0.000	0.000	0.000
121	A	664	ASP	-1	-0.913	-0.951	31.344	8.712	8.712	0.000	0.000	0.000	0.000
122	A	665	ASN	0	-0.159	-0.089	29.384	-0.198	-0.198	0.000	0.000	0.000	0.000
123	A	666	ASP	-1	-0.862	-0.930	30.821	9.023	9.023	0.000	0.000	0.000	0.000
124	A	667	ILE	0	-0.182	-0.101	24.720	0.189	0.189	0.000	0.000	0.000	0.000
125	A	668	ILE	0	-0.032	-0.014	26.198	0.336	0.336	0.000	0.000	0.000	0.000
126	A	669	GLU	-1	-0.782	-0.894	28.951	9.536	9.536	0.000	0.000	0.000	0.000
127	A	670	GLU	-1	-0.768	-0.890	31.863	8.712	8.712	0.000	0.000	0.000	0.000
128	A	671	ASP	-1	-0.923	-0.938	33.590	8.532	8.532	0.000	0.000	0.000	0.000
129	A	672	VAL	0	-0.054	-0.036	27.048	0.199	0.199	0.000	0.000	0.000	0.000
130	A	673	ILE	0	-0.040	-0.017	29.300	0.326	0.326	0.000	0.000	0.000	0.000
131	A	674	TYR	0	-0.019	-0.034	30.528	0.174	0.174	0.000	0.000	0.000	0.000
132	A	675	LYS	1	0.855	0.924	29.522	-9.498	-9.498	0.000	0.000	0.000	0.000
133	A	676	TRP	0	-0.010	-0.024	24.334	-0.062	-0.062	0.000	0.000	0.000	0.000
134	A	677	TRP	0	-0.004	-0.025	27.898	0.281	0.281	0.000	0.000	0.000	0.000
135	A	678	ASP	-1	-0.942	-0.968	30.295	8.864	8.864	0.000	0.000	0.000	0.000
136	A	679	ASN	0	-0.162	-0.089	27.553	-0.060	-0.060	0.000	0.000	0.000	0.000
137	A	680	VAL	0	-0.027	0.019	25.987	0.484	0.484	0.000	0.000	0.000	0.000
138	A	681	SER	0	0.020	0.012	24.480	-0.388	-0.388	0.000	0.000	0.000	0.000
139	A	682	THR	0	0.018	-0.016	26.600	-0.164	-0.164	0.000	0.000	0.000	0.000
140	A	683	ASP	-1	-0.896	-0.938	24.936	11.635	11.635	0.000	0.000	0.000	0.000
141	A	684	PRO	0	0.099	0.024	27.908	0.108	0.108	0.000	0.000	0.000	0.000
142	A	685	ARG	1	0.841	0.949	20.237	-14.026	-14.026	0.000	0.000	0.000	0.000
143	A	686	TYR	0	-0.014	-0.017	20.892	0.358	0.358	0.000	0.000	0.000	0.000
144	A	687	ASP	-1	-0.881	-0.953	27.050	9.466	9.466	0.000	0.000	0.000	0.000
145	A	688	GLU	-1	-0.916	-0.945	28.906	9.565	9.565	0.000	0.000	0.000	0.000
146	A	689	VAL	0	0.029	-0.013	25.008	-0.236	-0.236	0.000	0.000	0.000	0.000
147	A	690	LYS	1	0.937	0.971	27.967	-10.341	-10.341	0.000	0.000	0.000	0.000
148	A	691	LYS	1	0.730	0.878	30.319	-9.646	-9.646	0.000	0.000	0.000	0.000
149	A	692	LEU	0	-0.034	-0.012	32.808	-0.264	-0.264	0.000	0.000	0.000	0.000
150	A	693	THR	0	0.071	0.022	29.277	-0.114	-0.114	0.000	0.000	0.000	0.000
151	A	694	VAL	0	-0.003	0.020	32.327	-0.115	-0.115	0.000	0.000	0.000	0.000
152	A	695	LYS	1	0.899	0.951	34.349	-8.228	-8.228	0.000	0.000	0.000	0.000
153	A	696	TRP	0	-0.008	0.006	30.370	-0.146	-0.146	0.000	0.000	0.000	0.000
154	A	697	VAL	0	0.066	0.031	32.266	-0.111	-0.111	0.000	0.000	0.000	0.000
155	A	698	GLU	-1	-0.852	-0.915	35.392	7.407	7.407	0.000	0.000	0.000	0.000
156	A	699	TRP	0	-0.086	-0.047	38.878	-0.318	-0.318	0.000	0.000	0.000	0.000
157	A	700	LEU	0	0.001	-0.007	34.582	-0.166	-0.166	0.000	0.000	0.000	0.000
158	A	701	GLN	0	0.002	0.018	37.597	0.084	0.084	0.000	0.000	0.000	0.000
159	A	702	ASN	0	-0.154	-0.093	40.380	-0.326	-0.326	0.000	0.000	0.000	0.000
160	A	703	ALA	0	-0.089	-0.032	41.880	-0.181	-0.181	0.000	0.000	0.000	0.000
161	A	704	ASP	-1	-0.939	-0.939	40.107	7.330	7.330	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:544:ASP)