FMO DATABASE

FMODB ID: 76NQK

Calculation Name: 1QZM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QZM

Chain ID: A

ChEMBL ID:

UniProt ID: P0A9M0

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	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	94
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-707975.940431
FMO2-HF: Nuclear repulsion	670740.450194
FMO2-HF: Total energy	-37235.490237
FMO2-MP2: Total energy	-37346.552959

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:491:SER)

Summations of interaction energy for fragment #1(A:491:SER)

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.
-4.554	-2.053	0.008	-1.465	-1.044	0.005

Interaction energy analysis for fragmet #1(A:491:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / q_NPA : 0.020

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	493	TYR	0	-0.056	-0.011	3.537	-2.979	-0.478	0.008	-1.465	-1.044	0.005
4	A	494	THR	0	0.013	-0.035	5.840	0.960	0.960	0.000	0.000	0.000	0.000
5	A	495	GLU	-1	-0.810	-0.886	7.479	-0.207	-0.207	0.000	0.000	0.000	0.000
6	A	496	ASP	-1	-0.839	-0.919	11.191	-0.689	-0.689	0.000	0.000	0.000	0.000
7	A	497	GLU	-1	-0.778	-0.850	6.866	-2.787	-2.787	0.000	0.000	0.000	0.000
8	A	498	LYS	1	0.821	0.906	8.788	0.322	0.322	0.000	0.000	0.000	0.000
9	A	499	LEU	0	0.004	0.016	12.147	0.093	0.093	0.000	0.000	0.000	0.000
10	A	500	ASN	0	-0.004	-0.009	14.313	0.128	0.128	0.000	0.000	0.000	0.000
11	A	501	ILE	0	-0.027	-0.016	11.126	0.079	0.079	0.000	0.000	0.000	0.000
12	A	502	ALA	0	-0.013	-0.025	15.449	0.075	0.075	0.000	0.000	0.000	0.000
13	A	503	LYS	1	0.846	0.899	17.786	0.378	0.378	0.000	0.000	0.000	0.000
14	A	504	ARG	1	0.928	0.973	18.467	0.476	0.476	0.000	0.000	0.000	0.000
15	A	505	HIS	0	-0.008	0.005	16.505	0.068	0.068	0.000	0.000	0.000	0.000
16	A	506	LEU	0	-0.043	-0.024	15.833	0.046	0.046	0.000	0.000	0.000	0.000
17	A	507	LEU	0	0.045	0.019	20.347	0.037	0.037	0.000	0.000	0.000	0.000
18	A	508	PRO	0	0.010	0.006	22.600	0.029	0.029	0.000	0.000	0.000	0.000
19	A	509	LYS	1	0.892	0.931	19.938	0.286	0.286	0.000	0.000	0.000	0.000
20	A	510	GLN	0	-0.020	-0.030	22.752	0.044	0.044	0.000	0.000	0.000	0.000
21	A	511	ILE	0	0.072	0.035	25.807	0.020	0.020	0.000	0.000	0.000	0.000
22	A	512	GLU	-1	-0.864	-0.910	28.645	-0.160	-0.160	0.000	0.000	0.000	0.000
23	A	513	ARG	1	0.886	0.940	25.831	0.138	0.138	0.000	0.000	0.000	0.000
24	A	514	ASN	0	-0.116	-0.056	27.912	0.023	0.023	0.000	0.000	0.000	0.000
25	A	515	ALA	0	0.032	0.009	31.411	0.006	0.006	0.000	0.000	0.000	0.000
26	A	516	LEU	0	0.047	0.056	30.636	0.005	0.005	0.000	0.000	0.000	0.000
27	A	517	LYS	1	0.774	0.863	34.036	0.097	0.097	0.000	0.000	0.000	0.000
28	A	518	LYS	1	0.839	0.889	29.406	0.179	0.179	0.000	0.000	0.000	0.000
29	A	519	GLY	0	0.064	0.039	32.133	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	520	GLU	-1	-0.842	-0.911	34.265	-0.090	-0.090	0.000	0.000	0.000	0.000
31	A	521	LEU	0	-0.079	-0.046	28.571	0.008	0.008	0.000	0.000	0.000	0.000
32	A	522	THR	0	-0.003	0.001	28.671	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	523	VAL	0	-0.038	-0.029	23.781	0.010	0.010	0.000	0.000	0.000	0.000
34	A	524	ASP	-1	-0.751	-0.842	24.823	-0.193	-0.193	0.000	0.000	0.000	0.000
35	A	525	ASP	-1	-0.760	-0.898	20.304	-0.319	-0.319	0.000	0.000	0.000	0.000
36	A	526	SER	0	-0.039	-0.035	20.140	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	527	ALA	0	0.047	0.040	21.586	0.013	0.013	0.000	0.000	0.000	0.000
38	A	528	ILE	0	-0.034	-0.023	17.232	0.006	0.006	0.000	0.000	0.000	0.000
39	A	529	ILE	0	0.004	-0.006	15.340	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	530	GLY	0	0.048	0.027	17.134	0.028	0.028	0.000	0.000	0.000	0.000
41	A	531	ILE	0	-0.051	-0.036	17.591	0.035	0.035	0.000	0.000	0.000	0.000
42	A	532	ILE	0	-0.044	-0.024	12.424	0.042	0.042	0.000	0.000	0.000	0.000
43	A	533	ARG	1	0.851	0.892	14.420	0.292	0.292	0.000	0.000	0.000	0.000
44	A	534	TYR	0	0.031	0.024	15.575	0.039	0.039	0.000	0.000	0.000	0.000
45	A	535	TYR	0	-0.045	-0.036	17.965	0.021	0.021	0.000	0.000	0.000	0.000
46	A	536	THR	0	-0.154	-0.075	13.903	0.001	0.001	0.000	0.000	0.000	0.000
47	A	537	ARG	1	1.019	1.002	12.297	-0.394	-0.394	0.000	0.000	0.000	0.000
48	A	538	GLU	-1	-0.832	-0.904	10.389	0.011	0.011	0.000	0.000	0.000	0.000
49	A	539	ALA	0	0.063	0.028	5.189	0.010	0.010	0.000	0.000	0.000	0.000
50	A	540	GLY	0	0.030	0.024	6.958	-0.726	-0.726	0.000	0.000	0.000	0.000
51	A	541	VAL	0	0.049	0.015	9.517	0.062	0.062	0.000	0.000	0.000	0.000
52	A	542	ARG	1	0.972	0.982	12.752	0.058	0.058	0.000	0.000	0.000	0.000
53	A	543	GLY	0	-0.040	-0.031	14.947	0.030	0.030	0.000	0.000	0.000	0.000
54	A	544	LEU	0	0.057	0.027	13.856	0.010	0.010	0.000	0.000	0.000	0.000
55	A	545	GLU	-1	-0.761	-0.846	16.900	-0.246	-0.246	0.000	0.000	0.000	0.000
56	A	546	ARG	1	0.850	0.928	18.093	0.006	0.006	0.000	0.000	0.000	0.000
57	A	547	GLU	-1	-0.708	-0.819	19.754	0.002	0.002	0.000	0.000	0.000	0.000
58	A	548	ILE	0	0.086	0.046	19.534	0.005	0.005	0.000	0.000	0.000	0.000
59	A	549	SER	0	-0.035	-0.029	22.836	0.012	0.012	0.000	0.000	0.000	0.000
60	A	550	LYS	1	0.744	0.861	24.348	0.032	0.032	0.000	0.000	0.000	0.000
61	A	551	LEU	0	0.025	0.024	24.374	0.008	0.008	0.000	0.000	0.000	0.000
62	A	552	CYS	0	-0.002	0.004	25.939	0.001	0.001	0.000	0.000	0.000	0.000
63	A	553	ARG	1	0.951	0.988	27.552	0.063	0.063	0.000	0.000	0.000	0.000
64	A	554	LYS	1	0.894	0.949	29.512	0.046	0.046	0.000	0.000	0.000	0.000
65	A	555	ALA	0	0.072	0.046	31.163	0.005	0.005	0.000	0.000	0.000	0.000
66	A	556	VAL	0	0.036	0.022	32.918	0.005	0.005	0.000	0.000	0.000	0.000
67	A	557	LYS	1	0.827	0.908	34.614	0.053	0.053	0.000	0.000	0.000	0.000
68	A	558	GLN	0	0.101	0.067	35.139	0.001	0.001	0.000	0.000	0.000	0.000
69	A	559	LEU	0	0.050	0.025	36.099	0.004	0.004	0.000	0.000	0.000	0.000
70	A	560	LEU	0	-0.055	-0.033	38.103	0.004	0.004	0.000	0.000	0.000	0.000
71	A	561	LEU	0	-0.072	-0.032	39.263	0.004	0.004	0.000	0.000	0.000	0.000
72	A	562	ASP	-1	-0.780	-0.862	41.808	-0.045	-0.045	0.000	0.000	0.000	0.000
73	A	563	LYS	1	0.886	0.933	42.684	0.042	0.042	0.000	0.000	0.000	0.000
74	A	564	SER	0	-0.023	-0.030	45.015	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	565	LEU	0	-0.031	-0.002	38.771	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	566	LYS	1	0.820	0.896	40.442	0.065	0.065	0.000	0.000	0.000	0.000
77	A	567	HIS	0	-0.004	0.016	33.656	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	568	ILE	0	-0.027	0.001	32.142	0.007	0.007	0.000	0.000	0.000	0.000
79	A	569	GLU	-1	-0.858	-0.923	31.399	-0.115	-0.115	0.000	0.000	0.000	0.000
80	A	570	ILE	0	-0.048	-0.016	26.799	0.008	0.008	0.000	0.000	0.000	0.000
81	A	571	ASN	0	0.052	0.016	26.141	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	572	GLY	0	-0.008	-0.025	24.183	0.007	0.007	0.000	0.000	0.000	0.000
83	A	573	ASP	-1	-0.921	-0.954	24.964	-0.083	-0.083	0.000	0.000	0.000	0.000
84	A	574	ASN	0	0.038	0.011	28.317	0.003	0.003	0.000	0.000	0.000	0.000
85	A	575	LEU	0	-0.007	0.010	22.029	0.004	0.004	0.000	0.000	0.000	0.000
86	A	576	HIS	0	-0.008	-0.006	26.600	0.004	0.004	0.000	0.000	0.000	0.000
87	A	577	ASP	-1	-0.871	-0.927	27.790	-0.038	-0.038	0.000	0.000	0.000	0.000
88	A	578	TYR	0	-0.111	-0.076	28.168	0.001	0.001	0.000	0.000	0.000	0.000
89	A	579	LEU	0	-0.098	-0.064	22.649	0.005	0.005	0.000	0.000	0.000	0.000
90	A	580	GLY	0	0.035	0.033	26.306	0.013	0.013	0.000	0.000	0.000	0.000
91	A	581	VAL	0	0.039	0.018	26.606	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	582	GLN	0	0.011	0.014	22.002	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	583	ARG	1	0.797	0.872	20.084	-0.034	-0.034	0.000	0.000	0.000	0.000
94	A	584	PHE	0	-0.017	-0.002	16.866	0.049	0.049	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:491:SER)