FMO DATABASE

FMODB ID: MN8JZ

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	OptH
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	-1780930.887342
FMO2-HF: Nuclear repulsion	1714438.560616
FMO2-HF: Total energy	-66492.326726
FMO2-MP2: Total energy	-66687.619418

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.
97.634	100.885	2.068	-1.952	-3.367	0.006

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 : -0.953 / q_NPA : -0.975

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	-0.879	-0.940	3.328	21.795	24.768	0.038	-1.363	-1.648	0.006
4	A	547	LYS	1	0.953	0.964	3.898	-43.476	-43.104	0.001	-0.040	-0.333	0.000
5	A	548	GLU	-1	-0.849	-0.922	4.543	25.153	25.351	-0.001	-0.037	-0.159	0.000
6	A	549	GLY	0	0.022	0.023	6.506	-3.616	-3.616	0.000	0.000	0.000	0.000
7	A	550	ILE	0	-0.071	-0.042	8.223	-2.564	-2.564	0.000	0.000	0.000	0.000
8	A	551	ALA	0	0.016	0.009	9.132	-2.202	-2.202	0.000	0.000	0.000	0.000
9	A	552	THR	0	-0.047	-0.029	10.256	-1.922	-1.922	0.000	0.000	0.000	0.000
10	A	553	VAL	0	-0.007	-0.012	12.602	-1.619	-1.619	0.000	0.000	0.000	0.000
11	A	554	GLU	-1	-0.969	-0.998	13.467	18.188	18.188	0.000	0.000	0.000	0.000
12	A	555	ARG	1	0.865	0.933	11.166	-22.310	-22.310	0.000	0.000	0.000	0.000
13	A	556	ALA	0	0.040	-0.005	16.867	-0.916	-0.916	0.000	0.000	0.000	0.000
14	A	557	MET	0	-0.048	-0.010	16.896	-1.040	-1.040	0.000	0.000	0.000	0.000
15	A	558	GLU	-1	-1.015	-0.979	18.617	14.677	14.677	0.000	0.000	0.000	0.000
16	A	559	ASN	0	-0.097	-0.045	20.947	-1.137	-1.137	0.000	0.000	0.000	0.000
17	A	560	ASN	0	-0.102	-0.079	22.833	0.211	0.211	0.000	0.000	0.000	0.000
18	A	561	HIS	0	-0.025	0.034	19.299	0.014	0.014	0.000	0.000	0.000	0.000
19	A	562	ASP	-1	-0.815	-0.904	23.138	12.039	12.039	0.000	0.000	0.000	0.000
20	A	563	LEU	0	0.052	-0.010	21.946	0.420	0.420	0.000	0.000	0.000	0.000
21	A	564	ASP	-1	-0.869	-0.903	21.427	12.229	12.229	0.000	0.000	0.000	0.000
22	A	565	THR	0	-0.026	-0.016	20.637	0.490	0.490	0.000	0.000	0.000	0.000
23	A	566	ALA	0	0.048	0.027	18.168	0.666	0.666	0.000	0.000	0.000	0.000
24	A	567	LEU	0	-0.042	-0.041	16.953	1.020	1.020	0.000	0.000	0.000	0.000
25	A	568	LEU	0	-0.021	0.016	17.201	0.664	0.664	0.000	0.000	0.000	0.000
26	A	569	GLU	-1	-0.852	-0.908	13.516	19.861	19.861	0.000	0.000	0.000	0.000
27	A	570	LEU	0	0.040	0.018	11.377	1.269	1.269	0.000	0.000	0.000	0.000
28	A	571	ASN	0	0.009	-0.007	12.318	2.035	2.035	0.000	0.000	0.000	0.000
29	A	572	THR	0	-0.049	-0.023	13.264	0.262	0.262	0.000	0.000	0.000	0.000
30	A	573	LEU	0	0.017	-0.005	7.302	1.108	1.108	0.000	0.000	0.000	0.000
31	A	574	ARG	1	0.864	0.946	8.856	-16.826	-16.826	0.000	0.000	0.000	0.000
32	A	575	MET	0	-0.048	-0.032	9.947	0.597	0.597	0.000	0.000	0.000	0.000
33	A	576	SER	0	-0.070	-0.011	9.383	0.676	0.676	0.000	0.000	0.000	0.000
34	A	577	MET	0	-0.028	-0.022	2.375	-0.429	-0.721	2.030	-0.512	-1.227	0.000
35	A	578	ASN	0	-0.078	-0.023	6.499	0.879	0.879	0.000	0.000	0.000	0.000
36	A	579	VAL	0	0.007	0.028	6.350	1.323	1.323	0.000	0.000	0.000	0.000
37	A	580	THR	0	-0.033	-0.057	8.959	-3.244	-3.244	0.000	0.000	0.000	0.000
38	A	581	TYR	0	0.087	0.008	11.583	1.157	1.157	0.000	0.000	0.000	0.000
39	A	582	HIS	1	0.849	0.941	11.557	-20.509	-20.509	0.000	0.000	0.000	0.000
40	A	583	GLU	-1	-0.787	-0.879	7.938	25.110	25.110	0.000	0.000	0.000	0.000
41	A	584	VAL	0	-0.018	-0.006	9.989	0.601	0.601	0.000	0.000	0.000	0.000
42	A	585	ARG	1	0.818	0.913	11.778	-16.808	-16.808	0.000	0.000	0.000	0.000
43	A	586	ILE	0	0.014	0.013	9.883	-0.739	-0.739	0.000	0.000	0.000	0.000
44	A	587	ALA	0	-0.027	-0.014	8.952	-0.387	-0.387	0.000	0.000	0.000	0.000
45	A	588	THR	0	0.015	0.002	10.741	-0.921	-0.921	0.000	0.000	0.000	0.000
46	A	589	ILE	0	0.019	0.015	14.309	-0.849	-0.849	0.000	0.000	0.000	0.000
47	A	590	THR	0	-0.036	-0.018	11.334	-1.076	-1.076	0.000	0.000	0.000	0.000
48	A	591	ALA	0	0.036	0.025	13.180	-0.611	-0.611	0.000	0.000	0.000	0.000
49	A	592	LEU	0	0.006	-0.009	14.670	-0.931	-0.931	0.000	0.000	0.000	0.000
50	A	593	LEU	0	0.012	0.001	17.723	-0.771	-0.771	0.000	0.000	0.000	0.000
51	A	594	ARG	1	0.997	1.013	10.569	-22.505	-22.505	0.000	0.000	0.000	0.000
52	A	595	ARG	1	0.971	0.999	17.863	-13.967	-13.967	0.000	0.000	0.000	0.000
53	A	596	VAL	0	-0.019	-0.014	20.115	-0.693	-0.693	0.000	0.000	0.000	0.000
54	A	597	TYR	0	0.018	-0.002	20.491	-0.471	-0.471	0.000	0.000	0.000	0.000
55	A	598	HIS	0	0.007	0.002	20.734	-0.598	-0.598	0.000	0.000	0.000	0.000
56	A	599	PHE	0	-0.032	-0.028	22.665	-0.524	-0.524	0.000	0.000	0.000	0.000
57	A	600	ILE	0	-0.010	0.009	25.592	-0.479	-0.479	0.000	0.000	0.000	0.000
58	A	601	ALA	0	0.003	0.007	24.766	-0.397	-0.397	0.000	0.000	0.000	0.000
59	A	602	THR	0	-0.074	-0.022	25.406	-0.396	-0.396	0.000	0.000	0.000	0.000
60	A	603	GLN	0	-0.063	-0.034	28.127	-0.326	-0.326	0.000	0.000	0.000	0.000
61	A	604	THR	0	-0.027	-0.011	28.402	-0.338	-0.338	0.000	0.000	0.000	0.000
62	A	605	LEU	0	-0.047	-0.040	28.495	-0.200	-0.200	0.000	0.000	0.000	0.000
63	A	606	GLY	0	0.032	0.037	30.236	0.149	0.149	0.000	0.000	0.000	0.000
64	A	607	PRO	0	0.048	0.000	29.163	0.186	0.186	0.000	0.000	0.000	0.000
65	A	608	LYS	1	1.016	1.013	29.231	-8.344	-8.344	0.000	0.000	0.000	0.000
66	A	609	ASP	-1	-0.893	-0.946	30.419	9.037	9.037	0.000	0.000	0.000	0.000
67	A	610	ALA	0	-0.015	-0.003	26.402	0.177	0.177	0.000	0.000	0.000	0.000
68	A	611	VAL	0	0.003	0.006	25.694	0.368	0.368	0.000	0.000	0.000	0.000
69	A	612	VAL	0	0.013	0.008	26.545	0.240	0.240	0.000	0.000	0.000	0.000
70	A	613	LYS	1	0.889	0.953	26.506	-10.404	-10.404	0.000	0.000	0.000	0.000
71	A	614	VAL	0	-0.049	-0.027	21.489	0.125	0.125	0.000	0.000	0.000	0.000
72	A	615	PHE	0	0.043	-0.002	21.202	0.293	0.293	0.000	0.000	0.000	0.000
73	A	616	ASN	0	0.051	0.047	25.005	0.177	0.177	0.000	0.000	0.000	0.000
74	A	617	GLN	0	-0.056	-0.014	24.991	-0.169	-0.169	0.000	0.000	0.000	0.000
75	A	618	TRP	0	0.042	0.001	20.702	0.249	0.249	0.000	0.000	0.000	0.000
76	A	619	GLY	0	0.033	0.028	21.703	0.500	0.500	0.000	0.000	0.000	0.000
77	A	620	LEU	0	0.016	-0.008	23.312	0.108	0.108	0.000	0.000	0.000	0.000
78	A	621	LEU	0	-0.054	-0.034	17.824	-0.063	-0.063	0.000	0.000	0.000	0.000
79	A	622	PHE	0	0.042	0.005	17.623	0.417	0.417	0.000	0.000	0.000	0.000
80	A	623	LYS	1	0.982	1.016	21.057	-10.467	-10.467	0.000	0.000	0.000	0.000
81	A	624	ARG	1	0.785	0.890	21.386	-12.696	-12.696	0.000	0.000	0.000	0.000
82	A	625	GLN	0	-0.058	-0.057	15.723	0.540	0.540	0.000	0.000	0.000	0.000
83	A	626	ALA	0	0.032	0.023	18.260	0.774	0.774	0.000	0.000	0.000	0.000
84	A	627	PHE	0	-0.097	-0.041	19.241	-0.505	-0.505	0.000	0.000	0.000	0.000
85	A	628	ASP	-1	-0.854	-0.916	23.396	12.137	12.137	0.000	0.000	0.000	0.000
86	A	629	GLU	-1	-0.849	-0.946	24.409	10.289	10.289	0.000	0.000	0.000	0.000
87	A	630	GLU	-1	-0.907	-0.953	22.664	12.906	12.906	0.000	0.000	0.000	0.000
88	A	631	GLU	-1	-0.821	-0.915	19.049	15.590	15.590	0.000	0.000	0.000	0.000
89	A	632	TYR	0	0.025	0.004	20.630	0.573	0.573	0.000	0.000	0.000	0.000
90	A	633	ILE	0	-0.017	0.002	23.205	0.056	0.056	0.000	0.000	0.000	0.000
91	A	634	ASP	-1	-0.807	-0.905	16.867	17.311	17.311	0.000	0.000	0.000	0.000
92	A	635	LEU	0	-0.037	-0.013	18.498	0.568	0.568	0.000	0.000	0.000	0.000
93	A	636	MET	0	-0.002	-0.003	19.849	0.259	0.259	0.000	0.000	0.000	0.000
94	A	637	ASN	0	-0.001	0.011	20.229	-0.543	-0.543	0.000	0.000	0.000	0.000
95	A	638	ILE	0	0.023	0.016	14.740	0.353	0.353	0.000	0.000	0.000	0.000
96	A	639	ILE	0	-0.019	-0.001	17.895	0.232	0.232	0.000	0.000	0.000	0.000
97	A	640	MET	0	-0.006	0.001	20.019	-0.322	-0.322	0.000	0.000	0.000	0.000
98	A	641	GLU	-1	-0.946	-0.988	17.324	15.693	15.693	0.000	0.000	0.000	0.000
99	A	642	LYS	1	0.874	0.920	11.770	-20.886	-20.886	0.000	0.000	0.000	0.000
100	A	643	ILE	0	-0.038	0.000	17.529	-0.030	-0.030	0.000	0.000	0.000	0.000
101	A	644	VAL	0	-0.016	-0.018	20.935	-0.214	-0.214	0.000	0.000	0.000	0.000
102	A	645	GLU	-1	-0.962	-0.975	13.615	19.554	19.554	0.000	0.000	0.000	0.000
103	A	646	GLN	0	-0.046	-0.010	17.386	0.766	0.766	0.000	0.000	0.000	0.000
104	A	647	SER	0	-0.077	-0.034	19.084	-0.380	-0.380	0.000	0.000	0.000	0.000
105	A	648	PHE	0	-0.011	-0.003	20.971	-0.201	-0.201	0.000	0.000	0.000	0.000
106	A	649	ASP	-1	-0.855	-0.935	25.001	10.405	10.405	0.000	0.000	0.000	0.000
107	A	650	LYN	0	-0.068	-0.015	28.034	-0.214	-0.214	0.000	0.000	0.000	0.000
108	A	651	PRO	0	0.029	0.004	25.940	0.017	0.017	0.000	0.000	0.000	0.000
109	A	652	ASP	-1	-0.849	-0.928	27.256	9.561	9.561	0.000	0.000	0.000	0.000
110	A	653	LEU	0	-0.031	-0.020	29.949	-0.093	-0.093	0.000	0.000	0.000	0.000
111	A	654	ILE	0	-0.026	0.002	24.208	-0.083	-0.083	0.000	0.000	0.000	0.000
112	A	655	LEU	0	0.030	0.007	24.358	0.156	0.156	0.000	0.000	0.000	0.000
113	A	656	PHE	0	-0.019	-0.011	26.678	-0.064	-0.064	0.000	0.000	0.000	0.000
114	A	657	SER	0	-0.039	-0.048	28.884	-0.248	-0.248	0.000	0.000	0.000	0.000
115	A	658	ALA	0	-0.013	-0.010	24.520	-0.075	-0.075	0.000	0.000	0.000	0.000
116	A	659	LEU	0	0.009	0.002	25.583	0.054	0.054	0.000	0.000	0.000	0.000
117	A	660	VAL	0	0.038	0.029	27.904	-0.125	-0.125	0.000	0.000	0.000	0.000
118	A	661	SER	0	-0.038	-0.015	27.927	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	662	LEU	0	-0.039	-0.033	23.767	0.005	0.005	0.000	0.000	0.000	0.000
120	A	663	TYR	0	-0.059	-0.051	28.090	-0.035	-0.035	0.000	0.000	0.000	0.000
121	A	664	ASP	-1	-0.903	-0.948	31.344	8.647	8.647	0.000	0.000	0.000	0.000
122	A	665	ASN	0	-0.177	-0.083	29.372	-0.285	-0.285	0.000	0.000	0.000	0.000
123	A	666	ASP	-1	-0.916	-0.957	30.821	9.013	9.013	0.000	0.000	0.000	0.000
124	A	667	ILE	0	-0.187	-0.083	24.704	0.223	0.223	0.000	0.000	0.000	0.000
125	A	668	ILE	0	-0.050	-0.028	26.303	0.347	0.347	0.000	0.000	0.000	0.000
126	A	669	GLU	-1	-0.767	-0.893	28.951	9.265	9.265	0.000	0.000	0.000	0.000
127	A	670	GLU	-1	-0.774	-0.906	31.863	8.676	8.676	0.000	0.000	0.000	0.000
128	A	671	ASP	-1	-0.921	-0.930	33.612	8.530	8.530	0.000	0.000	0.000	0.000
129	A	672	VAL	0	-0.043	-0.027	27.053	0.225	0.225	0.000	0.000	0.000	0.000
130	A	673	ILE	0	-0.059	-0.027	29.300	0.338	0.338	0.000	0.000	0.000	0.000
131	A	674	TYR	0	-0.026	-0.071	30.528	0.196	0.196	0.000	0.000	0.000	0.000
132	A	675	LYS	1	0.952	0.993	29.446	-9.575	-9.575	0.000	0.000	0.000	0.000
133	A	676	TRP	0	-0.030	-0.031	24.172	-0.082	-0.082	0.000	0.000	0.000	0.000
134	A	677	TRP	0	-0.009	-0.025	27.898	0.280	0.280	0.000	0.000	0.000	0.000
135	A	678	ASP	-1	-0.928	-0.966	30.295	8.854	8.854	0.000	0.000	0.000	0.000
136	A	679	ASN	0	-0.164	-0.084	27.600	-0.119	-0.119	0.000	0.000	0.000	0.000
137	A	680	VAL	0	-0.021	0.022	25.979	0.480	0.480	0.000	0.000	0.000	0.000
138	A	681	SER	0	0.012	0.005	24.380	-0.380	-0.380	0.000	0.000	0.000	0.000
139	A	682	THR	0	-0.009	-0.029	26.452	-0.098	-0.098	0.000	0.000	0.000	0.000
140	A	683	ASP	-1	-0.859	-0.920	24.817	11.410	11.410	0.000	0.000	0.000	0.000
141	A	684	PRO	0	0.089	0.021	27.565	0.104	0.104	0.000	0.000	0.000	0.000
142	A	685	ARG	1	0.845	0.949	19.929	-13.822	-13.822	0.000	0.000	0.000	0.000
143	A	686	TYR	0	-0.023	-0.022	20.869	0.493	0.493	0.000	0.000	0.000	0.000
144	A	687	ASP	-1	-0.887	-0.951	26.733	9.351	9.351	0.000	0.000	0.000	0.000
145	A	688	GLU	-1	-0.992	-1.010	28.754	9.894	9.894	0.000	0.000	0.000	0.000
146	A	689	VAL	0	0.029	-0.003	24.971	-0.221	-0.221	0.000	0.000	0.000	0.000
147	A	690	LYS	1	0.947	0.976	27.856	-10.231	-10.231	0.000	0.000	0.000	0.000
148	A	691	LYS	1	0.865	0.958	30.146	-9.331	-9.331	0.000	0.000	0.000	0.000
149	A	692	LEU	0	-0.021	-0.010	32.628	-0.259	-0.259	0.000	0.000	0.000	0.000
150	A	693	THR	0	0.016	0.008	29.326	-0.291	-0.291	0.000	0.000	0.000	0.000
151	A	694	VAL	0	0.054	0.047	32.297	-0.118	-0.118	0.000	0.000	0.000	0.000
152	A	695	LYS	1	0.904	0.943	34.296	-8.077	-8.077	0.000	0.000	0.000	0.000
153	A	696	TRP	0	-0.008	0.011	30.636	-0.137	-0.137	0.000	0.000	0.000	0.000
154	A	697	VAL	0	0.079	0.038	32.398	-0.115	-0.115	0.000	0.000	0.000	0.000
155	A	698	GLU	-1	-0.907	-0.950	35.392	7.387	7.387	0.000	0.000	0.000	0.000
156	A	699	TRP	0	-0.125	-0.074	38.878	-0.301	-0.301	0.000	0.000	0.000	0.000
157	A	700	LEU	0	0.004	-0.008	34.545	-0.165	-0.165	0.000	0.000	0.000	0.000
158	A	701	GLN	0	0.022	0.037	37.645	0.059	0.059	0.000	0.000	0.000	0.000
159	A	702	ASN	0	-0.087	-0.046	40.380	-0.208	-0.208	0.000	0.000	0.000	0.000
160	A	703	ALA	0	-0.096	-0.040	41.913	-0.186	-0.186	0.000	0.000	0.000	0.000
161	A	704	ASP	-1	-0.914	-0.894	39.733	7.565	7.565	0.000	0.000	0.000	0.000

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